GENERAL INFO
| Title: | Si_7_P_1_7_O_P_1_7_O_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488727 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | HFOSi |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | F2 | 1.593447 |
| Si1 | H4 | 1.471159 |
| Si1 | O3 | 1.510117 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -464.50527758 | Eh |
| Nuclear Repulsion | 103.39965320 | Eh |
| Electronic Energy | -567.90493078 | Eh |
| One Electron Energy | -850.36329008 | Eh |
| Two Electron Energy | 282.45835931 | Eh |
| Potential Energy | -927.36257020 | Eh |
| Kinetic Energy | 462.85729262 | Eh |
| Virial Ratio | 2.00356046 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.96769 | 2.22140 | 0.25371 |
| y | 1.12617 | 0.09098 | 1.21714 |
| z | 0.00139 | -0.00421 | -0.00282 |
| μ [Debye] | 3.16024 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -464.50527758 | Eh |
| Dispersion correction | -0.00087465 | Eh |
| Final Single Point Energy | -464.50063324 | Eh |
| Nuclear Repulsion | 103.3996532 | Eh |
Report data
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