GENERAL INFO
| Title: | /n_10 Singly_charged_bidentate |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330797 |
| 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 | B6 | 1.796824 |
| B1 | B10 | 1.774325 |
| B1 | F21 | 1.378161 |
| B1 | B24 | 1.798896 |
| B1 | B4 | 1.796320 |
| B1 | B9 | 1.795572 |
| B2 | B9 | 1.790574 |
| B2 | B3 | 1.794232 |
| B2 | B8 | 1.794218 |
| B2 | F15 | 1.378926 |
| B2 | B5 | 1.770758 |
| B2 | B24 | 1.798848 |
| B3 | B9 | 1.799074 |
| B3 | B8 | 1.783608 |
| B3 | F11 | 1.381153 |
| B3 | B7 | 1.791994 |
| B3 | B4 | 1.795740 |
| B4 | B6 | 1.787505 |
| B4 | B7 | 1.793780 |
| B4 | F13 | 1.377031 |
| B4 | B9 | 1.796981 |
| B5 | B10 | 1.775188 |
| B5 | F18 | 1.422328 |
| B5 | B24 | 1.778540 |
| B5 | B23 | 1.775294 |
| B5 | B8 | 1.770562 |
| B6 | B7 | 1.795239 |
| B6 | B10 | 1.779871 |
| B6 | B23 | 1.779108 |
| B6 | F22 | 1.380866 |
| B7 | F12 | 1.384732 |
| B7 | B8 | 1.793175 |
| B7 | B23 | 1.772295 |
| B8 | F16 | 1.384928 |
| B8 | B23 | 1.779658 |
| B9 | F14 | 1.377138 |
| B9 | B24 | 1.792970 |
| B10 | F17 | 1.420125 |
| B10 | B23 | 1.773681 |
| B10 | B24 | 1.782453 |
| F19 | B23 | 1.405095 |
| F20 | B24 | 1.381257 |
| C25 | H27 | 1.085896 |
| C25 | H26 | 1.090684 |
| C25 | C28 | 1.523737 |
| C25 | N58 | 1.492372 |
| C28 | H29 | 1.094036 |
| C28 | C31 | 1.533178 |
| C28 | H30 | 1.096749 |
| C31 | C34 | 1.527763 |
| C31 | H33 | 1.095688 |
| C31 | H32 | 1.094526 |
| C34 | H35 | 1.091303 |
| C34 | H36 | 1.097237 |
| C34 | C37 | 1.527603 |
| C37 | H39 | 1.097372 |
| C37 | H38 | 1.094026 |
| C37 | C40 | 1.526514 |
| C40 | H42 | 1.097581 |
| C40 | H41 | 1.091756 |
| C40 | C43 | 1.528365 |
| C43 | C46 | 1.532146 |
| C43 | H44 | 1.096723 |
| C43 | H45 | 1.094713 |
| C46 | H47 | 1.096550 |
| C46 | C49 | 1.527992 |
| C46 | H48 | 1.097929 |
| C49 | C52 | 1.526801 |
| C49 | H50 | 1.091796 |
| C49 | H51 | 1.094549 |
| C52 | H53 | 1.096528 |
| C52 | H54 | 1.096724 |
| C52 | N55 | 1.462688 |
| N55 | H57 | 1.014379 |
| N55 | H56 | 1.014403 |
| N58 | H59 | 1.035498 |
| N58 | H61 | 1.016912 |
| N58 | H60 | 1.034400 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2004.17255021360825 | Eh |
| Nuclear Repulsion | 4456.10024277725734 | Eh |
| Electronic Energy | -6460.27280458108908 | Eh |
| One Electron Energy | -11672.52019430881228 | Eh |
| Two Electron Energy | 5212.24738972772320 | Eh |
| Potential Energy | -4000.68338570932792 | Eh |
| Kinetic Energy | 1996.51083549571945 | Eh |
| Virial Ratio | 2.00383755228455 | |
| Dispersion correction | -0.166001665 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2004.17255021 | Eh |
| Final Single Point Energy | -2004.33958856 | |
| Nuclear Repulsion | 4456.10024278 | Eh |
| Zero point vibrational energy | 0.45254351 | Eh |
| Dispersion correction | -0.166001665 | Eh |
| Total enthalpy | -2003.84914345 | Eh |
| Final Gibbs free energy | -2003.94863566 | Eh |
Report data
This HTML file
