GENERAL INFO
| Title: | /n_11 Singly_charged_bidentate |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330792 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C11H27B12F12N2 |
| Calculation type: | Single point |
| Method: | DFT ( wB97x-D3BJ Grid 0.3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | B24 | 1.788775 |
| B1 | B10 | 1.776426 |
| B1 | F21 | 1.377440 |
| B1 | B4 | 1.790435 |
| B1 | B6 | 1.801140 |
| B1 | B9 | 1.794463 |
| B2 | B24 | 1.789056 |
| B2 | B5 | 1.776748 |
| B2 | F15 | 1.377827 |
| B2 | B8 | 1.800759 |
| B2 | B9 | 1.795330 |
| B2 | B3 | 1.789065 |
| B3 | B8 | 1.793664 |
| B3 | F11 | 1.373644 |
| B3 | B9 | 1.800461 |
| B3 | B7 | 1.794846 |
| B3 | B4 | 1.797772 |
| B4 | B7 | 1.795632 |
| B4 | B6 | 1.793467 |
| B4 | F13 | 1.374427 |
| B4 | B9 | 1.800682 |
| B5 | B24 | 1.775693 |
| B5 | F18 | 1.419475 |
| B5 | B10 | 1.781271 |
| B5 | B8 | 1.769154 |
| B5 | B23 | 1.779973 |
| B6 | B7 | 1.789967 |
| B6 | F22 | 1.376035 |
| B6 | B23 | 1.797523 |
| B6 | B10 | 1.768221 |
| B7 | F12 | 1.381723 |
| B7 | B23 | 1.785604 |
| B7 | B8 | 1.791060 |
| B8 | F16 | 1.379166 |
| B8 | B23 | 1.792851 |
| B9 | F14 | 1.374275 |
| B9 | B24 | 1.786704 |
| B10 | B24 | 1.776366 |
| B10 | F17 | 1.423284 |
| B10 | B23 | 1.773720 |
| F19 | B23 | 1.385457 |
| F20 | B24 | 1.401862 |
| C25 | H27 | 1.091235 |
| C25 | N61 | 1.490611 |
| C25 | C28 | 1.518388 |
| C25 | H26 | 1.091092 |
| C28 | C31 | 1.525960 |
| C28 | H30 | 1.093038 |
| C28 | H29 | 1.091812 |
| C31 | H32 | 1.095422 |
| C31 | H33 | 1.096372 |
| C31 | C34 | 1.531547 |
| C34 | H36 | 1.096408 |
| C34 | C37 | 1.525925 |
| C34 | H35 | 1.094885 |
| C37 | H39 | 1.095944 |
| C37 | H38 | 1.091105 |
| C37 | C40 | 1.526031 |
| C40 | H41 | 1.096836 |
| C40 | H42 | 1.096990 |
| C40 | C43 | 1.525774 |
| C43 | H45 | 1.096183 |
| C43 | H44 | 1.091164 |
| C43 | C46 | 1.523965 |
| C46 | C49 | 1.528952 |
| C46 | H48 | 1.096973 |
| C46 | H47 | 1.096523 |
| C49 | H51 | 1.096693 |
| C49 | C52 | 1.528077 |
| C49 | H50 | 1.096697 |
| C52 | C55 | 1.527556 |
| C52 | H54 | 1.096661 |
| C52 | H53 | 1.093271 |
| C55 | H57 | 1.097316 |
| C55 | H56 | 1.095601 |
| C55 | N58 | 1.454081 |
| N58 | H59 | 1.014066 |
| N58 | H60 | 1.013012 |
| N61 | H64 | 1.034647 |
| N61 | H63 | 1.014322 |
| N61 | H62 | 1.040145 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2043.51780119976661 | Eh |
| Nuclear Repulsion | 4583.85588508048750 | Eh |
| Electronic Energy | -6627.37370297270445 | Eh |
| One Electron Energy | -11980.20980195605807 | Eh |
| Two Electron Energy | 5352.83609898335362 | Eh |
| Potential Energy | -4079.16415920714462 | Eh |
| Kinetic Energy | 2035.64635800737824 | Eh |
| Virial Ratio | 2.00386680287636 | |
| Dispersion correction | -0.169712988 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2043.5178012 | Eh |
| Final Single Point Energy | -2043.68751419 | |
| Nuclear Repulsion | 4583.85588508 | Eh |
| Zero point vibrational energy | 0.48090433 | Eh |
| Dispersion correction | -0.169712988 | Eh |
| Total enthalpy | -2043.16769556 | Eh |
| Final Gibbs free energy | -2043.26974728 | Eh |
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