GENERAL INFO
| Title: | Si_8_P_1_8_F_1_P_1_8_F_1_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488734 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | F3Si |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | Si2 | 1.539312 |
| Si2 | F3 | 1.539405 |
| Si2 | F4 | 1.539403 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -588.14756857 | Eh |
| Nuclear Repulsion | 178.17026559 | Eh |
| Electronic Energy | -766.31783416 | Eh |
| One Electron Energy | -1161.59078432 | Eh |
| Two Electron Energy | 395.27295016 | Eh |
| Potential Energy | -1175.25693513 | Eh |
| Kinetic Energy | 587.10936656 | Eh |
| Virial Ratio | 2.00176833 | |
| MP2 Energy | -588.59279089 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00098 | -0.00313 | -0.00411 |
| y | 0.00019 | 0.00057 | 0.00076 |
| z | 0.00004 | 0.00010 | 0.00014 |
| μ [Debye] | 0.01064 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -588.14756857 | Eh |
| Dispersion correction | -0.00156608 | Eh |
| Final Single Point Energy | -588.59435697 | Eh |
| Nuclear Repulsion | 178.17026559 | Eh |
| MP2 Energy | -588.59279089 | Eh |
Report data
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