GENERAL INFO
| Title: | S_8_P_1_8_F_1_P_1_8_F_1_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487751 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | F3S |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | S2 | 1.532256 |
| S2 | F4 | 1.530698 |
| S2 | F3 | 1.531677 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -696.30357199 | Eh |
| Nuclear Repulsion | 204.29758121 | Eh |
| Electronic Energy | -900.60115319 | Eh |
| One Electron Energy | -1358.43756429 | Eh |
| Two Electron Energy | 457.83641110 | Eh |
| Potential Energy | -1390.06285751 | Eh |
| Kinetic Energy | 693.75928552 | Eh |
| Virial Ratio | 2.00366739 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00208 | -0.00069 | -0.00277 |
| y | -0.00632 | -0.00146 | -0.00779 |
| z | 0.71211 | 0.07058 | 0.78269 |
| μ [Debye] | 1.98954 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -696.30357199 | Eh |
| Dispersion correction | -0.00087879 | Eh |
| Final Single Point Energy | -696.29014536 | Eh |
| Nuclear Repulsion | 204.29758121 | Eh |
Report data
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