|
|
|
180° |
|
Stretch |
0.7746 |
|
Bend |
1.1675 |
|
Stretch-Bend |
0.1794 |
|
Torsion |
-0.412 |
|
Non-1,4 VDW |
0.6169 |
|
1,4 VDW |
3.4573 |
|
Dipole/Dipole |
1.6226 |
|
Total Energy |
7.4063 kcal/mol |
|
|
|
|
150° |
|
Stretch |
0.7746 |
|
Bend |
1.1675 |
|
Stretch-Bend |
0.1794 |
|
Torsion |
1.6042 |
|
Non-1,4 VDW |
1.7123 |
|
1,4 VDW |
4.799 |
|
Dipole/Dipole |
1.6524 |
|
Total Energy |
11.8892 kcal/mol |
|
|
|
|
120° |
|
Stretch |
0.7746 |
|
Bend |
1.1675 |
|
Stretch-Bend |
0.1794 |
|
Torsion |
3.7959 |
|
Non-1,4 VDW |
2.7941 |
|
1,4 VDW |
6.2425 |
|
Dipole/Dipole |
1.7554 |
|
Total Energy |
16.7094 kcal/mol |
|
|
|
|
90° |
|
Stretch |
0.7746 |
|
Bend |
1.1675 |
|
Stretch-Bend |
0.1794 |
|
Torsion |
2.1485 |
|
Non-1,4 VDW |
2.32 |
|
1,4 VDW |
4.9013 |
|
Dipole/Dipole |
1.9736 |
|
Total Energy |
13.4648 kcal/mol |
|
|
60° |
|
Stretch |
0.7746 |
|
Bend |
1.1675 |
|
Stretch-Bend |
0.1794 |
|
Torsion |
0.1959 |
|
Non-1,4 VDW |
0.3292 |
|
1,4 VDW |
4.5839 |
|
Dipole/Dipole |
2.3524 |
|
Total Energy |
9.5828 kcal/mol |
|
|
|
|
30° |
|
Stretch |
0.7746 |
|
Bend |
1.1675 |
|
Stretch-Bend |
0.1794 |
|
Torsion |
1.7773 |
|
Non-1,4 VDW |
0.4005 |
|
1,4 VDW |
9.4609 |
|
Dipole/Dipole |
2.8189 |
|
Total Energy |
16.5790 kcal/mol |
|
|
|
|
0° |
|
Stretch |
0.7746 |
|
Bend |
1.1675 |
|
Stretch-Bend |
0.1794 |
|
Torsion |
3.488 |
|
Non-1,4 VDW |
1.3218 |
|
1,4 VDW |
14.0923 |
|
Dipole/Dipole |
3.0541 |
|
Total Energy |
24.0776 kcal/mol |
|
|
|
|
-30 |
|
Stretch |
0.7746 |
|
Bend |
1.1675 |
|
Stretch-Bend |
0.1794 |
|
Torsion |
1.7772 |
|
Non-1,4 VDW |
0.3952 |
|
1,4 VDW |
9.4609 |
|
Dipole/Dipole |
2.8189 |
|
Total Energy |
16.5735 kcal/mol |
|
|
|
|
-60 |
|
Stretch |
0.7746 |
|
Bend |
1.1675 |
|
Stretch-Bend |
0.1794 |
|
Torsion |
0.196 |
|
Non-1,4 VDW |
0.3266 |
|
1,4 VDW |
4.584 |
|
Dipole/Dipole |
2.3524 |
|
Total Energy |
9.5804 kcal/mol |
|
|
|
|
-90 |
|
Stretch |
0.7746 |
|
Bend |
1.1675 |
|
Stretch-Bend |
0.1794 |
|
Torsion |
2.1487 |
|
Non-1,4 VDW |
2.3273 |
|
1,4 VDW |
4.9017 |
|
Dipole/Dipole |
1.9736 |
|
Total Energy |
13.4727 kcal/mol |
|
|
|
|
-120 |
|
Stretch |
0.7746 |
|
Bend |
1.1675 |
|
Stretch-Bend |
0.1794 |
|
Torsion |
3.7959 |
|
Non-1,4 VDW |
2.7974 |
|
1,4 VDW |
6.2427 |
|
Dipole/Dipole |
1.7554 |
|
Total Energy |
16.7128 kcal/mol |
|
|
|
|
-150 |
|
Stretch |
0.7746 |
|
Bend |
1.1675 |
|
Stretch-Bend |
0.1794 |
|
Torsion |
1.6039 |
|
Non-1,4 VDW |
1.7062 |
|
1,4 VDW |
4.7988 |
|
Dipole/Dipole |
1.6524 |
|
Total Energy |
11.8828 kcal/mol |
|
|
|
|
-180 |
|
Stretch |
0.7746 |
|
Bend |
1.1675 |
|
Stretch-Bend |
0.1794 |
|
Torsion |
-0.412 |
|
Non-1,4 VDW |
0.6169 |
|
1,4 VDW |
3.4573 |
|
Dipole/Dipole |
1.6226 |
|
Total Energy |
7.4063 kcal/mol |
|
|
|