GENERAL INFO
| Title: | /fia Fbh3_-1_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4554 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | H3BF |
| Calculation type: | Geometry optimization |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F2 | 1.471233 |
| B1 | H3 | 1.245992 |
| B1 | H4 | 1.245822 |
| B1 | H5 | 1.245520 |
Solvation input
| CPCM Dielectric | -0.08612131Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| B | 2.3040 |
| F | 1.7640 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -126.55358890 | Eh |
| Nuclear Repulsion | 24.63900439 | Eh |
| Electronic Energy | -151.19259329 | Eh |
| One Electron Energy | -227.67099894 | Eh |
| Two Electron Energy | 76.47840565 | Eh |
| Potential Energy | -251.95383457 | Eh |
| Kinetic Energy | 125.40024566 | Eh |
| Virial Ratio | 2.00919730 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.28033 | 2.92964 | 0.64932 |
| y | -1.85052 | 2.37720 | 0.52668 |
| z | 1.84890 | -2.37468 | -0.52578 |
| μ [Debye] | 2.51040 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -126.5535889 | Eh |
| CPCM Dielectric | -0.08612131 | Eh |
| Nuclear Repulsion | 24.63900439 | Eh |
Report data
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