GENERAL INFO
| Title: | S_8_P_1_8_O_P_1_8_O_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487757 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | F2OS |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | S2 | 1.609871 |
| S2 | F3 | 1.609875 |
| S2 | O4 | 1.429531 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -672.08925196 | Eh |
| Nuclear Repulsion | 191.58994827 | Eh |
| Electronic Energy | -863.67920023 | Eh |
| One Electron Energy | -1311.33508142 | Eh |
| Two Electron Energy | 447.65588119 | Eh |
| Potential Energy | -1341.87537767 | Eh |
| Kinetic Energy | 669.78612571 | Eh |
| Virial Ratio | 2.00343860 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.14180 | 0.17143 | 0.02963 |
| y | 1.36100 | -1.62469 | -0.26369 |
| z | 0.44580 | 0.22583 | 0.67163 |
| μ [Debye] | 1.83556 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -672.08925196 | Eh |
| Dispersion correction | -0.0009743 | Eh |
| Final Single Point Energy | -672.07879811 | Eh |
| Nuclear Repulsion | 191.58994827 | Eh |
Report data
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