GENERAL INFO
| Title: | /n_11 Singly_charged_proton_sharing |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330791 |
| 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 | B9 | 1.799463 |
| B1 | B24 | 1.792839 |
| B1 | B4 | 1.798932 |
| B1 | B10 | 1.790189 |
| B1 | F21 | 1.375766 |
| B1 | B6 | 1.794402 |
| B2 | B8 | 1.782007 |
| B2 | F15 | 1.380213 |
| B2 | B3 | 1.793702 |
| B2 | B9 | 1.789989 |
| B2 | B24 | 1.798511 |
| B2 | B5 | 1.775113 |
| B3 | B8 | 1.776534 |
| B3 | B7 | 1.798263 |
| B3 | F11 | 1.376436 |
| B3 | B9 | 1.799167 |
| B3 | B4 | 1.799659 |
| B4 | B9 | 1.794518 |
| B4 | F13 | 1.375991 |
| B4 | B6 | 1.796221 |
| B4 | B7 | 1.786494 |
| B5 | F18 | 1.405794 |
| B5 | B24 | 1.770121 |
| B5 | B10 | 1.772034 |
| B5 | B8 | 1.770871 |
| B5 | B23 | 1.783746 |
| B6 | B10 | 1.794428 |
| B6 | F22 | 1.377328 |
| B6 | B23 | 1.775199 |
| B6 | B7 | 1.798990 |
| B7 | B8 | 1.782528 |
| B7 | F12 | 1.379715 |
| B7 | B23 | 1.779670 |
| B8 | F16 | 1.416209 |
| B8 | B23 | 1.770908 |
| B9 | F14 | 1.375865 |
| B9 | B24 | 1.792453 |
| B10 | F17 | 1.393127 |
| B10 | B24 | 1.796853 |
| B10 | B23 | 1.780886 |
| F19 | B23 | 1.404271 |
| F20 | B24 | 1.380186 |
| C25 | H27 | 1.093436 |
| C25 | C28 | 1.530971 |
| C25 | H26 | 1.089465 |
| C25 | N61 | 1.461838 |
| C28 | H30 | 1.095739 |
| C28 | C31 | 1.531417 |
| C28 | H29 | 1.092931 |
| C31 | C34 | 1.535484 |
| C31 | H33 | 1.092791 |
| C31 | H32 | 1.094934 |
| C34 | C37 | 1.535061 |
| C34 | H35 | 1.090052 |
| C34 | H36 | 1.095200 |
| C37 | H39 | 1.093216 |
| C37 | H38 | 1.095427 |
| C37 | C40 | 1.536998 |
| C40 | H42 | 1.096559 |
| C40 | H41 | 1.093412 |
| C40 | C43 | 1.535298 |
| C43 | H45 | 1.095889 |
| C43 | H44 | 1.095882 |
| C43 | C46 | 1.523252 |
| C46 | H48 | 1.091848 |
| C46 | H47 | 1.096062 |
| C46 | C49 | 1.525210 |
| C49 | H50 | 1.095807 |
| C49 | H51 | 1.093461 |
| C49 | C52 | 1.534163 |
| C52 | H53 | 1.094126 |
| C52 | C55 | 1.521581 |
| C52 | H54 | 1.095728 |
| C55 | H57 | 1.087526 |
| C55 | H56 | 1.090338 |
| C55 | N58 | 1.485644 |
| N58 | H59 | 1.031474 |
| N58 | H64 | 1.067484 |
| N58 | H60 | 1.015680 |
| N61 | H62 | 1.011529 |
| N61 | H63 | 1.016559 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2043.51481696888368 | Eh |
| Nuclear Repulsion | 4579.25443984776484 | Eh |
| Electronic Energy | -6622.76927544690625 | Eh |
| One Electron Energy | -11970.95434079456390 | Eh |
| Two Electron Energy | 5348.18506534765766 | Eh |
| Potential Energy | -4079.16232645638320 | Eh |
| Kinetic Energy | 2035.64750948749929 | Eh |
| Virial Ratio | 2.00386476904509 | |
| Dispersion correction | -0.175241034 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2043.51481697 | Eh |
| Final Single Point Energy | -2043.690058 | |
| Nuclear Repulsion | 4579.25443985 | Eh |
| Zero point vibrational energy | 0.48279712 | Eh |
| Dispersion correction | -0.175241034 | Eh |
| Total enthalpy | -2043.16955111 | Eh |
| Final Gibbs free energy | -2043.26881426 | Eh |
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