GENERAL INFO
| Title: | Si_7_R_1_7_R_1_7_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488730 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | HFSi |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | F2 | 1.517208 |
| Si1 | H3 | 1.523055 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -388.37222285 | Eh |
| Nuclear Repulsion | 50.37426894 | Eh |
| Electronic Energy | -438.74649178 | Eh |
| One Electron Energy | -625.06888374 | Eh |
| Two Electron Energy | 186.32239196 | Eh |
| Potential Energy | -775.59606109 | Eh |
| Kinetic Energy | 387.22383824 | Eh |
| Virial Ratio | 2.00296569 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.80892 | -0.10570 | -2.91463 |
| y | -0.00483 | -0.00012 | -0.00495 |
| z | -0.00000 | 0.00000 | 0.00000 |
| μ [Debye] | 7.40840 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -388.37222285 | Eh |
| Dispersion correction | -0.00044616 | Eh |
| Final Single Point Energy | -388.37062654 | Eh |
| Nuclear Repulsion | 50.37426894 | Eh |
Report data
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