GENERAL INFO
| Title: | Se_13_P_1_13_O_P_1_13_O_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487817 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH6N2OSe |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | H6 | 1.013623 |
| N1 | Se2 | 1.830547 |
| N1 | H7 | 1.014950 |
| Se2 | O5 | 1.610316 |
| Se2 | N3 | 1.846476 |
| N3 | H8 | 1.014680 |
| N3 | C4 | 1.454720 |
| C4 | H10 | 1.090110 |
| C4 | H11 | 1.089550 |
| C4 | H9 | 1.092483 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2626.35193037 | Eh |
| Nuclear Repulsion | 410.73648326 | Eh |
| Electronic Energy | -3037.08841363 | Eh |
| One Electron Energy | -4467.75257742 | Eh |
| Two Electron Energy | 1430.66416379 | Eh |
| Potential Energy | -5249.44903204 | Eh |
| Kinetic Energy | 2623.09710167 | Eh |
| Virial Ratio | 2.00124083 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.25919 | 6.72078 | -0.53841 |
| y | -5.97872 | 6.60556 | 0.62684 |
| z | 10.58644 | -9.40930 | 1.17714 |
| μ [Debye] | 3.65567 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2626.35193037 | Eh |
| Dispersion correction | -0.00486904 | Eh |
| Final Single Point Energy | -2626.33252864 | Eh |
| Nuclear Repulsion | 410.73648326 | Eh |
Report data
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