GENERAL INFO
| Title: | /n_10 neutral_cluster |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330794 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C10H26B12F12N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N59 | 1.498865 |
| C1 | H3 | 1.089991 |
| C1 | H2 | 1.091005 |
| C1 | C4 | 1.525150 |
| C4 | H5 | 1.093165 |
| C4 | H6 | 1.093633 |
| C4 | C7 | 1.529891 |
| C7 | C10 | 1.527862 |
| C7 | H9 | 1.095939 |
| C7 | H8 | 1.090348 |
| C10 | H12 | 1.093682 |
| C10 | H11 | 1.096159 |
| C10 | C13 | 1.527137 |
| C13 | H14 | 1.094476 |
| C13 | H15 | 1.096608 |
| C13 | C16 | 1.528436 |
| C16 | H18 | 1.094941 |
| C16 | H17 | 1.093991 |
| C16 | C19 | 1.541595 |
| C19 | H21 | 1.092812 |
| C19 | H20 | 1.095524 |
| C19 | C22 | 1.531143 |
| C22 | C25 | 1.528822 |
| C22 | H23 | 1.096227 |
| C22 | H24 | 1.095649 |
| C25 | H26 | 1.091428 |
| C25 | H27 | 1.094614 |
| C25 | C28 | 1.521415 |
| C28 | H30 | 1.090682 |
| C28 | N34 | 1.499200 |
| C28 | H29 | 1.090715 |
| H31 | N34 | 1.038878 |
| H32 | N34 | 1.016513 |
| H33 | N34 | 1.030945 |
| B35 | B58 | 1.785510 |
| B35 | F55 | 1.373400 |
| B35 | B43 | 1.784033 |
| B35 | B44 | 1.789971 |
| B35 | B40 | 1.794506 |
| B35 | B38 | 1.787944 |
| B36 | B58 | 1.788455 |
| B36 | B42 | 1.797767 |
| B36 | B39 | 1.775550 |
| B36 | B43 | 1.780213 |
| B36 | B37 | 1.770545 |
| B36 | F49 | 1.387873 |
| B37 | F45 | 1.411161 |
| B37 | B38 | 1.781121 |
| B37 | B43 | 1.781402 |
| B37 | B42 | 1.770797 |
| B37 | B41 | 1.783555 |
| B38 | F47 | 1.394649 |
| B38 | B40 | 1.792829 |
| B38 | B43 | 1.774160 |
| B38 | B41 | 1.790372 |
| B39 | B58 | 1.778146 |
| B39 | B57 | 1.782811 |
| B39 | B42 | 1.774470 |
| B39 | B44 | 1.786589 |
| B39 | F52 | 1.415132 |
| B40 | F56 | 1.368965 |
| B40 | B44 | 1.799572 |
| B40 | B57 | 1.801645 |
| B40 | B41 | 1.801943 |
| B41 | B57 | 1.790213 |
| B41 | F46 | 1.371400 |
| B41 | B42 | 1.798908 |
| B42 | B57 | 1.801388 |
| B42 | F50 | 1.372267 |
| B43 | B58 | 1.753069 |
| B43 | F48 | 1.410106 |
| B44 | B58 | 1.783341 |
| B44 | F51 | 1.378522 |
| B44 | B57 | 1.797910 |
| F53 | B57 | 1.370006 |
| F54 | B58 | 1.411714 |
| N59 | H60 | 1.017127 |
| N59 | H62 | 1.030611 |
| N59 | H61 | 1.032827 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2004.65708749475721 | Eh |
| Nuclear Repulsion | 4504.23694965136656 | Eh |
| Electronic Energy | -6508.89403516245693 | Eh |
| One Electron Energy | -11740.76886273250602 | Eh |
| Two Electron Energy | 5231.87482757004909 | Eh |
| Potential Energy | -4001.57010710065106 | Eh |
| Kinetic Energy | 1996.91301960589385 | Eh |
| Virial Ratio | 2.00387801962971 | |
| Dispersion correction | -0.169340107 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2004.65708749 | Eh |
| Final Single Point Energy | -2004.84027749 | |
| Nuclear Repulsion | 4504.23694965 | Eh |
| Zero point vibrational energy | 0.46836653 | Eh |
| Dispersion correction | -0.169340107 | Eh |
| Total enthalpy | -2004.3343802 | Eh |
| Final Gibbs free energy | -2004.43320001 | Eh |
Report data
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