GENERAL INFO
| Title: | Si_2_P_1_2_O_P_1_2_O_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488525 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH4OSi |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | C2 | 1.858952 |
| Si1 | H4 | 1.487341 |
| Si1 | O3 | 1.522081 |
| C2 | H5 | 1.092369 |
| C2 | H7 | 1.087941 |
| C2 | H6 | 1.092034 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -404.62368906 | Eh |
| Nuclear Repulsion | 101.80017815 | Eh |
| Electronic Energy | -506.42386721 | Eh |
| One Electron Energy | -760.79789947 | Eh |
| Two Electron Energy | 254.37403226 | Eh |
| Potential Energy | -807.89353062 | Eh |
| Kinetic Energy | 403.26984156 | Eh |
| Virial Ratio | 2.00335718 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.96471 | 3.72700 | -1.23771 |
| y | 2.04559 | -1.08071 | 0.96488 |
| z | 1.37503 | -0.82635 | 0.54868 |
| μ [Debye] | 4.22577 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -404.62368906 | Eh |
| Dispersion correction | -0.00213155 | Eh |
| Final Single Point Energy | -404.61994196 | Eh |
| Nuclear Repulsion | 101.80017815 | Eh |
Report data
This HTML file
