GENERAL INFO
| Title: | Se_35_R_1_35_R_1_35_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488108 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H3PSe |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Se1 | P2 | 2.079434 |
| Se1 | H3 | 1.481542 |
| P2 | H5 | 1.414665 |
| P2 | H4 | 1.412939 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2742.30707086 | Eh |
| Nuclear Repulsion | 168.53582863 | Eh |
| Electronic Energy | -2910.84289950 | Eh |
| One Electron Energy | -4124.76874371 | Eh |
| Two Electron Energy | 1213.92584421 | Eh |
| Potential Energy | -5482.64116446 | Eh |
| Kinetic Energy | 2740.33409359 | Eh |
| Virial Ratio | 2.00071998 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.55239 | 5.35802 | -2.19437 |
| y | 4.04430 | -2.74427 | 1.30003 |
| z | -0.50541 | 0.34716 | -0.15825 |
| μ [Debye] | 6.49546 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2742.30707086 | Eh |
| Dispersion correction | -0.00165286 | Eh |
| Final Single Point Energy | -2742.30156739 | Eh |
| Nuclear Repulsion | 168.53582863 | Eh |
Report data
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