GENERAL INFO
| Title: | /fia frq_Fbnc6f53_-1_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4568 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | C36BF31N3 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | N3 | 1.584283 |
| B1 | N4 | 1.578576 |
| B1 | N2 | 1.572962 |
| B1 | F71 | 1.414302 |
| N2 | C29 | 1.425113 |
| N2 | C35 | 1.412201 |
| N3 | C23 | 1.409398 |
| N3 | C17 | 1.407254 |
| N4 | C5 | 1.415285 |
| N4 | C11 | 1.407781 |
| C5 | C7 | 1.407846 |
| C5 | C6 | 1.405792 |
| C6 | C8 | 1.394023 |
| C6 | F65 | 1.342610 |
| C7 | C9 | 1.392168 |
| C7 | F61 | 1.349603 |
| C8 | C10 | 1.393714 |
| C8 | F64 | 1.348207 |
| C9 | C10 | 1.392983 |
| C9 | F62 | 1.347556 |
| C10 | F63 | 1.345232 |
| C11 | C13 | 1.411531 |
| C11 | C12 | 1.403447 |
| C12 | C14 | 1.394512 |
| C12 | F60 | 1.339341 |
| C13 | C15 | 1.390976 |
| C13 | F56 | 1.349244 |
| C14 | C16 | 1.391730 |
| C14 | F59 | 1.347657 |
| C15 | C16 | 1.393795 |
| C15 | F57 | 1.347274 |
| C16 | F58 | 1.344878 |
| C17 | C18 | 1.408266 |
| C17 | C19 | 1.406191 |
| C18 | C20 | 1.392115 |
| C18 | F46 | 1.348655 |
| C19 | C21 | 1.393222 |
| C19 | F50 | 1.342265 |
| C20 | C22 | 1.393909 |
| C20 | F47 | 1.347022 |
| C21 | C22 | 1.393005 |
| C21 | F49 | 1.347456 |
| C22 | F48 | 1.344617 |
| C23 | C25 | 1.414371 |
| C23 | C24 | 1.412697 |
| C24 | C26 | 1.395567 |
| C24 | F66 | 1.344640 |
| C25 | C27 | 1.391430 |
| C25 | F70 | 1.349461 |
| C26 | C28 | 1.389876 |
| C26 | F67 | 1.348860 |
| C27 | C28 | 1.392143 |
| C27 | F69 | 1.348009 |
| C28 | F68 | 1.345597 |
| C29 | C31 | 1.404627 |
| C29 | C30 | 1.403560 |
| C30 | C32 | 1.394047 |
| C30 | F51 | 1.342920 |
| C31 | C33 | 1.392980 |
| C31 | F55 | 1.344021 |
| C32 | C34 | 1.392460 |
| C32 | F52 | 1.347279 |
| C33 | C34 | 1.393845 |
| C33 | F54 | 1.346779 |
| C34 | F53 | 1.343435 |
| C35 | C37 | 1.415775 |
| C35 | C36 | 1.413196 |
| C36 | C38 | 1.394870 |
| C36 | F41 | 1.344915 |
| C37 | C39 | 1.392130 |
| C37 | F45 | 1.349280 |
| C38 | C40 | 1.390214 |
| C38 | F42 | 1.347732 |
| C39 | C40 | 1.390810 |
| C39 | F44 | 1.347378 |
| C40 | F43 | 1.345226 |
Solvation input
| CPCM Dielectric | -0.04698603Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| B | 2.3040 |
| N | 1.8600 |
| C | 2.0400 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4658.02478070 | Eh |
| Nuclear Repulsion | 14231.20919018 | Eh |
| Electronic Energy | -18889.23397088 | Eh |
| One Electron Energy | -34884.98532732 | Eh |
| Two Electron Energy | 15995.75135643 | Eh |
| Potential Energy | -9299.65714404 | Eh |
| Kinetic Energy | 4641.63236334 | Eh |
| Virial Ratio | 2.00353161 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.27391 | 0.09667 | 0.37058 |
| y | -0.23862 | -0.50436 | -0.74298 |
| z | 0.20653 | -0.26421 | -0.05768 |
| μ [Debye] | 2.11546 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4658.0247807 | Eh |
| CPCM Dielectric | -0.04698603 | Eh |
| Nuclear Repulsion | 14231.20919018 | Eh |
| Zero point vibrational energy | 0.31268657 | Eh |
Report data
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