GENERAL INFO
| Title: | Si_1_P_1_1_O_P_1_1_O_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488393 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H2OSi |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O2 | 1.521882 |
| Si1 | H3 | 1.482647 |
| Si1 | H4 | 1.482952 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -365.37105125 | Eh |
| Nuclear Repulsion | 52.35065832 | Eh |
| Electronic Energy | -417.72170957 | Eh |
| One Electron Energy | -610.04722621 | Eh |
| Two Electron Energy | 192.32551664 | Eh |
| Potential Energy | -729.77424068 | Eh |
| Kinetic Energy | 364.40318943 | Eh |
| Virial Ratio | 2.00265602 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.12318 | 0.89966 | -1.22351 |
| y | 1.22991 | -0.52232 | 0.70759 |
| z | 0.11992 | -0.04958 | 0.07033 |
| μ [Debye] | 3.59699 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -365.37105125 | Eh |
| Dispersion correction | -0.00083604 | Eh |
| Final Single Point Energy | -365.36777892 | Eh |
| Nuclear Repulsion | 52.35065832 | Eh |
Report data
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