GENERAL INFO
| Title: | Si_35_P_1_35_F_1_P_1_35_F_1_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488591 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H3FPSi |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | H4 | 1.469158 |
| Si1 | F2 | 1.569320 |
| Si1 | P3 | 2.174591 |
| P3 | H5 | 1.412357 |
| P3 | H6 | 1.410902 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -731.26499703 | Eh |
| Nuclear Repulsion | 145.19253068 | Eh |
| Electronic Energy | -876.45752771 | Eh |
| One Electron Energy | -1292.91883088 | Eh |
| Two Electron Energy | 416.46130317 | Eh |
| Potential Energy | -1460.91573984 | Eh |
| Kinetic Energy | 729.65074281 | Eh |
| Virial Ratio | 2.00221237 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.31513 | 1.96937 | -0.34576 |
| y | 2.24735 | -1.30849 | 0.93885 |
| z | -1.10033 | 0.62568 | -0.47465 |
| μ [Debye] | 2.81474 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -731.26499703 | Eh |
| Dispersion correction | -0.00209558 | Eh |
| Final Single Point Energy | -731.26362982 | Eh |
| Nuclear Repulsion | 145.19253068 | Eh |
Report data
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