GENERAL INFO
| Title: | Si_35_P_1_35_O_P_1_35_O_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488597 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H3OPSi |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | H4 | 1.488053 |
| Si1 | O3 | 1.522789 |
| P2 | H6 | 1.414861 |
| P2 | H5 | 1.410802 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -706.94026330 | Eh |
| Nuclear Repulsion | 136.29383283 | Eh |
| Electronic Energy | -843.23409613 | Eh |
| One Electron Energy | -1249.75379713 | Eh |
| Two Electron Energy | 406.51970100 | Eh |
| Potential Energy | -1412.40710257 | Eh |
| Kinetic Energy | 705.46683927 | Eh |
| Virial Ratio | 2.00208858 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.82782 | -0.10537 | -0.93319 |
| y | 1.60118 | -0.53398 | 1.06721 |
| z | 1.36004 | -1.26176 | 0.09828 |
| μ [Debye] | 3.61207 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -706.9402633 | Eh |
| Dispersion correction | -0.00225006 | Eh |
| Final Single Point Energy | -706.9373312 | Eh |
| Nuclear Repulsion | 136.29383283 | Eh |
Report data
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