GENERAL INFO
| Title: | Se_7_R_1_7_R_1_7_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488240 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | HFSe |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Se1 | F2 | 1.623066 |
| Se1 | H3 | 1.522018 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2499.58355911 | Eh |
| Nuclear Repulsion | 113.63245404 | Eh |
| Electronic Energy | -2613.21601315 | Eh |
| One Electron Energy | -3677.36499370 | Eh |
| Two Electron Energy | 1064.14898055 | Eh |
| Potential Energy | -4996.95275064 | Eh |
| Kinetic Energy | 2497.36919153 | Eh |
| Virial Ratio | 2.00088668 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.26431 | -1.50364 | -1.23934 |
| y | -2.18933 | 2.17958 | -0.00975 |
| z | 0.00000 | 0.00000 | 0.00000 |
| μ [Debye] | 3.15024 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2499.58355911 | Eh |
| Dispersion correction | -0.00046632 | Eh |
| Final Single Point Energy | -2499.57625565 | Eh |
| Nuclear Repulsion | 113.63245404 | Eh |
Report data
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