GENERAL INFO
| Title: | Si_1_P_1_1_F_P_1_1_F_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488390 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H2F2Si |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | H5 | 1.476750 |
| Si1 | F2 | 1.604635 |
| Si1 | H4 | 1.475960 |
| Si1 | F3 | 1.604353 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -489.76729509 | Eh |
| Nuclear Repulsion | 117.48706272 | Eh |
| Electronic Energy | -607.25435781 | Eh |
| One Electron Energy | -914.95580347 | Eh |
| Two Electron Energy | 307.70144566 | Eh |
| Potential Energy | -977.70086251 | Eh |
| Kinetic Energy | 487.93356742 | Eh |
| Virial Ratio | 2.00375815 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.23556 | 0.19569 | -0.03987 |
| y | 3.17941 | -2.60183 | 0.57758 |
| z | 0.69349 | -0.56200 | 0.13149 |
| μ [Debye] | 1.50907 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -489.76729509 | Eh |
| Dispersion correction | -0.00102194 | Eh |
| Final Single Point Energy | -489.75800928 | Eh |
| Nuclear Repulsion | 117.48706272 | Eh |
Report data
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