GENERAL INFO
| Title: | Si_35_P_1_35_F_1_P_1_35_F_1_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488592 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H3FPSi |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | H4 | 1.469157 |
| Si1 | F2 | 1.569318 |
| Si1 | P3 | 2.174592 |
| P3 | H5 | 1.412358 |
| P3 | H6 | 1.410903 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -731.55976846 | Eh |
| Nuclear Repulsion | 145.07829848 | Eh |
| Electronic Energy | -876.63806695 | Eh |
| One Electron Energy | -1293.37692422 | Eh |
| Two Electron Energy | 416.73885727 | Eh |
| Potential Energy | -1462.34173445 | Eh |
| Kinetic Energy | 730.78196599 | Eh |
| Virial Ratio | 2.00106434 | |
| MP2 Energy | -731.82922273 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.31513 | 1.88385 | -0.43127 |
| y | 2.24735 | -1.37391 | 0.87344 |
| z | -1.10033 | 0.49578 | -0.60456 |
| μ [Debye] | 2.91409 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -731.55976846 | Eh |
| Dispersion correction | -0.00529925 | Eh |
| Final Single Point Energy | -731.83452198 | Eh |
| Nuclear Repulsion | 145.07829848 | Eh |
| MP2 Energy | -731.82922273 | Eh |
Report data
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