GENERAL INFO
| Title: | /n_6 Singly_charged_proton_sharing |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330816 |
| 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 |
|---|---|---|
| B1 | F21 | 1.382253 |
| B1 | B10 | 1.781133 |
| B1 | B6 | 1.794732 |
| B1 | B4 | 1.786410 |
| B1 | B9 | 1.797889 |
| B1 | B24 | 1.778686 |
| B2 | B8 | 1.794442 |
| B2 | F15 | 1.393425 |
| B2 | B3 | 1.789610 |
| B2 | B9 | 1.793467 |
| B2 | B24 | 1.778342 |
| B2 | B5 | 1.775278 |
| B3 | B8 | 1.790657 |
| B3 | B4 | 1.797190 |
| B3 | F11 | 1.379167 |
| B3 | B9 | 1.792517 |
| B3 | B7 | 1.798274 |
| B4 | B9 | 1.793269 |
| B4 | F13 | 1.378777 |
| B4 | B6 | 1.797462 |
| B4 | B7 | 1.795094 |
| B5 | B8 | 1.771439 |
| B5 | B23 | 1.777514 |
| B5 | F18 | 1.408801 |
| B5 | B10 | 1.772412 |
| B5 | B24 | 1.786147 |
| B6 | F22 | 1.379791 |
| B6 | B10 | 1.777341 |
| B6 | B23 | 1.794523 |
| B6 | B7 | 1.796839 |
| B7 | B8 | 1.790551 |
| B7 | B23 | 1.788104 |
| B7 | F12 | 1.378915 |
| B8 | F16 | 1.381466 |
| B8 | B23 | 1.797498 |
| B9 | F14 | 1.381062 |
| B9 | B24 | 1.773759 |
| B10 | F17 | 1.417698 |
| B10 | B23 | 1.780760 |
| B10 | B24 | 1.773201 |
| F19 | B23 | 1.383046 |
| F20 | B24 | 1.407904 |
| N25 | H33 | 1.029534 |
| N25 | H27 | 1.064327 |
| N25 | H26 | 1.016335 |
| N25 | C28 | 1.489627 |
| C28 | H29 | 1.090170 |
| C28 | C31 | 1.525859 |
| C28 | H30 | 1.086937 |
| C31 | H32 | 1.095614 |
| C31 | C35 | 1.531345 |
| C31 | H34 | 1.093804 |
| C35 | H37 | 1.094182 |
| C35 | H36 | 1.092704 |
| C35 | C38 | 1.529703 |
| C38 | C41 | 1.530688 |
| C38 | H39 | 1.090269 |
| C38 | H40 | 1.094441 |
| C41 | H42 | 1.095154 |
| C41 | H43 | 1.093926 |
| C41 | C44 | 1.532474 |
| C44 | H45 | 1.096494 |
| C44 | N47 | 1.465685 |
| C44 | H46 | 1.094123 |
| N47 | H48 | 1.013352 |
| N47 | H49 | 1.015952 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1846.79019129647554 | Eh |
| Nuclear Repulsion | 3650.45538791087938 | Eh |
| Electronic Energy | -5497.24558064298799 | Eh |
| One Electron Energy | -9852.04243902457893 | Eh |
| Two Electron Energy | 4354.79685838159094 | Eh |
| Potential Energy | -3686.68324739341824 | Eh |
| Kinetic Energy | 1839.89305609694247 | Eh |
| Virial Ratio | 2.00374866092172 | |
| Dispersion correction | -0.145557102 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1846.7901913 | Eh |
| Final Single Point Energy | -1846.93615946 | |
| Nuclear Repulsion | 3650.45538791 | Eh |
| Zero point vibrational energy | 0.33852227 | Eh |
| Dispersion correction | -0.145557102 | Eh |
| Total enthalpy | -1846.56574126 | Eh |
| Final Gibbs free energy | -1846.65307422 | Eh |
Report data
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