GENERAL INFO
| Title: | Si_8_P_1_8_F_1_P_1_8_F_1_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488733 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | F3Si |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | Si2 | 1.539313 |
| Si2 | F3 | 1.539404 |
| Si2 | F4 | 1.539403 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -587.89807577 | Eh |
| Nuclear Repulsion | 178.16904549 | Eh |
| Electronic Energy | -766.06712126 | Eh |
| One Electron Energy | -1160.65428575 | Eh |
| Two Electron Energy | 394.58716449 | Eh |
| Potential Energy | -1173.21329365 | Eh |
| Kinetic Energy | 585.31521788 | Eh |
| Virial Ratio | 2.00441276 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00098 | -0.00279 | -0.00376 |
| y | 0.00019 | 0.00069 | 0.00088 |
| z | 0.00004 | 0.00011 | 0.00014 |
| μ [Debye] | 0.00983 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -587.89807577 | Eh |
| Dispersion correction | -0.0008292 | Eh |
| Final Single Point Energy | -587.89048066 | Eh |
| Nuclear Repulsion | 178.16904549 | Eh |
Report data
This HTML file
