GENERAL INFO
| Title: | Se_7_P_1_7_F_1_P_1_7_F_1_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488231 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | HF2Se |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Se1 | F3 | 1.674602 |
| Se1 | H4 | 1.483253 |
| Se1 | F2 | 1.674866 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2599.98034813 | Eh |
| Nuclear Repulsion | 226.29261658 | Eh |
| Electronic Energy | -2826.27296471 | Eh |
| One Electron Energy | -4054.95027483 | Eh |
| Two Electron Energy | 1228.67731012 | Eh |
| Potential Energy | -5197.06190964 | Eh |
| Kinetic Energy | 2597.08156150 | Eh |
| Virial Ratio | 2.00111617 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00188 | -0.02328 | -0.02516 |
| y | -0.05058 | 1.13315 | 1.08256 |
| z | -2.25647 | 2.67467 | 0.41820 |
| μ [Debye] | 2.95053 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2599.98034813 | Eh |
| Dispersion correction | -0.00081972 | Eh |
| Final Single Point Energy | -2599.9666669 | Eh |
| Nuclear Repulsion | 226.29261658 | Eh |
Report data
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