GENERAL INFO
| Title: | Si_7_P_1_7_F_P_1_7_F_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488724 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | HF3Si |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | H5 | 1.466467 |
| Si1 | F3 | 1.594779 |
| Si1 | F2 | 1.594707 |
| Si1 | F4 | 1.595409 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -588.90302983 | Eh |
| Nuclear Repulsion | 185.87310482 | Eh |
| Electronic Energy | -774.77613466 | Eh |
| One Electron Energy | -1189.81243238 | Eh |
| Two Electron Energy | 415.03629773 | Eh |
| Potential Energy | -1175.27508619 | Eh |
| Kinetic Energy | 586.37205636 | Eh |
| Virial Ratio | 2.00431633 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.01798 | 0.01033 | -0.00765 |
| y | -0.00445 | -0.00245 | -0.00690 |
| z | 2.26384 | -1.72265 | 0.54120 |
| μ [Debye] | 1.37586 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -588.90302983 | Eh |
| Dispersion correction | -0.0010902 | Eh |
| Final Single Point Energy | -588.89034093 | Eh |
| Nuclear Repulsion | 185.87310482 | Eh |
Report data
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