GENERAL INFO
| Title: | /n_10 Singly_charged_proton_sharing |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330796 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C10H25B12F12N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | B4 | 1.798047 |
| B1 | B24 | 1.793532 |
| B1 | F21 | 1.379378 |
| B1 | B9 | 1.798722 |
| B1 | B10 | 1.777860 |
| B1 | B6 | 1.796091 |
| B2 | B8 | 1.793459 |
| B2 | B3 | 1.791382 |
| B2 | F15 | 1.382464 |
| B2 | B24 | 1.798734 |
| B2 | B5 | 1.768283 |
| B2 | B9 | 1.790196 |
| B3 | B8 | 1.787135 |
| B3 | F11 | 1.378829 |
| B3 | B7 | 1.794386 |
| B3 | B4 | 1.797630 |
| B3 | B9 | 1.799491 |
| B4 | B9 | 1.795356 |
| B4 | B6 | 1.787352 |
| B4 | F13 | 1.378522 |
| B4 | B7 | 1.792828 |
| B5 | F18 | 1.406194 |
| B5 | B24 | 1.774242 |
| B5 | B10 | 1.771499 |
| B5 | B8 | 1.774787 |
| B5 | B23 | 1.783703 |
| B6 | B10 | 1.781965 |
| B6 | F22 | 1.381792 |
| B6 | B7 | 1.798193 |
| B6 | B23 | 1.777198 |
| B7 | F12 | 1.380402 |
| B7 | B23 | 1.773250 |
| B7 | B8 | 1.792997 |
| B8 | F16 | 1.395255 |
| B8 | B23 | 1.776477 |
| B9 | F14 | 1.378595 |
| B9 | B24 | 1.788144 |
| B10 | F17 | 1.414336 |
| B10 | B24 | 1.782312 |
| B10 | B23 | 1.772977 |
| F19 | B23 | 1.409540 |
| F20 | B24 | 1.383465 |
| C25 | C28 | 1.520980 |
| C25 | H26 | 1.090216 |
| C25 | H27 | 1.083363 |
| C25 | N55 | 1.488216 |
| C28 | C31 | 1.537867 |
| C28 | H29 | 1.095951 |
| C28 | H30 | 1.094619 |
| C31 | H32 | 1.095957 |
| C31 | C34 | 1.535090 |
| C31 | H33 | 1.093339 |
| C34 | H35 | 1.092669 |
| C34 | H36 | 1.094994 |
| C34 | C37 | 1.536122 |
| C37 | H39 | 1.093910 |
| C37 | H38 | 1.090416 |
| C37 | C40 | 1.537311 |
| C40 | H41 | 1.093165 |
| C40 | H42 | 1.097241 |
| C40 | C43 | 1.533637 |
| C43 | C46 | 1.526495 |
| C43 | H44 | 1.095725 |
| C43 | H45 | 1.094237 |
| C46 | H47 | 1.097941 |
| C46 | H48 | 1.090866 |
| C46 | C49 | 1.525058 |
| C49 | H51 | 1.094888 |
| C49 | C52 | 1.525607 |
| C49 | H50 | 1.093377 |
| C52 | H53 | 1.096081 |
| C52 | H54 | 1.095963 |
| C52 | N59 | 1.476153 |
| N55 | H58 | 1.059707 |
| N55 | H57 | 1.026263 |
| N55 | H56 | 1.016347 |
| N59 | H60 | 1.016544 |
| N59 | H61 | 1.014362 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2004.17155498268744 | Eh |
| Nuclear Repulsion | 4474.66839614311903 | Eh |
| Electronic Energy | -6478.83994667548723 | Eh |
| One Electron Energy | -11709.82742503492409 | Eh |
| Two Electron Energy | 5230.98747835943686 | Eh |
| Potential Energy | -4000.67730402703819 | Eh |
| Kinetic Energy | 1996.50574904435052 | Eh |
| Virial Ratio | 2.00383961125181 | |
| Dispersion correction | -0.170163091 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2004.17155498 | Eh |
| Final Single Point Energy | -2004.34284139 | |
| Nuclear Repulsion | 4474.66839614 | Eh |
| Zero point vibrational energy | 0.45389764 | Eh |
| Dispersion correction | -0.170163091 | Eh |
| Total enthalpy | -2003.85171948 | Eh |
| Final Gibbs free energy | -2003.94976597 | Eh |
Report data
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