GENERAL INFO
| Title: | Si_2_P_1_2_F_P_1_2_F_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488522 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH4F2Si |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | H5 | 1.479228 |
| Si1 | F3 | 1.609486 |
| Si1 | F2 | 1.609272 |
| Si1 | C4 | 1.853364 |
| C4 | H6 | 1.090247 |
| C4 | H8 | 1.090839 |
| C4 | H7 | 1.090313 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -529.01949217 | Eh |
| Nuclear Repulsion | 181.34009806 | Eh |
| Electronic Energy | -710.35959024 | Eh |
| One Electron Energy | -1094.62295549 | Eh |
| Two Electron Energy | 384.26336525 | Eh |
| Potential Energy | -1055.81745591 | Eh |
| Kinetic Energy | 526.79796373 | Eh |
| Virial Ratio | 2.00421704 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.77629 | 6.10175 | -0.67454 |
| y | -1.44574 | 1.24647 | -0.19926 |
| z | -2.64240 | 2.24911 | -0.39329 |
| μ [Debye] | 2.04830 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -529.01949217 | Eh |
| Dispersion correction | -0.00234307 | Eh |
| Final Single Point Energy | -529.01001812 | Eh |
| Nuclear Repulsion | 181.34009806 | Eh |
Report data
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