GENERAL INFO
| Title: | Se_8_P_1_8_O_P_1_8_O_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488249 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | F2OSe |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | Se2 | 1.727130 |
| Se2 | F3 | 1.727799 |
| Se2 | O4 | 1.565862 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2674.79675560 | Eh |
| Nuclear Repulsion | 325.71952695 | Eh |
| Electronic Energy | -3000.51628254 | Eh |
| One Electron Energy | -4371.32818974 | Eh |
| Two Electron Energy | 1370.81190720 | Eh |
| Potential Energy | -5346.27201438 | Eh |
| Kinetic Energy | 2671.47525878 | Eh |
| Virial Ratio | 2.00124332 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.08180 | 0.12722 | 0.04542 |
| y | 0.51045 | -0.80179 | -0.29134 |
| z | -2.32589 | 3.35518 | 1.02929 |
| μ [Debye] | 2.72147 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2674.7967556 | Eh |
| Dispersion correction | -0.00098228 | Eh |
| Final Single Point Energy | -2674.78454278 | Eh |
| Nuclear Repulsion | 325.71952695 | Eh |
Report data
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