GENERAL INFO
| Title: | /n_3 Doubly_charged |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330830 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C3H12B24F24N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C4 | 1.523294 |
| C1 | H3 | 1.085864 |
| C1 | N62 | 1.495569 |
| C1 | H2 | 1.086834 |
| C4 | C7 | 1.522075 |
| C4 | H6 | 1.092177 |
| C4 | H5 | 1.089310 |
| C7 | N13 | 1.502431 |
| C7 | H9 | 1.088809 |
| C7 | H8 | 1.089349 |
| H10 | N13 | 1.032846 |
| H11 | N13 | 1.015498 |
| H12 | N13 | 1.033914 |
| B14 | B22 | 1.791402 |
| B14 | B23 | 1.772535 |
| B14 | F34 | 1.379772 |
| B14 | B37 | 1.790084 |
| B14 | B19 | 1.802193 |
| B14 | B17 | 1.787340 |
| B15 | B18 | 1.771139 |
| B15 | B21 | 1.802682 |
| B15 | B16 | 1.787593 |
| B15 | B22 | 1.790698 |
| B15 | F28 | 1.379533 |
| B15 | B37 | 1.791078 |
| B16 | B20 | 1.798693 |
| B16 | B21 | 1.790182 |
| B16 | F24 | 1.377596 |
| B16 | B17 | 1.793533 |
| B16 | B22 | 1.800434 |
| B17 | B20 | 1.798073 |
| B17 | B19 | 1.791174 |
| B17 | F26 | 1.377687 |
| B17 | B22 | 1.799850 |
| B18 | B21 | 1.769028 |
| B18 | B36 | 1.773669 |
| B18 | F31 | 1.422059 |
| B18 | B37 | 1.772299 |
| B18 | B23 | 1.781298 |
| B19 | B20 | 1.792566 |
| B19 | F35 | 1.378410 |
| B19 | B36 | 1.791772 |
| B19 | B23 | 1.770790 |
| B20 | F25 | 1.377610 |
| B20 | B21 | 1.791262 |
| B20 | B36 | 1.787236 |
| B21 | B36 | 1.792165 |
| B21 | F29 | 1.379545 |
| B22 | F27 | 1.378239 |
| B22 | B37 | 1.787376 |
| B23 | F30 | 1.417991 |
| B23 | B37 | 1.775239 |
| B23 | B36 | 1.774194 |
| F32 | B36 | 1.407882 |
| F33 | B37 | 1.397930 |
| B38 | B61 | 1.792808 |
| B38 | F58 | 1.385128 |
| B38 | B47 | 1.789839 |
| B38 | B46 | 1.785167 |
| B38 | B43 | 1.795686 |
| B38 | B41 | 1.776183 |
| B39 | B42 | 1.791022 |
| B39 | B61 | 1.794878 |
| B39 | F52 | 1.382905 |
| B39 | B46 | 1.784052 |
| B39 | B40 | 1.781422 |
| B39 | B45 | 1.795357 |
| B40 | B44 | 1.783658 |
| B40 | F48 | 1.410771 |
| B40 | B45 | 1.779902 |
| B40 | B41 | 1.776635 |
| B40 | B46 | 1.783902 |
| B41 | B44 | 1.777415 |
| B41 | F50 | 1.421256 |
| B41 | B43 | 1.775763 |
| B41 | B46 | 1.779932 |
| B42 | B45 | 1.791395 |
| B42 | B60 | 1.794463 |
| B42 | B61 | 1.790460 |
| B42 | F55 | 1.380810 |
| B42 | B47 | 1.795198 |
| B43 | B44 | 1.794381 |
| B43 | F59 | 1.381161 |
| B43 | B60 | 1.791941 |
| B43 | B47 | 1.790359 |
| B44 | F49 | 1.385137 |
| B44 | B45 | 1.791893 |
| B44 | B60 | 1.786787 |
| B45 | F53 | 1.381031 |
| B45 | B60 | 1.793879 |
| B46 | B61 | 1.778574 |
| B46 | F51 | 1.403716 |
| B47 | B61 | 1.791470 |
| B47 | F54 | 1.380915 |
| B47 | B60 | 1.795765 |
| F56 | B60 | 1.380595 |
| F57 | B61 | 1.382429 |
| N62 | H63 | 1.020511 |
| N62 | H64 | 1.033770 |
| N62 | H65 | 1.024162 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3227.43778907452588 | Eh |
| Nuclear Repulsion | 7498.06126997356841 | Eh |
| Electronic Energy | -10725.49907702236669 | Eh |
| One Electron Energy | -19489.16455923636750 | Eh |
| Two Electron Energy | 8763.66548221400080 | Eh |
| Potential Energy | -6443.36779369029136 | Eh |
| Kinetic Energy | 3215.93000461576594 | Eh |
| Virial Ratio | 2.00357836906968 | |
| Dispersion correction | -0.231947326 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3227.43778907 | Eh |
| Final Single Point Energy | -3227.669699 | |
| Nuclear Repulsion | 7498.06126997 | Eh |
| Zero point vibrational energy | 0.36056206 | Eh |
| Dispersion correction | -0.231947326 | Eh |
| Total enthalpy | -3227.25847806 | Eh |
| Final Gibbs free energy | -3227.38249638 | Eh |
Report data
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