GENERAL INFO
| Title: | Si_35_R_1_35_R_1_35_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488601 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H3PSi |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | H3 | 1.488534 |
| P2 | H5 | 1.423089 |
| P2 | H4 | 1.422975 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -631.22524172 | Eh |
| Nuclear Repulsion | 75.06381921 | Eh |
| Electronic Energy | -706.28906093 | Eh |
| One Electron Energy | -1007.55558127 | Eh |
| Two Electron Energy | 301.26652033 | Eh |
| Potential Energy | -1261.93983066 | Eh |
| Kinetic Energy | 630.71458894 | Eh |
| Virial Ratio | 2.00080964 | |
| MP2 Energy | -631.34906714 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.52203 | 0.81591 | 1.33795 |
| y | -0.00487 | -0.00892 | -0.01379 |
| z | -1.25559 | 0.52503 | -0.73055 |
| μ [Debye] | 3.87489 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -631.22524172 | Eh |
| Dispersion correction | -0.00462869 | Eh |
| Final Single Point Energy | -631.35369583 | Eh |
| Nuclear Repulsion | 75.06381921 | Eh |
| MP2 Energy | -631.34906714 | Eh |
Report data
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