GENERAL INFO
| Title: | Si_8_P_1_8_O_P_1_8_O_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488739 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | F2OSi |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | Si2 | 1.582824 |
| Si2 | O4 | 1.504004 |
| Si2 | F3 | 1.582969 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -563.62810952 | Eh |
| Nuclear Repulsion | 168.26308767 | Eh |
| Electronic Energy | -731.89119719 | Eh |
| One Electron Energy | -1117.87197159 | Eh |
| Two Electron Energy | 385.98077439 | Eh |
| Potential Energy | -1124.92776269 | Eh |
| Kinetic Energy | 561.29965317 | Eh |
| Virial Ratio | 2.00414833 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.22227 | 0.35525 | 0.13298 |
| y | 1.50642 | -2.37382 | -0.86740 |
| z | 0.00076 | 0.00525 | 0.00601 |
| μ [Debye] | 2.23056 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -563.62810952 | Eh |
| Dispersion correction | -0.00092835 | Eh |
| Final Single Point Energy | -563.62172983 | Eh |
| Nuclear Repulsion | 168.26308767 | Eh |
Report data
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