GENERAL INFO
| Title: | Si_1_P_1_1_F_1_P_1_1_F_1_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488388 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H2FSi |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | F2 | 1.558465 |
| Si1 | H3 | 1.463068 |
| Si1 | H4 | 1.463191 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -389.84297926 | Eh |
| Nuclear Repulsion | 56.81925910 | Eh |
| Electronic Energy | -446.66223836 | Eh |
| One Electron Energy | -647.28762573 | Eh |
| Two Electron Energy | 200.62538737 | Eh |
| Potential Energy | -779.15340212 | Eh |
| Kinetic Energy | 389.31042286 | Eh |
| Virial Ratio | 2.00136795 | |
| MP2 Energy | -390.02940264 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.16664 | 1.47836 | -1.68828 |
| y | 0.31438 | -0.14888 | 0.16550 |
| z | 0.01477 | -0.00708 | 0.00769 |
| μ [Debye] | 4.31188 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -389.84297926 | Eh |
| Dispersion correction | -0.00124924 | Eh |
| Final Single Point Energy | -390.03065188 | Eh |
| Nuclear Repulsion | 56.8192591 | Eh |
| MP2 Energy | -390.02940264 | Eh |
Report data
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