GENERAL INFO
| Title: | Se_2_R_1_2_R_1_2_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488036 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH4Se |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Se1 | C2 | 1.810321 |
| Se1 | H3 | 1.492050 |
| C2 | H6 | 1.152861 |
| C2 | H5 | 1.093660 |
| C2 | H4 | 1.152645 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2439.87726918 | Eh |
| Nuclear Repulsion | 104.62774179 | Eh |
| Electronic Energy | -2544.50501097 | Eh |
| One Electron Energy | -3578.32700218 | Eh |
| Two Electron Energy | 1033.82199121 | Eh |
| Potential Energy | -4877.86915128 | Eh |
| Kinetic Energy | 2437.99188210 | Eh |
| Virial Ratio | 2.00077334 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.54372 | 5.24636 | -1.29736 |
| y | 4.50607 | -3.55092 | 0.95515 |
| z | -1.54332 | 1.20927 | -0.33405 |
| μ [Debye] | 4.18204 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2439.87726918 | Eh |
| Dispersion correction | -0.00160682 | Eh |
| Final Single Point Energy | -2439.86530087 | Eh |
| Nuclear Repulsion | 104.62774179 | Eh |
Report data
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