GENERAL INFO
| Title: | Se_8_P_1_8_F_P_1_8_F_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488246 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | F4Se |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | Se2 | 1.696545 |
| Se2 | F4 | 1.762789 |
| Se2 | F3 | 1.764813 |
| Se2 | F5 | 1.695848 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2799.04990288 | Eh |
| Nuclear Repulsion | 476.29587378 | Eh |
| Electronic Energy | -3275.34577666 | Eh |
| One Electron Energy | -4846.44130967 | Eh |
| Two Electron Energy | 1571.09553301 | Eh |
| Potential Energy | -5593.98991950 | Eh |
| Kinetic Energy | 2794.94001661 | Eh |
| Virial Ratio | 2.00147047 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.93862 | -2.60695 | -0.66833 |
| y | 0.31059 | -0.41946 | -0.10887 |
| z | -0.10446 | 0.14242 | 0.03796 |
| μ [Debye] | 1.72385 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2799.04990288 | Eh |
| Dispersion correction | -0.00131702 | Eh |
| Final Single Point Energy | -2799.02375544 | Eh |
| Nuclear Repulsion | 476.29587378 | Eh |
Report data
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