GENERAL INFO
| Title: | Se_13_R_1_13_R_1_13_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487820 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH6N2Se |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | H6 | 1.029587 |
| N1 | H5 | 1.027206 |
| N1 | Se2 | 1.701851 |
| Se2 | N3 | 1.695137 |
| N3 | H7 | 1.029822 |
| N3 | C4 | 1.482828 |
| C4 | H10 | 1.088508 |
| C4 | H9 | 1.092871 |
| C4 | H8 | 1.092746 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2550.52666308 | Eh |
| Nuclear Repulsion | 292.18066921 | Eh |
| Electronic Energy | -2842.70733229 | Eh |
| One Electron Energy | -4097.84154824 | Eh |
| Two Electron Energy | 1255.13421595 | Eh |
| Potential Energy | -5098.25419236 | Eh |
| Kinetic Energy | 2547.72752928 | Eh |
| Virial Ratio | 2.00109868 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.81712 | 7.00782 | 0.19071 |
| y | -4.90112 | 4.14311 | -0.75801 |
| z | -6.55045 | 5.46699 | -1.08345 |
| μ [Debye] | 3.39576 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2550.52666308 | Eh |
| Dispersion correction | -0.00369388 | Eh |
| Final Single Point Energy | -2550.50862917 | Eh |
| Nuclear Repulsion | 292.18066921 | Eh |
Report data
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