Rep:Mod:AJWT1
Module 1 bicyclos:
bicylco 1 Total Energy: 31.8765 kcal/mol
bicyclo 2 Total Energy: 33.9975 kcal/mol
bicyclo 3 Total Energy: 35.9266 kcal/mol
Stretch: 1.2351 Bend: 18.9430 Stretch-Bend: -0.7610 Torsion: 12.1195 Non-1,4 VDW: -1.5003 1,4 VDW: 5.7274 Dipole/Dipole: 0.1631
bicyclo 4
Total Energy: 31.1520 kcal/mol
Stretch: 1.0968 Bend: 14.5245 Stretch-Bend: -0.5493 Torsion: 12.4979 Non-1,4 VDW: -1.0702 1,4 VDW: 4.5117 Dipole/Dipole: 0.1406
pyr5
MM2 Minimization------------
Pi System: 6 2 1 3 5 4 12 19 Warning: Some parameters are guessed (Quality = 1).
Iteration 2: Minimization terminated normally because the gradient norm is less than the minimum gradient norm Stretch: 1.4901 Bend: 8.3132 Stretch-Bend: 0.1420 Torsion: 14.8202 Non-1,4 VDW: -1.5017 1,4 VDW: 16.6653 Charge/Dipole: 12.5201 Dipole/Dipole: -7.4298
Total Energy: 45.0194 kcal/mol Calculation completed
pyr5_2
MM2 Minimization------------
Separating coincident atoms: Lp(20)-Lp(22) Pi System: 6 2 1 3 5 4 12 19 Warning: Some parameters are guessed (Quality = 1).
Iteration 545: Minimization terminated normally because the gradient norm is less than the minimum gradient norm Stretch: 1.4890 Bend: 8.3059 Stretch-Bend: 0.1424 Torsion: 14.8198 Non-1,4 VDW: -1.5007 1,4 VDW: 16.6707 Charge/Dipole: 12.5226 Dipole/Dipole: -7.4300
Total Energy: 45.0196 kcal/mol Calculation completed
pyr5_3
MM2 Minimization------------
Pi System: 6 2 1 3 5 4 12 19 Warning: Some parameters are guessed (Quality = 1).
Iteration 227: Minimization terminated normally because the gradient norm is less than the minimum gradient norm Stretch: 1.4871 Bend: 7.2752 Stretch-Bend: 0.1054 Torsion: 15.5569 Non-1,4 VDW: -2.2916 1,4 VDW: 16.7887 Charge/Dipole: 12.8151 Dipole/Dipole: -7.3972
Total Energy: 44.3396 kcal/mol Calculation completed
pyr5_4
MM2 Minimization------------
Pi System: 6 2 1 3 5 4 12 19 Warning: Some parameters are guessed (Quality = 1).
Iteration 255: Minimization terminated normally because the gradient norm is less than the minimum gradient norm Stretch: 1.4887 Bend: 8.3056 Stretch-Bend: 0.1416 Torsion: 14.8266 Non-1,4 VDW: -1.5036 1,4 VDW: 16.6655 Charge/Dipole: 12.5235 Dipole/Dipole: -7.4284
Total Energy: 45.0194 kcal/mol Calculation completed
pyr5_5
MM2 Minimization------------
Pi System: 6 2 1 3 5 4 12 19 Warning: Some parameters are guessed (Quality = 1).
Iteration 554: Minimization terminated normally because the gradient norm is less than the minimum gradient norm Stretch: 1.4895 Bend: 8.3164 Stretch-Bend: 0.1420 Torsion: 14.8116 Non-1,4 VDW: -1.4989 1,4 VDW: 16.6690 Charge/Dipole: 12.5205 Dipole/Dipole: -7.4307
Total Energy: 45.0195 kcal/mol Calculation completed
pyr5_6
MM2 Minimization------------
Pi System: 6 2 1 3 5 4 12 19 Warning: Some parameters are guessed (Quality = 1).
Iteration 185: Minimization terminated normally because the gradient norm is less than the minimum gradient norm Stretch: 1.4881 Bend: 7.2771 Stretch-Bend: 0.1052 Torsion: 15.5489 Non-1,4 VDW: -2.2903 1,4 VDW: 16.7926 Charge/Dipole: 12.8162 Dipole/Dipole: -7.3981
Total Energy: 44.3397 kcal/mol Calculation completed
pyr5_3 and pyr5_6 are probably stereoisomers.
Model: bicy12
Mopac Job: AUX AM1 CHARGE=0 EF GNORM=0.100 SHIFT=80 Finished @ RMS Gradient = 0.07234 (< 0.10000) Heat of Formation = 32.19982 Kcal/Mol
Mopac Interface ------------
Model: bicy12
Mopac Job: AUX PM6 CHARGE=0 EF GNORM=0.100 SHIFT=80 Finished @ RMS Gradient = 0.08300 (< 0.10000) Heat of Formation = 19.74028 Kcal/Mol
HOMO no component on C=C. Mostly C-Cl pi * looking