GENERAL INFO
| Title: | /n_10 Singly_charged_monodentate |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330798 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C10H25B12F12N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C4 | 1.528198 |
| C1 | H2 | 1.094569 |
| C1 | N59 | 1.462669 |
| C1 | H3 | 1.094563 |
| C4 | C7 | 1.525959 |
| C4 | H6 | 1.096834 |
| C4 | H5 | 1.096834 |
| C7 | H8 | 1.096201 |
| C7 | H9 | 1.096195 |
| C7 | C10 | 1.526032 |
| C10 | H12 | 1.096384 |
| C10 | H11 | 1.096391 |
| C10 | C13 | 1.525803 |
| C13 | H15 | 1.096024 |
| C13 | H14 | 1.096021 |
| C13 | C16 | 1.525836 |
| C16 | H17 | 1.096455 |
| C16 | H18 | 1.096417 |
| C16 | C19 | 1.525600 |
| C19 | H20 | 1.095538 |
| C19 | C22 | 1.525920 |
| C19 | H21 | 1.095557 |
| C22 | H23 | 1.096206 |
| C22 | C25 | 1.525388 |
| C22 | H24 | 1.096122 |
| C25 | H27 | 1.094721 |
| C25 | H26 | 1.094692 |
| C25 | C28 | 1.520588 |
| C28 | H30 | 1.091178 |
| C28 | H29 | 1.091221 |
| C28 | N34 | 1.479454 |
| H31 | N34 | 1.036214 |
| H32 | N34 | 1.025209 |
| H33 | N34 | 1.035771 |
| B35 | B58 | 1.782460 |
| B35 | B43 | 1.795523 |
| B35 | F55 | 1.381859 |
| B35 | B40 | 1.797151 |
| B35 | B38 | 1.789652 |
| B35 | B44 | 1.779341 |
| B36 | F49 | 1.381916 |
| B36 | B58 | 1.782629 |
| B36 | B43 | 1.795784 |
| B36 | B37 | 1.789201 |
| B36 | B42 | 1.797019 |
| B36 | B39 | 1.779417 |
| B37 | B41 | 1.797045 |
| B37 | F45 | 1.377844 |
| B37 | B42 | 1.792237 |
| B37 | B38 | 1.796259 |
| B37 | B43 | 1.792828 |
| B38 | B41 | 1.796867 |
| B38 | B40 | 1.791970 |
| B38 | F47 | 1.377829 |
| B38 | B43 | 1.792777 |
| B39 | F52 | 1.422837 |
| B39 | B57 | 1.780382 |
| B39 | B42 | 1.773849 |
| B39 | B44 | 1.780555 |
| B39 | B58 | 1.783216 |
| B40 | B41 | 1.792286 |
| B40 | F56 | 1.379294 |
| B40 | B44 | 1.773674 |
| B40 | B57 | 1.796595 |
| B41 | B42 | 1.792435 |
| B41 | B57 | 1.789164 |
| B41 | F46 | 1.377910 |
| B42 | F50 | 1.379259 |
| B42 | B57 | 1.796327 |
| B43 | B58 | 1.776364 |
| B43 | F48 | 1.379092 |
| B44 | B57 | 1.780450 |
| B44 | B58 | 1.782523 |
| B44 | F51 | 1.423199 |
| F53 | B57 | 1.382308 |
| F54 | B58 | 1.415831 |
| N59 | H60 | 1.012783 |
| N59 | H61 | 1.012778 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2004.17189527776009 | Eh |
| Nuclear Repulsion | 3883.08803999272413 | Eh |
| Electronic Energy | -5887.25995637446886 | Eh |
| One Electron Energy | -10523.58589531110010 | Eh |
| Two Electron Energy | 4636.32593893663125 | Eh |
| Potential Energy | -4000.60313349829630 | Eh |
| Kinetic Energy | 1996.43123822053599 | Eh |
| Virial Ratio | 2.00387724701409 | |
| Dispersion correction | -0.156112483 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2004.17189528 | Eh |
| Final Single Point Energy | -2004.32898362 | |
| Nuclear Repulsion | 3883.08803999 | Eh |
| Zero point vibrational energy | 0.45077193 | Eh |
| Dispersion correction | -0.156112483 | Eh |
| Total enthalpy | -2003.8394672 | Eh |
| Final Gibbs free energy | -2003.94343119 | Eh |
Report data
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