GENERAL INFO
| Title: | Se_3_P_1_3_O_P_1_3_O_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488165 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | C2H6OSe |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | Se2 | 1.960239 |
| C1 | H7 | 1.090237 |
| C1 | H5 | 1.089837 |
| C1 | H6 | 1.089548 |
| Se2 | C3 | 1.962003 |
| Se2 | O4 | 1.625690 |
| C3 | H8 | 1.090358 |
| C3 | H9 | 1.089812 |
| C3 | H10 | 1.089540 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2555.11687088 | Eh |
| Nuclear Repulsion | 299.86435086 | Eh |
| Electronic Energy | -2854.98122174 | Eh |
| One Electron Energy | -4149.51278541 | Eh |
| Two Electron Energy | 1294.53156367 | Eh |
| Potential Energy | -5107.41225464 | Eh |
| Kinetic Energy | 2552.29538376 | Eh |
| Virial Ratio | 2.00110547 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.74429 | -0.62674 | 0.11755 |
| y | -8.12661 | 8.08765 | -0.03896 |
| z | 6.00708 | -4.36052 | 1.64656 |
| μ [Debye] | 4.19705 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2555.11687088 | Eh |
| Dispersion correction | -0.0038884 | Eh |
| Final Single Point Energy | -2555.10074407 | Eh |
| Nuclear Repulsion | 299.86435086 | Eh |
Report data
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