GENERAL INFO
| Title: | Se_8_P_1_8_F_1_P_1_8_F_1_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488243 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | F3Se |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | Se2 | 1.659595 |
| Se2 | F4 | 1.659682 |
| Se2 | F3 | 1.659989 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2699.04129942 | Eh |
| Nuclear Repulsion | 344.02068084 | Eh |
| Electronic Energy | -3043.06198026 | Eh |
| One Electron Energy | -4424.58301202 | Eh |
| Two Electron Energy | 1381.52103176 | Eh |
| Potential Energy | -5394.46866566 | Eh |
| Kinetic Energy | 2695.42736624 | Eh |
| Virial Ratio | 2.00134076 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00404 | 0.00499 | 0.00095 |
| y | 0.00710 | -0.00957 | -0.00247 |
| z | -2.20264 | 3.12446 | 0.92182 |
| μ [Debye] | 2.34310 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2699.04129942 | Eh |
| Dispersion correction | -0.00088776 | Eh |
| Final Single Point Energy | -2699.02608434 | Eh |
| Nuclear Repulsion | 344.02068084 | Eh |
Report data
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