GENERAL INFO
| Title: | Si_9_R_1_9_R_1_9_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488754 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH3FSi |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | Si2 | 1.523369 |
| Si2 | C3 | 1.867718 |
| C3 | H4 | 1.104343 |
| C3 | H5 | 1.104362 |
| C3 | H6 | 1.104395 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -427.70504711 | Eh |
| Nuclear Repulsion | 98.39889324 | Eh |
| Electronic Energy | -526.10394035 | Eh |
| One Electron Energy | -770.41618884 | Eh |
| Two Electron Energy | 244.31224849 | Eh |
| Potential Energy | -853.90911090 | Eh |
| Kinetic Energy | 426.20406379 | Eh |
| Virial Ratio | 2.00352175 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.51847 | 5.28312 | -2.23535 |
| y | 0.00570 | -0.00426 | 0.00144 |
| z | 0.02526 | -0.01718 | 0.00808 |
| μ [Debye] | 5.68185 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -427.70504711 | Eh |
| Dispersion correction | -0.00158786 | Eh |
| Final Single Point Energy | -427.70218357 | Eh |
| Nuclear Repulsion | 98.39889324 | Eh |
Report data
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