GENERAL INFO
| Title: | Si_7_P_1_7_F_1_P_1_7_F_1_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488721 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | HF2Si |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | F2 | 1.548118 |
| Si1 | H4 | 1.457268 |
| Si1 | F3 | 1.548113 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -488.79586772 | Eh |
| Nuclear Repulsion | 110.97617867 | Eh |
| Electronic Energy | -599.77204639 | Eh |
| One Electron Energy | -890.98461548 | Eh |
| Two Electron Energy | 291.21256909 | Eh |
| Potential Energy | -975.73010149 | Eh |
| Kinetic Energy | 486.93423377 | Eh |
| Virial Ratio | 2.00382317 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.19333 | 0.08451 | -0.10882 |
| y | 2.41206 | -1.05812 | 1.35394 |
| z | -0.00831 | 0.00149 | -0.00682 |
| μ [Debye] | 3.45258 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -488.79586772 | Eh |
| Dispersion correction | -0.00077424 | Eh |
| Final Single Point Energy | -488.79049045 | Eh |
| Nuclear Repulsion | 110.97617867 | Eh |
Report data
This HTML file
