GENERAL INFO
| Title: | /n_7 Singly_charged_monodentate |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330813 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C7H19B12F12N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N50 | 1.462697 |
| C1 | H3 | 1.094871 |
| C1 | C4 | 1.527953 |
| C1 | H2 | 1.094875 |
| C4 | C7 | 1.525958 |
| C4 | H6 | 1.096282 |
| C4 | H5 | 1.096269 |
| C7 | C10 | 1.525533 |
| C7 | H8 | 1.096655 |
| C7 | H9 | 1.096653 |
| C10 | H11 | 1.095080 |
| C10 | H12 | 1.095106 |
| C10 | C13 | 1.526063 |
| C13 | C16 | 1.524967 |
| C13 | H14 | 1.096563 |
| C13 | H15 | 1.096549 |
| C16 | H18 | 1.093579 |
| C16 | H17 | 1.093645 |
| C16 | C19 | 1.521710 |
| C19 | N25 | 1.485683 |
| C19 | H21 | 1.091373 |
| C19 | H20 | 1.091408 |
| H22 | N25 | 1.037048 |
| H23 | N25 | 1.015867 |
| H24 | N25 | 1.036471 |
| B26 | B35 | 1.776011 |
| B26 | F46 | 1.381905 |
| B26 | B49 | 1.784055 |
| B26 | B34 | 1.794469 |
| B26 | B31 | 1.799341 |
| B26 | B29 | 1.787835 |
| B27 | B30 | 1.776300 |
| B27 | F40 | 1.381960 |
| B27 | B34 | 1.794434 |
| B27 | B49 | 1.783881 |
| B27 | B28 | 1.787854 |
| B27 | B33 | 1.799336 |
| B28 | B32 | 1.797805 |
| B28 | F36 | 1.377955 |
| B28 | B33 | 1.792447 |
| B28 | B29 | 1.795216 |
| B28 | B34 | 1.795585 |
| B29 | B31 | 1.792326 |
| B29 | F38 | 1.377955 |
| B29 | B32 | 1.797886 |
| B29 | B34 | 1.795599 |
| B30 | B33 | 1.769695 |
| B30 | B48 | 1.778651 |
| B30 | F43 | 1.424448 |
| B30 | B35 | 1.777964 |
| B30 | B49 | 1.779319 |
| B31 | F47 | 1.379668 |
| B31 | B48 | 1.797851 |
| B31 | B32 | 1.791975 |
| B31 | B35 | 1.769480 |
| B32 | F37 | 1.378197 |
| B32 | B33 | 1.791976 |
| B32 | B48 | 1.789818 |
| B33 | F41 | 1.379657 |
| B33 | B48 | 1.797717 |
| B34 | F39 | 1.379103 |
| B34 | B49 | 1.778496 |
| B35 | F42 | 1.424926 |
| B35 | B49 | 1.778912 |
| B35 | B48 | 1.778722 |
| F44 | B48 | 1.383934 |
| F45 | B49 | 1.408644 |
| N50 | H51 | 1.012916 |
| N50 | H52 | 1.012919 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1886.13003000774120 | Eh |
| Nuclear Repulsion | 3578.61376645936207 | Eh |
| Electronic Energy | -5464.74378891891683 | Eh |
| One Electron Energy | -9758.90497737194892 | Eh |
| Two Electron Energy | 4294.16118845303208 | Eh |
| Potential Energy | -3765.10820011523356 | Eh |
| Kinetic Energy | 1878.97817010749213 | Eh |
| Virial Ratio | 2.00380624959567 | |
| Dispersion correction | -0.142461236 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1886.13003001 | Eh |
| Final Single Point Energy | -1886.27263802 | |
| Nuclear Repulsion | 3578.61376646 | Eh |
| Zero point vibrational energy | 0.36496477 | Eh |
| Dispersion correction | -0.142461236 | Eh |
| Total enthalpy | -1885.87300486 | Eh |
| Final Gibbs free energy | -1885.96779914 | Eh |
Report data
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