GENERAL INFO
| Title: | Se_12_P_1_12_O_P_1_12_O_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487805 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H4N2OSe |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | Se2 | 1.834004 |
| N1 | H6 | 1.014317 |
| N1 | H5 | 1.012883 |
| Se2 | N3 | 1.834248 |
| Se2 | O4 | 1.605598 |
| N3 | H7 | 1.014348 |
| N3 | H8 | 1.012768 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2587.12484344 | Eh |
| Nuclear Repulsion | 313.48026970 | Eh |
| Electronic Energy | -2900.60511314 | Eh |
| One Electron Energy | -4221.43326330 | Eh |
| Two Electron Energy | 1320.82815016 | Eh |
| Potential Energy | -5171.33575592 | Eh |
| Kinetic Energy | 2584.21091248 | Eh |
| Virial Ratio | 2.00112759 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.27651 | 0.03289 | 0.30940 |
| y | -4.29936 | 2.31904 | -1.98032 |
| z | 6.57062 | -6.13735 | 0.43328 |
| μ [Debye] | 5.21231 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2587.12484344 | Eh |
| Dispersion correction | -0.00298508 | Eh |
| Final Single Point Energy | -2587.10779767 | Eh |
| Nuclear Repulsion | 313.4802697 | Eh |
Report data
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