GENERAL INFO
| Title: | Si_1_P_1_1_F_1_P_1_1_F_1_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488387 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H2FSi |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | F2 | 1.558465 |
| Si1 | H3 | 1.463069 |
| Si1 | H4 | 1.463192 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -389.67816607 | Eh |
| Nuclear Repulsion | 56.81876714 | Eh |
| Electronic Energy | -446.49693321 | Eh |
| One Electron Energy | -646.86376358 | Eh |
| Two Electron Energy | 200.36683037 | Eh |
| Potential Energy | -778.22481765 | Eh |
| Kinetic Energy | 388.54665159 | Eh |
| Virial Ratio | 2.00291217 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.16664 | 1.56140 | -1.60524 |
| y | 0.31438 | -0.15716 | 0.15722 |
| z | 0.01477 | -0.00746 | 0.00731 |
| μ [Debye] | 4.09977 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -389.67816607 | Eh |
| Dispersion correction | -0.00073379 | Eh |
| Final Single Point Energy | -389.674356 | Eh |
| Nuclear Repulsion | 56.81876714 | Eh |
Report data
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