GENERAL INFO
| Title: | Se_2_P_1_2_O_P_1_2_O_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488033 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH4OSe |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Se1 | H4 | 1.498075 |
| Se1 | O3 | 1.626546 |
| Se1 | C2 | 1.963810 |
| C2 | H5 | 1.088753 |
| C2 | H6 | 1.090114 |
| C2 | H7 | 1.088780 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2515.87380188 | Eh |
| Nuclear Repulsion | 202.63134228 | Eh |
| Electronic Energy | -2718.50514417 | Eh |
| One Electron Energy | -3903.06012698 | Eh |
| Two Electron Energy | 1184.55498281 | Eh |
| Potential Energy | -5029.30718076 | Eh |
| Kinetic Energy | 2513.43337888 | Eh |
| Virial Ratio | 2.00097095 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.90693 | 5.88761 | -1.01932 |
| y | -2.12354 | 3.30718 | 1.18364 |
| z | -3.71072 | 3.37709 | -0.33363 |
| μ [Debye] | 4.05999 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2515.87380188 | Eh |
| Dispersion correction | -0.00222335 | Eh |
| Final Single Point Energy | -2515.86041165 | Eh |
| Nuclear Repulsion | 202.63134228 | Eh |
Report data
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