GENERAL INFO
| Title: | /n_4 Singly_charged_proton_sharing |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330826 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C4H13B12F12N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | B24 | 1.782554 |
| B1 | F21 | 1.381935 |
| B1 | B10 | 1.777650 |
| B1 | B4 | 1.788307 |
| B1 | B9 | 1.794030 |
| B1 | B6 | 1.800656 |
| B2 | B5 | 1.774752 |
| B2 | B24 | 1.783851 |
| B2 | B9 | 1.792473 |
| B2 | F15 | 1.382388 |
| B2 | B3 | 1.785327 |
| B2 | B8 | 1.798795 |
| B3 | B7 | 1.799144 |
| B3 | F11 | 1.378829 |
| B3 | B8 | 1.791169 |
| B3 | B9 | 1.799786 |
| B3 | B4 | 1.793633 |
| B4 | F13 | 1.378808 |
| B4 | B9 | 1.798431 |
| B4 | B7 | 1.798734 |
| B4 | B6 | 1.790746 |
| B5 | B24 | 1.769671 |
| B5 | B10 | 1.789146 |
| B5 | B8 | 1.770893 |
| B5 | B23 | 1.772737 |
| B5 | F18 | 1.408578 |
| B6 | B7 | 1.791204 |
| B6 | F22 | 1.380822 |
| B6 | B23 | 1.793704 |
| B6 | B10 | 1.771646 |
| B7 | B8 | 1.790166 |
| B7 | F12 | 1.379154 |
| B7 | B23 | 1.790312 |
| B8 | F16 | 1.381432 |
| B8 | B23 | 1.793227 |
| B9 | B24 | 1.780369 |
| B9 | F14 | 1.379400 |
| B10 | B24 | 1.775992 |
| B10 | B23 | 1.777700 |
| B10 | F17 | 1.405013 |
| F19 | B23 | 1.397616 |
| F20 | B24 | 1.416128 |
| N25 | C28 | 1.464974 |
| N25 | H26 | 1.012476 |
| N25 | H33 | 1.017251 |
| H27 | N41 | 1.062326 |
| C28 | H30 | 1.089362 |
| C28 | H29 | 1.096637 |
| C28 | C31 | 1.531250 |
| C31 | H32 | 1.095240 |
| C31 | H34 | 1.094205 |
| C31 | C35 | 1.539828 |
| C35 | C38 | 1.531061 |
| C35 | H37 | 1.092589 |
| C35 | H36 | 1.094980 |
| C38 | H39 | 1.089256 |
| C38 | H40 | 1.090113 |
| C38 | N41 | 1.485067 |
| N41 | H43 | 1.028350 |
| N41 | H42 | 1.015861 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1768.09253132696927 | Eh |
| Nuclear Repulsion | 3292.63611027543038 | Eh |
| Electronic Energy | -5060.72865236409052 | Eh |
| One Electron Energy | -9032.03321978216991 | Eh |
| Two Electron Energy | 3971.30456741807984 | Eh |
| Potential Energy | -3529.72638521123554 | Eh |
| Kinetic Energy | 1761.63385388426627 | Eh |
| Virial Ratio | 2.00366629957097 | |
| Dispersion correction | -0.132660262 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1768.09253133 | Eh |
| Final Single Point Energy | -1768.22569524 | |
| Nuclear Repulsion | 3292.63611028 | Eh |
| Zero point vibrational energy | 0.28015495 | Eh |
| Dispersion correction | -0.132660262 | Eh |
| Total enthalpy | -1767.91594419 | Eh |
| Final Gibbs free energy | -1767.99886983 | Eh |
Report data
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