GENERAL INFO
| Title: | Se_7_P_1_7_O_P_1_7_O_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488237 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | HFOSe |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Se1 | F2 | 1.752033 |
| Se1 | H4 | 1.500920 |
| Se1 | O3 | 1.593709 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2575.70637937 | Eh |
| Nuclear Repulsion | 212.72640029 | Eh |
| Electronic Energy | -2788.43277966 | Eh |
| One Electron Energy | -4008.51848475 | Eh |
| Two Electron Energy | 1220.08570509 | Eh |
| Potential Energy | -5148.74021888 | Eh |
| Kinetic Energy | 2573.03383951 | Eh |
| Virial Ratio | 2.00103867 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.36518 | 0.36921 | 0.00403 |
| y | -0.35064 | 1.40728 | 1.05663 |
| z | -2.36251 | 3.04851 | 0.68600 |
| μ [Debye] | 3.20216 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2575.70637937 | Eh |
| Dispersion correction | -0.00091508 | Eh |
| Final Single Point Energy | -2575.69490734 | Eh |
| Nuclear Repulsion | 212.72640029 | Eh |
Report data
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