GENERAL INFO
| Title: | /hia frq_Hbf3_-1_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4542 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | HBF3 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F4 | 1.433192 |
| B1 | F3 | 1.433060 |
| B1 | F2 | 1.433050 |
| B1 | H5 | 1.238530 |
Solvation input
| CPCM Dielectric | -0.08762110Eh |
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 | -325.43676095 | Eh |
| Nuclear Repulsion | 113.86540028 | Eh |
| Electronic Energy | -439.30216122 | Eh |
| One Electron Energy | -688.00391480 | Eh |
| Two Electron Energy | 248.70175358 | Eh |
| Potential Energy | -649.73717591 | Eh |
| Kinetic Energy | 324.30041496 | Eh |
| Virial Ratio | 2.00350399 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.69630 | -0.77219 | -0.07589 |
| y | -1.20833 | 1.33943 | 0.13109 |
| z | 0.62360 | -0.69122 | -0.06762 |
| μ [Debye] | 0.42165 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -325.43676095 | Eh |
| CPCM Dielectric | -0.0876211 | Eh |
| Nuclear Repulsion | 113.86540028 | Eh |
| Zero point vibrational energy | 0.01931957 | Eh |
Report data
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