GENERAL INFO
| Title: | /n_5 Singly_charged_proton_sharing |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330821 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C5H15B12F12N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | B4 | 1.792791 |
| B1 | B9 | 1.792765 |
| B1 | B24 | 1.793780 |
| B1 | F21 | 1.380904 |
| B1 | B10 | 1.773622 |
| B1 | B6 | 1.798059 |
| B2 | B9 | 1.790901 |
| B2 | F15 | 1.381313 |
| B2 | B5 | 1.771391 |
| B2 | B24 | 1.795029 |
| B2 | B8 | 1.798007 |
| B2 | B3 | 1.790723 |
| B3 | B4 | 1.795142 |
| B3 | B7 | 1.796987 |
| B3 | F11 | 1.378898 |
| B3 | B8 | 1.787559 |
| B3 | B9 | 1.798542 |
| B4 | B9 | 1.797625 |
| B4 | B6 | 1.786868 |
| B4 | F13 | 1.378812 |
| B4 | B7 | 1.796966 |
| B5 | B24 | 1.775086 |
| B5 | B10 | 1.785878 |
| B5 | B8 | 1.776593 |
| B5 | B23 | 1.770376 |
| B5 | F18 | 1.411055 |
| B6 | F22 | 1.382313 |
| B6 | B23 | 1.781068 |
| B6 | B7 | 1.795325 |
| B6 | B10 | 1.779092 |
| B7 | F12 | 1.379766 |
| B7 | B8 | 1.794762 |
| B7 | B23 | 1.776975 |
| B8 | F16 | 1.382776 |
| B8 | B23 | 1.781367 |
| B9 | F14 | 1.379114 |
| B9 | B24 | 1.789403 |
| B10 | F17 | 1.405572 |
| B10 | B24 | 1.778764 |
| B10 | B23 | 1.774414 |
| F19 | B23 | 1.418846 |
| F20 | B24 | 1.392364 |
| N25 | H27 | 1.065672 |
| N25 | H33 | 1.031089 |
| N25 | H26 | 1.016085 |
| N25 | C28 | 1.487224 |
| C28 | H30 | 1.087271 |
| C28 | H29 | 1.090044 |
| C28 | C31 | 1.524346 |
| C31 | C35 | 1.532195 |
| C31 | H34 | 1.093826 |
| C31 | H32 | 1.095928 |
| C35 | H37 | 1.092768 |
| C35 | H36 | 1.094442 |
| C35 | C38 | 1.541294 |
| C38 | H39 | 1.093614 |
| C38 | H40 | 1.092967 |
| C38 | C41 | 1.528702 |
| C41 | N44 | 1.466313 |
| C41 | H42 | 1.094203 |
| C41 | H43 | 1.095270 |
| N44 | H46 | 1.015016 |
| N44 | H45 | 1.011606 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1807.44238281154071 | Eh |
| Nuclear Repulsion | 3450.96762998618624 | Eh |
| Electronic Energy | -5258.41001727088224 | Eh |
| One Electron Energy | -9400.74980153901561 | Eh |
| Two Electron Energy | 4142.33978426813337 | Eh |
| Potential Energy | -3608.20394304989713 | Eh |
| Kinetic Energy | 1800.76156023835642 | Eh |
| Virial Ratio | 2.00370999843661 | |
| Dispersion correction | -0.138515737 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1807.44238281 | Eh |
| Final Single Point Energy | -1807.58090141 | |
| Nuclear Repulsion | 3450.96762999 | Eh |
| Zero point vibrational energy | 0.30901491 | Eh |
| Dispersion correction | -0.138515737 | Eh |
| Total enthalpy | -1807.24098409 | Eh |
| Final Gibbs free energy | -1807.3267374 | Eh |
Report data
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