GENERAL INFO
| Title: | Se_9_P_1_9_O_P_1_9_O_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488261 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH3FOSe |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | Se2 | 1.758006 |
| Se2 | O4 | 1.595396 |
| Se2 | C3 | 1.946411 |
| C3 | H6 | 1.089758 |
| C3 | H7 | 1.089436 |
| C3 | H5 | 1.089918 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2614.95610306 | Eh |
| Nuclear Repulsion | 311.44984945 | Eh |
| Electronic Energy | -2926.40595251 | Eh |
| One Electron Energy | -4258.03756060 | Eh |
| Two Electron Energy | 1331.63160810 | Eh |
| Potential Energy | -5226.85901557 | Eh |
| Kinetic Energy | 2611.90291251 | Eh |
| Virial Ratio | 2.00116895 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.14422 | 5.94628 | -1.19793 |
| y | 0.17768 | 0.05580 | 0.23348 |
| z | 4.03073 | -4.78204 | -0.75131 |
| μ [Debye] | 3.64288 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2614.95610306 | Eh |
| Dispersion correction | -0.00230698 | Eh |
| Final Single Point Energy | -2614.94187867 | Eh |
| Nuclear Repulsion | 311.44984945 | Eh |
Report data
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