GENERAL INFO
| Title: | Se_1_P_1_1_F_1_P_1_1_F_1_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487895 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H2FSe |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Se1 | F2 | 1.690312 |
| Se1 | H3 | 1.471719 |
| Se1 | H4 | 1.471757 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2500.94050747 | Eh |
| Nuclear Repulsion | 124.50987240 | Eh |
| Electronic Energy | -2625.45037987 | Eh |
| One Electron Energy | -3716.81089707 | Eh |
| Two Electron Energy | 1091.36051720 | Eh |
| Potential Energy | -4999.67223060 | Eh |
| Kinetic Energy | 2498.73172313 | Eh |
| Virial Ratio | 2.00088396 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00944 | -1.21013 | -1.20069 |
| y | 0.01323 | 0.13570 | 0.14893 |
| z | -2.32939 | 2.20580 | -0.12359 |
| μ [Debye] | 3.09130 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2500.94050747 | Eh |
| Dispersion correction | -0.00076789 | Eh |
| Final Single Point Energy | -2500.92888115 | Eh |
| Nuclear Repulsion | 124.5098724 | Eh |
Report data
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