GENERAL INFO
| Title: | Se_3_R_1_3_R_1_3_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488169 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | C2H6Se |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | Se2 | 1.850158 |
| C1 | H4 | 1.091090 |
| C1 | H6 | 1.123720 |
| C1 | H5 | 1.125747 |
| Se2 | C3 | 1.849728 |
| C3 | H8 | 1.091129 |
| C3 | H9 | 1.123837 |
| C3 | H7 | 1.126278 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2479.47047904 | Eh |
| Nuclear Repulsion | 192.56262833 | Eh |
| Electronic Energy | -2672.03310736 | Eh |
| One Electron Energy | -3804.96943615 | Eh |
| Two Electron Energy | 1132.93632878 | Eh |
| Potential Energy | -4957.01326560 | Eh |
| Kinetic Energy | 2477.54278657 | Eh |
| Virial Ratio | 2.00077807 | |
| MP2 Energy | -2479.91109601 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.95444 | 0.82874 | -0.12571 |
| y | 0.34482 | -0.28469 | 0.06012 |
| z | 8.44510 | -7.30899 | 1.13611 |
| μ [Debye] | 2.90940 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2479.47047904 | Eh |
| Dispersion correction | -0.00480704 | Eh |
| Final Single Point Energy | -2479.91590305 | Eh |
| Nuclear Repulsion | 192.56262833 | Eh |
| MP2 Energy | -2479.91109601 | Eh |
Report data
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