GENERAL INFO
| Title: | Se_7_P_1_7_O_P_1_7_O_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488238 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | HFOSe |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Se1 | F2 | 1.752033 |
| Se1 | H4 | 1.500919 |
| Se1 | O3 | 1.593709 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2576.09193261 | Eh |
| Nuclear Repulsion | 212.62836748 | Eh |
| Electronic Energy | -2788.72030009 | Eh |
| One Electron Energy | -4008.49834958 | Eh |
| Two Electron Energy | 1219.77804950 | Eh |
| Potential Energy | -5150.18268862 | Eh |
| Kinetic Energy | 2574.09075601 | Eh |
| Virial Ratio | 2.00077743 | |
| MP2 Energy | -2576.63186363 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.36518 | 0.35090 | -0.01428 |
| y | -0.35064 | 1.53291 | 1.18227 |
| z | -2.36251 | 3.11553 | 0.75302 |
| μ [Debye] | 3.56305 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2576.09193261 | Eh |
| Dispersion correction | -0.0017383 | Eh |
| Final Single Point Energy | -2576.63360193 | Eh |
| Nuclear Repulsion | 212.62836748 | Eh |
| MP2 Energy | -2576.63186363 | Eh |
Report data
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