GENERAL INFO
| Title: | /fia frq_Fbi3_-1_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4569 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | BFI3 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | I3 | 2.301399 |
| B1 | I2 | 2.298633 |
| B1 | I4 | 2.293545 |
| B1 | F5 | 1.365220 |
Solvation input
| CPCM Dielectric | -0.06287651Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| B | 2.3040 |
| I | 2.3760 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1018.60394521 | Eh |
| Nuclear Repulsion | 485.94931296 | Eh |
| Electronic Energy | -1504.55325817 | Eh |
| One Electron Energy | -2712.92497063 | Eh |
| Two Electron Energy | 1208.37171246 | Eh |
| Potential Energy | -1483.32982538 | Eh |
| Kinetic Energy | 464.72588016 | Eh |
| Virial Ratio | 3.19183822 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.10689 | 9.21858 | 0.11169 |
| y | 13.72115 | -13.92014 | -0.19900 |
| z | 16.91153 | -17.17583 | -0.26429 |
| μ [Debye] | 0.88754 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1018.60394521 | Eh |
| CPCM Dielectric | -0.06287651 | Eh |
| Nuclear Repulsion | 485.94931296 | Eh |
| Zero point vibrational energy | 0.00683699 | Eh |
Report data
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