GENERAL INFO
| Title: | Si_39_P_1_39_F_1_P_1_39_F_1_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488639 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H4FP2Si |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | H5 | 1.412240 |
| P1 | H6 | 1.411765 |
| Si2 | F3 | 1.579796 |
| P4 | H8 | 1.412538 |
| P4 | H7 | 1.412076 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1072.85038292 | Eh |
| Nuclear Repulsion | 265.24265795 | Eh |
| Electronic Energy | -1338.09304087 | Eh |
| One Electron Energy | -2002.77187053 | Eh |
| Two Electron Energy | 664.67882967 | Eh |
| Potential Energy | -2143.60773892 | Eh |
| Kinetic Energy | 1070.75735600 | Eh |
| Virial Ratio | 2.00195472 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.22143 | -0.13565 | 0.08578 |
| y | -3.68529 | 2.80794 | -0.87736 |
| z | 2.76217 | -1.94028 | 0.82188 |
| μ [Debye] | 3.06348 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1072.85038292 | Eh |
| Dispersion correction | -0.00375244 | Eh |
| Final Single Point Energy | -1072.84754503 | Eh |
| Nuclear Repulsion | 265.24265795 | Eh |
Report data
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