GENERAL INFO
| Title: | Se_12_R_1_12_R_1_12_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487808 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H4N2Se |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | Se2 | 1.691073 |
| N1 | H4 | 1.031011 |
| N1 | H5 | 1.033337 |
| Se2 | N3 | 1.690632 |
| N3 | H6 | 1.031090 |
| N3 | H7 | 1.033414 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2511.27215774 | Eh |
| Nuclear Repulsion | 208.61935447 | Eh |
| Electronic Energy | -2719.89151221 | Eh |
| One Electron Energy | -3880.42844278 | Eh |
| Two Electron Energy | 1160.53693057 | Eh |
| Potential Energy | -5020.07748688 | Eh |
| Kinetic Energy | 2508.80532914 | Eh |
| Virial Ratio | 2.00098327 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.24173 | 0.98673 | -0.25500 |
| y | 6.32672 | -5.03654 | 1.29018 |
| z | 2.69155 | -2.13760 | 0.55395 |
| μ [Debye] | 3.62725 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2511.27215774 | Eh |
| Dispersion correction | -0.00222572 | Eh |
| Final Single Point Energy | -2511.25762073 | Eh |
| Nuclear Repulsion | 208.61935447 | Eh |
Report data
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