GENERAL INFO
| Title: | Se_35_P_1_35_F_1_P_1_35_F_1_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488099 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H3FPSe |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Se1 | H4 | 1.470812 |
| Se1 | F2 | 1.704929 |
| Se1 | P3 | 2.330722 |
| P3 | H6 | 1.417274 |
| P3 | H5 | 1.413616 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2842.52137207 | Eh |
| Nuclear Repulsion | 278.55625738 | Eh |
| Electronic Energy | -3121.07762945 | Eh |
| One Electron Energy | -4495.08029631 | Eh |
| Two Electron Energy | 1374.00266686 | Eh |
| Potential Energy | -5682.32865635 | Eh |
| Kinetic Energy | 2839.80728429 | Eh |
| Virial Ratio | 2.00095573 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.83292 | 5.72918 | -1.10374 |
| y | 0.84525 | 0.07389 | 0.91914 |
| z | -3.73043 | 4.07771 | 0.34728 |
| μ [Debye] | 3.75608 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2842.52137207 | Eh |
| Dispersion correction | -0.00215652 | Eh |
| Final Single Point Energy | -2842.51103766 | Eh |
| Nuclear Repulsion | 278.55625738 | Eh |
Report data
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