GENERAL INFO
| Title: | S_1_P_1_1_O_P_1_1_O_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487409 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H2OS |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | H3 | 1.378767 |
| S1 | H4 | 1.379054 |
| S1 | O2 | 1.488642 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -473.92666550 | Eh |
| Nuclear Repulsion | 61.66738589 | Eh |
| Electronic Energy | -535.59405139 | Eh |
| One Electron Energy | -776.40974277 | Eh |
| Two Electron Energy | 240.81569138 | Eh |
| Potential Energy | -946.89382373 | Eh |
| Kinetic Energy | 472.96715823 | Eh |
| Virial Ratio | 2.00202870 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.17680 | -0.42240 | 0.75439 |
| y | 1.84802 | -0.65700 | 1.19102 |
| z | -0.80338 | 0.95034 | 0.14696 |
| μ [Debye] | 3.60293 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -473.9266655 | Eh |
| Dispersion correction | -0.0008449 | Eh |
| Final Single Point Energy | -473.92063764 | Eh |
| Nuclear Repulsion | 61.66738589 | Eh |
Report data
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