GENERAL INFO
| Title: | S_7_P_1_7_F_P_1_7_F_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487742 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | HF3S |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | F4 | 1.674574 |
| S1 | F3 | 1.594968 |
| S1 | H5 | 1.342670 |
| S1 | F2 | 1.673805 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -697.23880658 | Eh |
| Nuclear Repulsion | 202.43523156 | Eh |
| Electronic Energy | -899.67403814 | Eh |
| One Electron Energy | -1370.63489177 | Eh |
| Two Electron Energy | 470.96085363 | Eh |
| Potential Energy | -1392.12636986 | Eh |
| Kinetic Energy | 694.88756328 | Eh |
| Virial Ratio | 2.00338363 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.82907 | 0.51990 | -0.30917 |
| y | 1.31813 | -0.86845 | 0.44968 |
| z | 0.50563 | -0.31751 | 0.18812 |
| μ [Debye] | 1.46718 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -697.23880658 | Eh |
| Dispersion correction | -0.00121341 | Eh |
| Final Single Point Energy | -697.21863504 | Eh |
| Nuclear Repulsion | 202.43523156 | Eh |
Report data
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