GENERAL INFO
| Title: | /n_8 Singly_charged_monodentate |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330808 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C8H21B12F12N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N53 | 1.463095 |
| C1 | H2 | 1.094406 |
| C1 | H3 | 1.094399 |
| C1 | C4 | 1.528184 |
| C4 | H6 | 1.096988 |
| C4 | H5 | 1.096978 |
| C4 | C7 | 1.525867 |
| C7 | H8 | 1.095859 |
| C7 | H9 | 1.095858 |
| C7 | C10 | 1.526068 |
| C10 | C13 | 1.525441 |
| C10 | H12 | 1.096617 |
| C10 | H11 | 1.096615 |
| C13 | C16 | 1.526080 |
| C13 | H15 | 1.095141 |
| C13 | H14 | 1.095119 |
| C16 | C19 | 1.525049 |
| C16 | H17 | 1.096587 |
| C16 | H18 | 1.096588 |
| C19 | C22 | 1.521591 |
| C19 | H21 | 1.093852 |
| C19 | H20 | 1.093563 |
| C22 | N28 | 1.485009 |
| C22 | H23 | 1.091467 |
| C22 | H24 | 1.091359 |
| H25 | N28 | 1.036246 |
| H26 | N28 | 1.016006 |
| H27 | N28 | 1.037637 |
| B29 | B52 | 1.784095 |
| B29 | F49 | 1.381983 |
| B29 | B37 | 1.794483 |
| B29 | B34 | 1.799369 |
| B29 | B32 | 1.787865 |
| B29 | B38 | 1.776242 |
| B30 | B33 | 1.776045 |
| B30 | B52 | 1.783965 |
| B30 | F43 | 1.381978 |
| B30 | B37 | 1.794605 |
| B30 | B36 | 1.799379 |
| B30 | B31 | 1.787997 |
| B31 | B35 | 1.797747 |
| B31 | B36 | 1.792074 |
| B31 | F39 | 1.377975 |
| B31 | B32 | 1.795317 |
| B31 | B37 | 1.795430 |
| B32 | B35 | 1.797747 |
| B32 | B34 | 1.792291 |
| B32 | F41 | 1.377981 |
| B32 | B37 | 1.795388 |
| B33 | B51 | 1.778733 |
| B33 | B36 | 1.769692 |
| B33 | B38 | 1.777990 |
| B33 | B52 | 1.779231 |
| B33 | F46 | 1.425237 |
| B34 | B35 | 1.792205 |
| B34 | F50 | 1.379595 |
| B34 | B38 | 1.769969 |
| B34 | B51 | 1.797658 |
| B35 | B36 | 1.792267 |
| B35 | B51 | 1.789705 |
| B35 | F40 | 1.378128 |
| B36 | F44 | 1.379606 |
| B36 | B51 | 1.797930 |
| B37 | B52 | 1.778109 |
| B37 | F42 | 1.379105 |
| B38 | B51 | 1.778778 |
| B38 | B52 | 1.779740 |
| B38 | F45 | 1.424414 |
| F47 | B51 | 1.383649 |
| F48 | B52 | 1.408865 |
| N53 | H55 | 1.012809 |
| N53 | H54 | 1.012808 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1925.47707535311815 | Eh |
| Nuclear Repulsion | 3699.42463103555292 | Eh |
| Electronic Energy | -5624.90169294610496 | Eh |
| One Electron Energy | -10052.66043738389271 | Eh |
| Two Electron Energy | 4427.75874443778775 | Eh |
| Potential Energy | -3843.59458755055539 | Eh |
| Kinetic Energy | 1918.11751219743724 | Eh |
| Virial Ratio | 2.00383686771477 | |
| Dispersion correction | -0.147249140 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1925.47707535 | Eh |
| Final Single Point Energy | -1925.62445308 | |
| Nuclear Repulsion | 3699.42463104 | Eh |
| Zero point vibrational energy | 0.39359006 | Eh |
| Dispersion correction | -0.147249140 | Eh |
| Total enthalpy | -1925.19481718 | Eh |
| Final Gibbs free energy | -1925.29264822 | Eh |
Report data
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