GENERAL INFO
| Title: | Si_2_P_1_2_F_1_P_1_2_F_1_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488519 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH4FSi |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | C3 | 1.811097 |
| Si1 | H4 | 1.465106 |
| Si1 | F2 | 1.565123 |
| C3 | H5 | 1.096308 |
| C3 | H6 | 1.090261 |
| C3 | H7 | 1.095131 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -428.95251045 | Eh |
| Nuclear Repulsion | 108.37236297 | Eh |
| Electronic Energy | -537.32487342 | Eh |
| One Electron Energy | -800.56929941 | Eh |
| Two Electron Energy | 263.24442599 | Eh |
| Potential Energy | -856.38296120 | Eh |
| Kinetic Energy | 427.43045075 | Eh |
| Virial Ratio | 2.00356095 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.65062 | 4.94164 | -0.70898 |
| y | 3.30900 | -2.13806 | 1.17094 |
| z | 0.02080 | -0.01250 | 0.00829 |
| μ [Debye] | 3.47940 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -428.95251045 | Eh |
| Dispersion correction | -0.00198937 | Eh |
| Final Single Point Energy | -428.94769206 | Eh |
| Nuclear Repulsion | 108.37236297 | Eh |
Report data
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