GENERAL INFO
| Title: | Se_7_P_1_7_F_P_1_7_F_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488234 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | HF3Se |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Se1 | F2 | 1.786519 |
| Se1 | F3 | 1.709767 |
| Se1 | H5 | 1.468009 |
| Se1 | F4 | 1.784420 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2699.97541132 | Eh |
| Nuclear Repulsion | 342.34889456 | Eh |
| Electronic Energy | -3042.32430588 | Eh |
| One Electron Energy | -4442.24013832 | Eh |
| Two Electron Energy | 1399.91583244 | Eh |
| Potential Energy | -5396.52046101 | Eh |
| Kinetic Energy | 2696.54504969 | Eh |
| Virial Ratio | 2.00127213 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.86695 | -1.35229 | -0.48534 |
| y | -1.27844 | 1.62124 | 0.34280 |
| z | 1.39424 | -1.06360 | 0.33064 |
| μ [Debye] | 1.72840 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2699.97541132 | Eh |
| Dispersion correction | -0.00122374 | Eh |
| Final Single Point Energy | -2699.95193817 | Eh |
| Nuclear Repulsion | 342.34889456 | Eh |
Report data
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