GENERAL INFO
| Title: | S_7_P_1_7_O_P_1_7_O_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487745 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | HFOS |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | F2 | 1.631735 |
| S1 | H4 | 1.378927 |
| S1 | O3 | 1.456741 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -573.00021175 | Eh |
| Nuclear Repulsion | 118.52390338 | Eh |
| Electronic Energy | -691.52411512 | Eh |
| One Electron Energy | -1027.87503914 | Eh |
| Two Electron Energy | 336.35092401 | Eh |
| Potential Energy | -1144.39066501 | Eh |
| Kinetic Energy | 571.39045326 | Eh |
| Virial Ratio | 2.00281727 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.65769 | 1.65562 | -0.00207 |
| y | 1.11448 | -0.13453 | 0.97995 |
| z | -0.06310 | 0.47574 | 0.41264 |
| μ [Debye] | 2.70265 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -573.00021175 | Eh |
| Dispersion correction | -0.00090146 | Eh |
| Final Single Point Energy | -572.99116203 | Eh |
| Nuclear Repulsion | 118.52390338 | Eh |
Report data
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