GENERAL INFO
| Title: | /n_6 Singly_charged_monodentate |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330818 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C6H17B12F12N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C4 | 1.528685 |
| C1 | H2 | 1.094363 |
| C1 | H3 | 1.094368 |
| C1 | N47 | 1.461920 |
| C4 | C7 | 1.525881 |
| C4 | H6 | 1.096700 |
| C4 | H5 | 1.096711 |
| C7 | H9 | 1.095580 |
| C7 | H8 | 1.095569 |
| C7 | C10 | 1.526076 |
| C10 | H12 | 1.095963 |
| C10 | C13 | 1.525766 |
| C10 | H11 | 1.095985 |
| C13 | C16 | 1.520398 |
| C13 | H15 | 1.094734 |
| C13 | H14 | 1.094710 |
| C16 | N22 | 1.478506 |
| C16 | H17 | 1.091132 |
| C16 | H18 | 1.091127 |
| H19 | N22 | 1.034053 |
| H20 | N22 | 1.030517 |
| H21 | N22 | 1.034249 |
| B23 | B46 | 1.780853 |
| B23 | F43 | 1.382010 |
| B23 | B31 | 1.796124 |
| B23 | B26 | 1.788751 |
| B23 | B28 | 1.796639 |
| B23 | B32 | 1.779477 |
| B24 | B25 | 1.788945 |
| B24 | F37 | 1.381939 |
| B24 | B46 | 1.780868 |
| B24 | B31 | 1.795972 |
| B24 | B27 | 1.779694 |
| B24 | B30 | 1.796426 |
| B25 | F33 | 1.377962 |
| B25 | B26 | 1.796096 |
| B25 | B31 | 1.791845 |
| B25 | B29 | 1.796533 |
| B25 | B30 | 1.791916 |
| B26 | F35 | 1.377961 |
| B26 | B31 | 1.792005 |
| B26 | B28 | 1.792193 |
| B26 | B29 | 1.796238 |
| B27 | B45 | 1.780503 |
| B27 | F40 | 1.421708 |
| B27 | B30 | 1.773114 |
| B27 | B32 | 1.781851 |
| B27 | B46 | 1.782118 |
| B28 | B45 | 1.795716 |
| B28 | B32 | 1.773581 |
| B28 | F44 | 1.379282 |
| B28 | B29 | 1.791642 |
| B29 | B45 | 1.788741 |
| B29 | B30 | 1.792036 |
| B29 | F34 | 1.377996 |
| B30 | B45 | 1.796146 |
| B30 | F38 | 1.379346 |
| B31 | B46 | 1.774736 |
| B31 | F36 | 1.379180 |
| B32 | F39 | 1.421621 |
| B32 | B45 | 1.780186 |
| B32 | B46 | 1.782436 |
| F41 | B45 | 1.382207 |
| F42 | B46 | 1.419342 |
| N47 | H49 | 1.012695 |
| N47 | H48 | 1.012687 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1846.78291032929269 | Eh |
| Nuclear Repulsion | 3378.36432743093519 | Eh |
| Electronic Energy | -5225.14723468911689 | Eh |
| One Electron Energy | -9305.65914882203833 | Eh |
| Two Electron Energy | 4080.51191413292145 | Eh |
| Potential Energy | -3686.65226313037510 | Eh |
| Kinetic Energy | 1839.86935280108264 | Eh |
| Virial Ratio | 2.00375763502864 | |
| Dispersion correction | -0.136519419 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1846.78291033 | Eh |
| Final Single Point Energy | -1846.91948202 | |
| Nuclear Repulsion | 3378.36432743 | Eh |
| Zero point vibrational energy | 0.33601916 | Eh |
| Dispersion correction | -0.136519419 | Eh |
| Total enthalpy | -1846.55018956 | Eh |
| Final Gibbs free energy | -1846.64227709 | Eh |
Report data
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