GENERAL INFO
| Title: | /fia Fboh3_-1_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4552 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | H3BFO3 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F2 | 1.488877 |
| B1 | O3 | 1.486968 |
| B1 | O5 | 1.466985 |
| B1 | O7 | 1.465604 |
| O3 | H4 | 0.970431 |
| O5 | H6 | 0.970381 |
| O7 | H8 | 0.970312 |
Solvation input
| CPCM Dielectric | -0.10102354Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| B | 2.3040 |
| F | 1.7640 |
| O | 1.8240 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -352.65875472 | Eh |
| Nuclear Repulsion | 181.83226941 | Eh |
| Electronic Energy | -534.49102413 | Eh |
| One Electron Energy | -858.29300263 | Eh |
| Two Electron Energy | 323.80197850 | Eh |
| Potential Energy | -704.01084599 | Eh |
| Kinetic Energy | 351.35209127 | Eh |
| Virial Ratio | 2.00371896 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.76109 | -1.91171 | -0.15062 |
| y | -0.70352 | 1.43475 | 0.73123 |
| z | 1.41472 | -0.32314 | 1.09159 |
| μ [Debye] | 3.36146 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -352.65875472 | Eh |
| CPCM Dielectric | -0.10102354 | Eh |
| Nuclear Repulsion | 181.83226941 | Eh |
Report data
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