GENERAL INFO
| Title: | Se_3_P_1_3_O_P_1_3_O_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488166 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | C2H6OSe |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | Se2 | 1.960239 |
| C1 | H7 | 1.090237 |
| C1 | H5 | 1.089838 |
| 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 | -2555.37858825 | Eh |
| Nuclear Repulsion | 299.90401341 | Eh |
| Electronic Energy | -2855.28260166 | Eh |
| One Electron Energy | -4149.92962482 | Eh |
| Two Electron Energy | 1294.64702316 | Eh |
| Potential Energy | -5108.67656748 | Eh |
| Kinetic Energy | 2553.29797922 | Eh |
| Virial Ratio | 2.00081487 | |
| MP2 Energy | -2555.97077262 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.74429 | -0.60948 | 0.13481 |
| y | -8.12661 | 8.08722 | -0.03939 |
| z | 6.00708 | -4.12476 | 1.88232 |
| μ [Debye] | 4.79778 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2555.37858825 | Eh |
| Dispersion correction | -0.00602267 | Eh |
| Final Single Point Energy | -2555.97679529 | Eh |
| Nuclear Repulsion | 299.90401341 | Eh |
| MP2 Energy | -2555.97077262 | Eh |
Report data
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