GENERAL INFO
| Title: | Si_8_R_1_8_R_1_8_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488742 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | F2Si |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | Si2 | 1.513330 |
| Si2 | F3 | 1.513337 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -487.42601856 | Eh |
| Nuclear Repulsion | 102.28032446 | Eh |
| Electronic Energy | -589.70634301 | Eh |
| One Electron Energy | -861.31052877 | Eh |
| Two Electron Energy | 271.60418576 | Eh |
| Potential Energy | -972.87897981 | Eh |
| Kinetic Energy | 485.45296125 | Eh |
| Virial Ratio | 2.00406436 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00037 | -0.00110 | -0.00147 |
| y | 0.00110 | 0.00333 | 0.00443 |
| z | 0.00000 | 0.00000 | 0.00000 |
| μ [Debye] | 0.01186 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -487.42601856 | Eh |
| Dispersion correction | -0.00047657 | Eh |
| Final Single Point Energy | -487.42415382 | Eh |
| Nuclear Repulsion | 102.28032446 | Eh |
Report data
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