GENERAL INFO
| Title: | /fia Fbf3_-1_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4555 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | BF4 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F5 | 1.419872 |
| B1 | F4 | 1.419682 |
| B1 | F2 | 1.419679 |
| B1 | F3 | 1.419508 |
Solvation input
| CPCM Dielectric | -0.08452125Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| B | 2.3040 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -424.62696969 | Eh |
| Nuclear Repulsion | 160.00754328 | Eh |
| Electronic Energy | -584.63451297 | Eh |
| One Electron Energy | -920.36635721 | Eh |
| Two Electron Energy | 335.73184423 | Eh |
| Potential Energy | -847.44486649 | Eh |
| Kinetic Energy | 422.81789680 | Eh |
| Virial Ratio | 2.00427861 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00005 | 0.00073 | 0.00068 |
| y | 0.00010 | -0.00157 | -0.00147 |
| z | -0.00000 | 0.00027 | 0.00027 |
| μ [Debye] | 0.00418 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -424.62696969 | Eh |
| Final Single Point Energy | -424.8101316 | |
| CPCM Dielectric | -0.08452125 | Eh |
| Nuclear Repulsion | 160.00754328 | Eh |
Report data
This HTML file
