GENERAL INFO
| Title: | /semi_empirico/pm3/SH opt_SH |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/101866 |
| Program: | Orca 3.0.3 - RELEASE |
| Author: | Dias da Silva, Gabriela |
| Formula: | HS |
| Calculation type: | Single point |
| Method: | PM3 |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | H2 | 1.349478 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -7.43604822 | Eh |
| Nuclear Repulsion | 1.79042314 | Eh |
| Electronic Energy | -9.22647136 | Eh |
| One Electron Energy | -16.17930052 | Eh |
| Two Electron Energy | 6.95282915 | Eh |
| Potential Energy | ||
| Kinetic Energy | ||
| Virial Ratio |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.00600 | -4.09412 | -2.08812 |
| y | 0.00000 | 0.00000 | 0.00000 |
| z | 0.00000 | -0.00000 | -0.00000 |
| μ [Debye] | 5.30759 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -7.43604822 | Eh |
| Final Single Point Energy | -7.43604822 | Eh |
| Nuclear Repulsion | 1.79042314 | Eh |
Report data
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