GENERAL INFO
| Title: | Si_35_R_1_35_R_1_35_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488600 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H3PSi |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | H3 | 1.488535 |
| P2 | H5 | 1.423090 |
| P2 | H4 | 1.422975 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -630.94397777 | Eh |
| Nuclear Repulsion | 75.02769555 | Eh |
| Electronic Energy | -705.97167332 | Eh |
| One Electron Energy | -1007.00345496 | Eh |
| Two Electron Energy | 301.03178165 | Eh |
| Potential Energy | -1261.04452527 | Eh |
| Kinetic Energy | 630.10054750 | Eh |
| Virial Ratio | 2.00133856 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.52203 | 0.84770 | 1.36973 |
| y | -0.00487 | -0.00919 | -0.01406 |
| z | -1.25559 | 0.42778 | -0.82781 |
| μ [Debye] | 4.06818 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -630.94397777 | Eh |
| Dispersion correction | -0.00162617 | Eh |
| Final Single Point Energy | -630.94284221 | Eh |
| Nuclear Repulsion | 75.02769555 | Eh |
Report data
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