GENERAL INFO
| Title: | Si_8_R_1_8_R_1_8_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488743 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | F2Si |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | Si2 | 1.513330 |
| Si2 | F3 | 1.513337 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -487.65628574 | Eh |
| Nuclear Repulsion | 102.28037510 | Eh |
| Electronic Energy | -589.93666084 | Eh |
| One Electron Energy | -862.26469552 | Eh |
| Two Electron Energy | 272.32803469 | Eh |
| Potential Energy | -974.51849172 | Eh |
| Kinetic Energy | 486.86220598 | Eh |
| Virial Ratio | 2.00163102 | |
| MP2 Energy | -487.96354553 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00037 | -0.00117 | -0.00154 |
| y | 0.00110 | 0.00356 | 0.00465 |
| z | 0.00000 | 0.00000 | 0.00000 |
| μ [Debye] | 0.01246 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -487.65628574 | Eh |
| Dispersion correction | -0.00099539 | Eh |
| Final Single Point Energy | -487.96454092 | Eh |
| Nuclear Repulsion | 102.2803751 | Eh |
| MP2 Energy | -487.96354553 | Eh |
Report data
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