GENERAL INFO
| Title: | Si_7_R_1_7_R_1_7_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488731 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | HFSi |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | F2 | 1.517208 |
| Si1 | H3 | 1.523056 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -388.56162593 | Eh |
| Nuclear Repulsion | 50.37744121 | Eh |
| Electronic Energy | -438.93906713 | Eh |
| One Electron Energy | -625.62235301 | Eh |
| Two Electron Energy | 186.68328588 | Eh |
| Potential Energy | -776.60133072 | Eh |
| Kinetic Energy | 388.03970479 | Eh |
| Virial Ratio | 2.00134502 | |
| MP2 Energy | -388.73344967 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.80892 | -0.18039 | -2.98932 |
| y | -0.00483 | -0.00024 | -0.00508 |
| z | -0.00000 | 0.00000 | 0.00000 |
| μ [Debye] | 7.59825 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -388.56162593 | Eh |
| Dispersion correction | -0.00085565 | Eh |
| Final Single Point Energy | -388.73430532 | Eh |
| Nuclear Repulsion | 50.37744121 | Eh |
| MP2 Energy | -388.73344967 | Eh |
Report data
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