GENERAL INFO
| Title: | Si_9_P_1_9_F_P_1_9_F_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488748 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH3F3Si |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | Si2 | 1.598623 |
| Si2 | F4 | 1.599059 |
| Si2 | F3 | 1.598151 |
| Si2 | C5 | 1.841361 |
| C5 | H6 | 1.089485 |
| C5 | H8 | 1.089670 |
| C5 | H7 | 1.090040 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -628.15641630 | Eh |
| Nuclear Repulsion | 260.94855680 | Eh |
| Electronic Energy | -889.10497310 | Eh |
| One Electron Energy | -1391.97223076 | Eh |
| Two Electron Energy | 502.86725766 | Eh |
| Potential Energy | -1253.40881710 | Eh |
| Kinetic Energy | 625.25240080 | Eh |
| Virial Ratio | 2.00464455 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.91613 | 7.00644 | -0.90969 |
| y | 0.12530 | -0.11253 | 0.01277 |
| z | 0.26914 | -0.24878 | 0.02036 |
| μ [Debye] | 2.31305 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -628.1564163 | Eh |
| Dispersion correction | -0.00243799 | Eh |
| Final Single Point Energy | -628.14406306 | Eh |
| Nuclear Repulsion | 260.9485568 | Eh |
Report data
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