GENERAL INFO
| Title: | Se_35_P_1_35_O_P_1_35_O_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488106 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H3OPSe |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Se1 | H4 | 1.497142 |
| Se1 | O3 | 1.626943 |
| Se1 | P2 | 2.361660 |
| P2 | H6 | 1.418201 |
| P2 | H5 | 1.413431 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2818.67094261 | Eh |
| Nuclear Repulsion | 266.09919796 | Eh |
| Electronic Energy | -3084.77014057 | Eh |
| One Electron Energy | -4450.39456384 | Eh |
| Two Electron Energy | 1365.62442327 | Eh |
| Potential Energy | -5635.26500810 | Eh |
| Kinetic Energy | 2816.59406549 | Eh |
| Virial Ratio | 2.00073737 | |
| MP2 Energy | -2819.16073327 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.97696 | 5.94249 | -1.03447 |
| y | -1.25461 | 2.65711 | 1.40251 |
| z | 3.46203 | -3.37113 | 0.09090 |
| μ [Debye] | 4.43572 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2818.67094261 | Eh |
| Dispersion correction | -0.00557978 | Eh |
| Final Single Point Energy | -2819.16631304 | Eh |
| Nuclear Repulsion | 266.09919796 | Eh |
| MP2 Energy | -2819.16073327 | Eh |
Report data
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