GENERAL INFO
| Title: | S_35_P_1_35_O_P_1_35_O_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487614 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H3OPS |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | H4 | 1.378201 |
| S1 | O3 | 1.488056 |
| S1 | P2 | 2.213876 |
| P2 | H6 | 1.413367 |
| P2 | H5 | 1.412134 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -815.79370057 | Eh |
| Nuclear Repulsion | 155.34296412 | Eh |
| Electronic Energy | -971.13666469 | Eh |
| One Electron Energy | -1435.91438540 | Eh |
| Two Electron Energy | 464.77772071 | Eh |
| Potential Energy | -1630.75235775 | Eh |
| Kinetic Energy | 814.95865718 | Eh |
| Virial Ratio | 2.00102465 | |
| MP2 Energy | -816.1102407 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.64814 | -0.00223 | 0.64591 |
| y | 0.95507 | -1.65100 | -0.69594 |
| z | 0.64681 | 0.14597 | 0.79277 |
| μ [Debye] | 3.14404 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -815.79370057 | Eh |
| Dispersion correction | -0.00458723 | Eh |
| Final Single Point Energy | -816.11482793 | Eh |
| Nuclear Repulsion | 155.34296412 | Eh |
| MP2 Energy | -816.1102407 | Eh |
Report data
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