GENERAL INFO
| Title: | /fia frq_bf3 |
| Browse item: | https://iochem.udg.edu:443/browse/handle/100/4584 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | BF3 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F4 | 1.326316 |
| B1 | F2 | 1.326312 |
| B1 | F3 | 1.326309 |
Solvation input
| CPCM Dielectric | -0.00178447Eh |
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 | -324.70469107 | Eh |
| Nuclear Repulsion | 109.83872273 | Eh |
| Electronic Energy | -434.54341380 | Eh |
| One Electron Energy | -669.37289201 | Eh |
| Two Electron Energy | 234.82947821 | Eh |
| Potential Energy | -648.31102101 | Eh |
| Kinetic Energy | 323.60632995 | Eh |
| Virial Ratio | 2.00339413 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00001 | -0.00024 | -0.00023 |
| y | 0.00008 | -0.00095 | -0.00087 |
| z | 0.00003 | -0.00025 | -0.00022 |
| μ [Debye] | 0.00236 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -324.70469107 | Eh |
| Final Single Point Energy | -324.70655996 | |
| CPCM Dielectric | -0.00178447 | Eh |
| Nuclear Repulsion | 109.83872273 | Eh |
| Zero point vibrational energy | 0.01181175 | Eh |
| Total enthalpy | -324.69023683 | Eh |
| Final Gibbs free energy | -324.7209582 | Eh |
Report data
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