GENERAL INFO
| Title: | Si_39_P_1_39_O_P_1_39_O_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488645 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H4OP2Si |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | H6 | 1.411669 |
| P1 | H5 | 1.414962 |
| Si2 | O4 | 1.523300 |
| P3 | H7 | 1.411356 |
| P3 | H8 | 1.415186 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1048.50621102 | Eh |
| Nuclear Repulsion | 254.63126800 | Eh |
| Electronic Energy | -1303.13747902 | Eh |
| One Electron Energy | -1958.22777087 | Eh |
| Two Electron Energy | 655.09029185 | Eh |
| Potential Energy | -2095.04386403 | Eh |
| Kinetic Energy | 1046.53765301 | Eh |
| Virial Ratio | 2.00188102 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.06305 | -0.01222 | -0.07528 |
| y | -1.48082 | 0.27129 | -1.20953 |
| z | -0.73542 | 0.12768 | -0.60773 |
| μ [Debye] | 3.44596 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1048.50621102 | Eh |
| Dispersion correction | -0.00405228 | Eh |
| Final Single Point Energy | -1048.5074461 | Eh |
| Nuclear Repulsion | 254.631268 | Eh |
Report data
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