GENERAL INFO
| Title: | Se_36_P_1_36_O_P_1_36_O_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488117 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H4OP2Se |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | Se2 | 2.356405 |
| P1 | H5 | 1.417222 |
| P1 | H6 | 1.413974 |
| Se2 | P3 | 2.358109 |
| Se2 | O4 | 1.626292 |
| P3 | H8 | 1.414214 |
| P3 | H7 | 1.417438 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3159.75270715 | Eh |
| Nuclear Repulsion | 452.93213599 | Eh |
| Electronic Energy | -3612.68484314 | Eh |
| One Electron Energy | -5295.27439944 | Eh |
| Two Electron Energy | 1682.58955631 | Eh |
| Potential Energy | -6316.43825871 | Eh |
| Kinetic Energy | 3156.68555156 | Eh |
| Virial Ratio | 2.00097164 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.21890 | 1.15465 | -0.06424 |
| y | -9.70762 | 8.05160 | -1.65602 |
| z | -4.50754 | 5.13968 | 0.63214 |
| μ [Debye] | 4.50847 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3159.75270715 | Eh |
| Dispersion correction | -0.0043269 | Eh |
| Final Single Point Energy | -3159.74719751 | Eh |
| Nuclear Repulsion | 452.93213599 | Eh |
Report data
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