GENERAL INFO
| Title: | /funcionais/lpno/sp_lpno_geomb3lyp/H2S opt_H2S |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/101808 |
| Program: | Orca 3.0.3 - RELEASE |
| Author: | Dias da Silva, Gabriela |
| Formula: | H2S |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | H2 | 1.344746 |
| S1 | H3 | 1.344746 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -398.71372403 | Eh |
| Nuclear Repulsion | 12.86463998 | Eh |
| Electronic Energy | -411.57836400 | Eh |
| One Electron Energy | -576.47223528 | Eh |
| Two Electron Energy | 164.89387128 | Eh |
| Potential Energy | -797.36934107 | Eh |
| Kinetic Energy | 398.65561705 | Eh |
| Virial Ratio | 2.00014576 | |
| CCSD Energy | -398.93265388 | Eh |
| T1 diagnostic | 0.009948046 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment MDCI
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00000 | 0.00000 | 0.00000 |
| y | -0.00000 | -0.00000 | -0.00000 |
| z | -1.64184 | 1.25047 | -0.39138 |
| μ [Debye] | 0.99480 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -398.71372403 | Eh |
| Final Single Point Energy | -398.93265388 | Eh |
| Nuclear Repulsion | 12.86463998 | Eh |
| CCSD Energy | -398.93265388 | Eh |
Report data
This HTML file
