GENERAL INFO
| Title: | Se_2_P_1_2_O_P_1_2_O_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488034 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH4OSe |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Se1 | H4 | 1.498075 |
| Se1 | O3 | 1.626546 |
| Se1 | C2 | 1.963809 |
| C2 | H5 | 1.088753 |
| C2 | H6 | 1.090114 |
| C2 | H7 | 1.088781 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2516.17978393 | Eh |
| Nuclear Repulsion | 202.64621082 | Eh |
| Electronic Energy | -2718.82599475 | Eh |
| One Electron Energy | -3903.42854923 | Eh |
| Two Electron Energy | 1184.60255448 | Eh |
| Potential Energy | -5030.42017433 | Eh |
| Kinetic Energy | 2514.24039040 | Eh |
| Virial Ratio | 2.00077136 | |
| MP2 Energy | -2516.67917287 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.90693 | 5.75631 | -1.15062 |
| y | -2.12354 | 3.45586 | 1.33232 |
| z | -3.71072 | 3.33009 | -0.38063 |
| μ [Debye] | 4.57799 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2516.17978393 | Eh |
| Dispersion correction | -0.00364046 | Eh |
| Final Single Point Energy | -2516.68281332 | Eh |
| Nuclear Repulsion | 202.64621082 | Eh |
| MP2 Energy | -2516.67917287 | Eh |
Report data
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