Rep:Mod:00636773PhysResults
This page contains the results and proofs of convergence for the page Mod:00636773Phys.
The Cope Rearrangement
Optimising the Reactants and Products
a)
| Property: | 1,5-Hexadiene anti2: |
|---|---|
| File type: | .log |
| Calculation type: | FOPT |
| Calculation method: | RHF |
| Basis set: | 3-21G |
| Final energy: | -231.69253530 a.u. |
| Gradient: | 0.00000422 a.u. |
| Dipole moment: | 0.0000 Debye |
| Point group: | C1 |
| Calculation time: | 0:12.0 |
Item Value Threshold Converged?
Maximum Force 0.000060 0.000450 YES
RMS Force 0.000010 0.000300 YES
Maximum Displacement 0.000488 0.001800 YES
RMS Displacement 0.000171 0.001200 YES
Predicted change in Energy=-2.036954D-08
Optimization completed.
-- Stationary point found.
|
b)
| Property: | 1,5-Hexadiene gauche5: |
|---|---|
| File type: | .log |
| Calculation type: | FOPT |
| Calculation method: | RHF |
| Basis set: | 3-21G |
| Final energy: | -231.68961573 a.u. |
| Gradient: | 0.00000942 a.u. |
| Dipole moment: | 0.4433 Debye |
| Point group: | C1 |
| Calculation time: | 0:25.0 |
Item Value Threshold Converged?
Maximum Force 0.000020 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.001781 0.001800 YES
RMS Displacement 0.000612 0.001200 YES
Predicted change in Energy=-3.730610D-08
Optimization completed.
-- Stationary point found.
|
c)
| Property: | 1,5-Hexadiene gauche3: |
|---|---|
| File type: | .log |
| Calculation type: | FOPT |
| Calculation method: | RHF |
| Basis set: | 3-21G |
| Final energy: | -231.69266121 a.u. |
| Gradient: | 0.00000874 a.u. |
| Dipole moment: | 0.3403 Debye |
| Point group: | C1 |
| Calculation time: | 0:14.0 |
Item Value Threshold Converged?
Maximum Force 0.000024 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.001187 0.001800 YES
RMS Displacement 0.000430 0.001200 YES
Predicted change in Energy=-1.673403D-08
Optimization completed.
-- Stationary point found.
|
d)
e)
f)
| Property: | 1,5-Hexadiene anti2: |
|---|---|
| File type: | .log |
| Calculation type: | FOPT |
| Calculation method: | RB3LYP |
| Basis set: | 6-31G(d) |
| Final energy: | -234.61171035 a.u. |
| Gradient: | 0.00001358 a.u. |
| Dipole moment: | 0.0000 Debye |
| Point group: | C1 |
| Calculation time: | 1:09.0 |
Item Value Threshold Converged?
Maximum Force 0.000016 0.000450 YES
RMS Force 0.000007 0.000300 YES
Maximum Displacement 0.000261 0.001800 YES
RMS Displacement 0.000089 0.001200 YES
Predicted change in Energy=-1.678500D-08
Optimization completed.
-- Stationary point found.
|
g)
| Property: | 1,5-Hexadiene anti2: |
|---|---|
| File type: | .log |
| Calculation type: | FREQ |
| Calculation method: | RB3LYP |
| Basis set: | 6-31G(d) |
| Final energy: | -234.61171035 a.u. |
| Gradient: | 0.00001349 a.u. |
| Dipole moment: | 0.0000 Debye |
| Point group: | C1 |
| Calculation time: | 1:14.0 |
Low frequencies --- -9.4888 -0.0004 0.0002 0.0005 3.7504 13.0077
Low frequencies --- 74.2851 80.9987 121.4166
Item Value Threshold Converged?
Maximum Force 0.000035 0.000450 YES
RMS Force 0.000013 0.000300 YES
Maximum Displacement 0.000283 0.001800 YES
RMS Displacement 0.000118 0.001200 YES
Predicted change in Energy=-1.589925D-08
Optimization completed.
-- Stationary point found.
|
Optimising the "Chair" and "Boat" Transition Structures
a)
| Property: | Allyl: |
|---|---|
| File type: | .log |
| Calculation type: | FOPT |
| Calculation method: | UHF |
| Basis set: | 3-21G |
| Final energy: | -115.82304010 a.u. |
| Gradient: | 0.00002061 a.u. |
| Dipole moment: | 0.0292 Debye |
| Point group: | C1 |
| Calculation time: | 0:15.0 |
Item Value Threshold Converged?
Maximum Force 0.000041 0.000450 YES
RMS Force 0.000012 0.000300 YES
Maximum Displacement 0.000133 0.001800 YES
RMS Displacement 0.000055 0.001200 YES
Predicted change in Energy=-6.723108D-09
Optimization completed.
-- Stationary point found.
|
b)
| Property: | Cope Transition 1 Opt: | Cope Transition 1 Freq: |
|---|---|---|
| File type: | .log | .log |
| Calculation type: | FTS | FREQ |
| Calculation method: | RHF | RHF |
| Basis set: | 3-21G | 3-21G |
| Final energy: | -231.61932244 | -231.61932244 |
| Gradient: | 0.00001717 a.u. | 0.00001717 a.u. |
| Dipole moment: | 0.0005 Debye | 0.0005 Debye |
| Point group: | C1 | C1 |
| Calculation time: | 0:32.0 | 0:05.0 |
Item Value Threshold Converged?
Maximum Force 0.000047 0.000450 YES
RMS Force 0.000013 0.000300 YES
Maximum Displacement 0.001192 0.001800 YES
RMS Displacement 0.000292 0.001200 YES
Predicted change in Energy=-4.873471D-08
Optimization completed.
-- Stationary point found.
|
Low frequencies --- -817.9155 -1.2634 -0.0008 -0.0008 -0.0007 0.8487
Low frequencies --- 2.5901 209.5368 395.9964
Item Value Threshold Converged?
Maximum Force 0.000049 0.000450 YES
RMS Force 0.000012 0.000300 YES
Maximum Displacement 0.000775 0.001800 YES
RMS Displacement 0.000144 0.001200 YES
Predicted change in Energy=-3.998518D-08
Optimization completed.
-- Stationary point found.
|
c)
| Property: | Cope Transition 2 Frozen: | |
|---|---|---|
| Attempt: | 1 | 2 |
| File type: | .log | .log |
| Calculation type: | FOPT | FOPT |
| Calculation method: | RHF | RHF |
| Basis set: | 3-21G | 3-21G |
| Final energy: | -231.61402414 a.u. | -231.61517051 a.u. |
| Gradient: | 0.00433892 a.u. | 0.00327275 a.u. |
| Dipole moment: | 0.0007 Debye | 0.0002 Debye |
| Point group: | C1 | C1 |
| Calculation time: | 0:22.0 | 0:25.0 |
Item Value Threshold Converged?
Maximum Force 0.000064 0.000450 YES
RMS Force 0.000016 0.000300 YES
Maximum Displacement 0.001097 0.001800 YES
RMS Displacement 0.000215 0.001200 YES
Predicted change in Energy=-1.050147D-07
Optimization completed.
-- Stationary point found.
|
Item Value Threshold Converged?
Maximum Force 0.000093 0.000450 YES
RMS Force 0.000021 0.000300 YES
Maximum Displacement 0.001292 0.001800 YES
RMS Displacement 0.000256 0.001200 YES
Predicted change in Energy=-2.051142D-07
Optimization completed.
-- Stationary point found.
|
d)
| Property: | Cope Transition 2 Derivative: | ||
|---|---|---|---|
| Attempt: | 1 | 2 | Freq. Analysis |
| File type: | .log | .log | .log |
| Calculation type: | FTS | FTS | FREQ |
| Calculation method: | RHF | RHF | RHF |
| Basis set: | 3-21G | 3-21G | 3-21G |
| Final energy: | -231.61932239 a.u. | -231.61932233 a.u. | -231.61932197 a.u. |
| Gradient: | 0.00002186 a.u. | 0.00002118 a.u. | 0.00010669 a.u. |
| Dipole moment: | 0.0005 Debye | 0.0001 Debye | 0.0005 Debye |
| Point group: | C1 | C1 | C1 |
| Calculation time: | 0:14.0 | 0:14.0 | 0:07.0 |
Item Value Threshold Converged?
Maximum Force 0.000060 0.000450 YES
RMS Force 0.000013 0.000300 YES
Maximum Displacement 0.000661 0.001800 YES
RMS Displacement 0.000238 0.001200 YES
Predicted change in Energy=-8.062778D-08
Optimization completed.
-- Stationary point found.
|
Item Value Threshold Converged?
Maximum Force 0.000073 0.000450 YES
RMS Force 0.000020 0.000300 YES
Maximum Displacement 0.001609 0.001800 YES
RMS Displacement 0.000412 0.001200 YES
Predicted change in Energy=-1.699318D-07
Optimization completed.
-- Stationary point found.
|
Low frequencies --- -817.9855 -10.0501 -5.3819 -0.0006 -0.0005 0.0008
Low frequencies --- 7.3345 209.6300 396.8543
Item Value Threshold Converged?
Maximum Force 0.000073 0.000450 YES
RMS Force 0.000020 0.000300 YES
Maximum Displacement 0.001310 0.001800 YES
RMS Displacement 0.000335 0.001200 YES
Predicted change in Energy=-1.562620D-07
Optimization completed.
-- Stationary point found.
|
e)
| Property: | QST2 Failed Chair Transition State: | QST2 Boat Transition State: | QST3 Boat Transition State: |
|---|---|---|---|
| File type: | .log | .log | .log |
| Calculation type: | FREQ | FREQ | FREQ |
| Calculation method: | RHF | RHF | RHF |
| Basis set: | 3-21G | 3-21G | 3-21G |
| Final energy: | -231.61932241 a.u. | -231.60280243 a.u. | -231.60280235 a.u. |
| Gradient: | 0.00001535 a.u. | 0.00001535 a.u. | 0.00002808 a.u. |
| Dipole moment: | 0.0003 Debye | 0.1585 Debye | 0.1584 Debye |
| Point group: | C1 | C1 | C1 |
| Calculation time: | 0:06.0 | 0:05.0 | 0:14.0 |
Failed Boat Structure:
Low frequencies --- -817.9628 -4.2607 -1.5164 -0.0005 -0.0005 0.0003
Low frequencies --- 3.1237 209.5576 396.1571
Item Value Threshold Converged?
Maximum Force 0.000045 0.000450 YES
RMS Force 0.000013 0.000300 YES
Maximum Displacement 0.001225 0.001800 YES
RMS Displacement 0.000325 0.001200 YES
Predicted change in Energy=-7.318259D-08
Optimization completed.
-- Stationary point found.
|
QST2 Boat Structure:
Low frequencies --- -840.1795 -3.1626 -1.3915 -0.0006 -0.0003 -0.0002
Low frequencies --- 2.5397 155.2565 382.1701
Item Value Threshold Converged?
Maximum Force 0.000039 0.000450 YES
RMS Force 0.000009 0.000300 YES
Maximum Displacement 0.001776 0.001800 YES
RMS Displacement 0.000582 0.001200 YES
Predicted change in Energy=-7.753907D-08
Optimization completed.
-- Stationary point found.
|
QST3 Boat Structure:
Low frequencies --- -840.0966 -3.8914 -2.5794 -0.0006 -0.0003 0.0002 Low frequencies --- 3.8837 155.2499 382.1393 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002429 0.001800 NO RMS Displacement 0.000615 0.001200 YES Predicted change in Energy=-1.408108D-07 |
g)
| Property: | Product Opt+Freq 3-21G: | Product Opt+Freq 6-31G(d): |
|---|---|---|
| File type: | .log | .log |
| Calculation type: | FREQ | FREQ |
| Calculation method: | RHF | RB3LYP |
| Basis set: | 3-21G | 6-31G |
| Final energy: | -231.69166702 a.u. | -234.61068812 a.u. |
| Gradient: | 0.00000475 a.u. | 0.00003740 a.u. |
| Dipole moment: | 0.3806 Debye | 0.4389 Debye |
| Point group: | C2 | C2 |
| Calculation time: | 0:06.0 | 0:44.0 |
Failed Boat Structure:
Low frequencies --- -1.3111 -0.8745 -0.0044 0.0010 0.0090 1.4002
Low frequencies --- 63.6548 98.2279 113.3916
Item Value Threshold Converged?
Maximum Force 0.000010 0.000450 YES
RMS Force 0.000003 0.000300 YES
Maximum Displacement 0.000167 0.001800 YES
RMS Displacement 0.000049 0.001200 YES
Predicted change in Energy=-2.174376D-09
Optimization completed.
-- Stationary point found.
|
QST2 Boat Structure:
Low frequencies --- -13.9681 -13.3626 -11.1079 -0.0001 0.0008 0.0008
Low frequencies --- 64.4835 99.7821 104.0322
Item Value Threshold Converged?
Maximum Force 0.000069 0.000450 YES
RMS Force 0.000020 0.000300 YES
Maximum Displacement 0.001471 0.001800 YES
RMS Displacement 0.000441 0.001200 YES
Predicted change in Energy=-7.108075D-08
Optimization completed.
-- Stationary point found.
|
The Diels Alder Cycloaddition
Exercise
i)
| Property: | cis-Butadiene: | Ethylene: |
|---|---|---|
| File type: | .log | .log |
| Calculation type: | FREQ | FREQ |
| Calculation method: | RAM1 | RAM1 |
| Basis set: | ZDO | ZDO |
| Final energy: | 0.04879717 a.u. | 0.02619024 a.u. |
| Gradient: | 0.00000092 a.u. | 0.00000153 a.u. |
| Dipole moment: | 0.0341 Debye | 0.0000 Debye |
| Point group: | CS | C2H |
| Calculation time: | 0:02.0 | 0:02.0 |
Item Value Threshold Converged?
Maximum Force 0.000002 0.000015 YES
RMS Force 0.000001 0.0000010 YES
Maximum Displacement 0.000030 0.000060 YES
RMS Displacement 0.000010 0.000040 YES
Predicted change in Energy=-3.223551D-11
Optimization completed.
-- Stationary point found.
|
Item Value Threshold Converged?
Maximum Force 0.000003 0.000015 YES
RMS Force 0.000001 0.0000010 YES
Maximum Displacement 0.000008 0.000060 YES
RMS Displacement 0.000005 0.000040 YES
Predicted change in Energy=-4.723151D-11
Optimization completed.
-- Stationary point found.
|
ii)
| Property: | Transition State: | Product: |
|---|---|---|
| File type: | .log | .log |
| Calculation type: | FREQ | FOPT |
| Calculation method: | RAM1 | RAM1 |
| Basis set: | ZDO | ZDO |
| Final energy: | 0.11165465 a.u. | -0.01099616 a.u. |
| Gradient: | 0.00000134 a.u. | 0.00000158 a.u. |
| Dipole moment: | 0.5605 Debye | 0.5605 Debye |
| Point group: | C1 | C1 |
| Calculation time: | 0:02.0 | 0:20.0 |
Item Value Threshold Converged?
Maximum Force 0.000003 0.000015 YES
RMS Force 0.000001 0.000010 YES
Maximum Displacement 0.000039 0.000060 YES
RMS Displacement 0.000011 0.000040 YES
Predicted change in Energy=-9.687915D-11
Optimization completed.
-- Stationary point found.
|
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000097 0.001800 YES
RMS Displacement 0.000030 0.001200 YES
Predicted change in Energy=-1.698401D-10
Optimization completed.
-- Stationary point found.
|
iii)
| Property: | Cyclohexa-1,3-diene: | Maleic Anhydride: | Exo Transition: | Endo Transition: | Exo Product: | Endo Product: |
|---|---|---|---|---|---|---|
| File type: | .log | .log | .log | .log | .log | .log |
| Calculation type: | FREQ | FREQ | FREQ | FREQ | FREQ | FREQ |
| Calculation method: | RAM1 | RAM1 | RAM1 | RAM1 | RAM1 | RAM1 |
| Basis set: | ZDO | ZDO | ZDO | ZDO | ZDO | ZDO |
| Final energy: | 0.02771128 a.u. | -0.12182424 a.u. | -0.05041949 a.u. | -0.05150477 a.u. | -0.15990941 a.u. | -0.16017085 a.u. |
| Gradient: | 0.00000044 a.u. | 0.00000332 a.u. | 0.00005372 a.u. | 0.00002463 a.u. | 0.00000095 a.u. | 0.00000053 a.u. |
| Dipole moment: | 0.4314 Debye | 0.0332 Debye | 5.5643 Debye | 6.1658 Debye | 5.2575 Debye | 5.5836 Debye |
| Point group: | C1 | C1 | C1 | C1 | C1 | C1 |
| Calculation time: | 0:03.0 | 0:02.0 | 0:02.0 | 0:03.0 | 0:03.0 | 0:03.0 |