GENERAL INFO
| Title: | S_35_P_1_35_O_P_1_35_O_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487613 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H3OPS |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
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 | -815.48823990 | Eh |
| Nuclear Repulsion | 155.30545034 | Eh |
| Electronic Energy | -970.79369024 | Eh |
| One Electron Energy | -1435.45536818 | Eh |
| Two Electron Energy | 464.66167794 | Eh |
| Potential Energy | -1629.52856345 | Eh |
| Kinetic Energy | 814.04032355 | Eh |
| Virial Ratio | 2.00177868 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.64814 | -0.14406 | 0.50408 |
| y | 0.95507 | -1.54547 | -0.59041 |
| z | 0.64681 | 0.00943 | 0.65624 |
| μ [Debye] | 2.58381 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -815.4882399 | Eh |
| Dispersion correction | -0.00233622 | Eh |
| Final Single Point Energy | -815.48260148 | Eh |
| Nuclear Repulsion | 155.30545034 | Eh |
Report data
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