GENERAL INFO
| Title: | S_35_R_1_35_R_1_35_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487616 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H3PS |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | P2 | 1.943176 |
| S1 | H3 | 1.367738 |
| P2 | H5 | 1.417231 |
| P2 | H4 | 1.414811 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -739.56751520 | Eh |
| Nuclear Repulsion | 92.29629898 | Eh |
| Electronic Energy | -831.86381418 | Eh |
| One Electron Energy | -1187.70121238 | Eh |
| Two Electron Energy | 355.83739819 | Eh |
| Potential Energy | -1478.33292879 | Eh |
| Kinetic Energy | 738.76541359 | Eh |
| Virial Ratio | 2.00108573 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.53891 | -0.40114 | -0.94006 |
| y | 1.53792 | -0.39106 | 1.14686 |
| z | 0.00553 | -0.00346 | 0.00206 |
| μ [Debye] | 3.76923 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -739.5675152 | Eh |
| Dispersion correction | -0.0016356 | Eh |
| Final Single Point Energy | -739.56452722 | Eh |
| Nuclear Repulsion | 92.29629898 | Eh |
Report data
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