GENERAL INFO
| Title: | /n_4 Doubly_charged |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330825 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C4H14B24F24N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H2 | 1.090592 |
| C1 | H3 | 1.090606 |
| C1 | N65 | 1.490789 |
| C1 | C4 | 1.522379 |
| C4 | H5 | 1.093000 |
| C4 | H6 | 1.092894 |
| C4 | C7 | 1.523492 |
| C7 | H8 | 1.092948 |
| C7 | H9 | 1.093036 |
| C7 | C10 | 1.522466 |
| C10 | H12 | 1.090576 |
| C10 | N16 | 1.490717 |
| C10 | H11 | 1.090576 |
| H13 | N16 | 1.034272 |
| H14 | N16 | 1.015393 |
| H15 | N16 | 1.034363 |
| B17 | F37 | 1.381691 |
| B17 | B40 | 1.785535 |
| B17 | B25 | 1.793609 |
| B17 | B20 | 1.787084 |
| B17 | B22 | 1.800503 |
| B17 | B26 | 1.775519 |
| B18 | B40 | 1.785335 |
| B18 | B25 | 1.793632 |
| B18 | F31 | 1.381691 |
| B18 | B24 | 1.800380 |
| B18 | B19 | 1.787068 |
| B18 | B21 | 1.775605 |
| B19 | B23 | 1.797591 |
| B19 | B24 | 1.791760 |
| B19 | F27 | 1.379208 |
| B19 | B20 | 1.793668 |
| B19 | B25 | 1.796689 |
| B20 | B23 | 1.797621 |
| B20 | F29 | 1.379223 |
| B20 | B22 | 1.791886 |
| B20 | B25 | 1.796640 |
| B21 | B24 | 1.769388 |
| B21 | B26 | 1.778678 |
| B21 | B39 | 1.778172 |
| B21 | B40 | 1.777392 |
| B21 | F34 | 1.421914 |
| B22 | B23 | 1.791178 |
| B22 | F38 | 1.380129 |
| B22 | B39 | 1.797902 |
| B22 | B26 | 1.769303 |
| B23 | B39 | 1.790352 |
| B23 | B24 | 1.791393 |
| B23 | F28 | 1.379361 |
| B24 | F32 | 1.380138 |
| B24 | B39 | 1.797909 |
| B25 | B40 | 1.780352 |
| B25 | F30 | 1.379794 |
| B26 | B39 | 1.778227 |
| B26 | F33 | 1.421882 |
| B26 | B40 | 1.777412 |
| F35 | B39 | 1.386393 |
| F36 | B40 | 1.405963 |
| B41 | B50 | 1.790262 |
| B41 | B49 | 1.778149 |
| B41 | B64 | 1.797879 |
| B41 | F61 | 1.386535 |
| B41 | B44 | 1.778402 |
| B41 | B46 | 1.797762 |
| B42 | F55 | 1.381662 |
| B42 | B43 | 1.785500 |
| B42 | B48 | 1.793467 |
| B42 | B45 | 1.786998 |
| B42 | B64 | 1.800410 |
| B42 | B49 | 1.775518 |
| B43 | B48 | 1.780490 |
| B43 | B47 | 1.785601 |
| B43 | F51 | 1.405817 |
| B43 | B49 | 1.777444 |
| B43 | B44 | 1.777496 |
| B44 | B46 | 1.769449 |
| B44 | B49 | 1.778885 |
| B44 | F53 | 1.421817 |
| B44 | B47 | 1.775551 |
| B45 | B50 | 1.797781 |
| B45 | F58 | 1.379195 |
| B45 | B64 | 1.791837 |
| B45 | B63 | 1.793673 |
| B45 | B48 | 1.796464 |
| B46 | B50 | 1.791267 |
| B46 | F62 | 1.380112 |
| B46 | B63 | 1.791952 |
| B46 | B47 | 1.800366 |
| B47 | B48 | 1.793660 |
| B47 | F52 | 1.381696 |
| B47 | B63 | 1.786998 |
| B48 | F56 | 1.379803 |
| B48 | B63 | 1.796396 |
| B49 | F54 | 1.421939 |
| B49 | B64 | 1.769203 |
| B50 | F57 | 1.379314 |
| B50 | B63 | 1.797620 |
| B50 | B64 | 1.791386 |
| F59 | B63 | 1.379223 |
| F60 | B64 | 1.380119 |
| N65 | H68 | 1.034398 |
| N65 | H67 | 1.015373 |
| N65 | H66 | 1.034230 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3266.77978965103966 | Eh |
| Nuclear Repulsion | 7482.84427830555160 | Eh |
| Electronic Energy | -10749.62406617783563 | Eh |
| One Electron Energy | -19510.61038795983768 | Eh |
| Two Electron Energy | 8760.98632178200205 | Eh |
| Potential Energy | -6521.85896034515281 | Eh |
| Kinetic Energy | 3255.07917069411315 | Eh |
| Virial Ratio | 2.00359457277177 | |
| Dispersion correction | -0.234034628 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3266.77978965 | Eh |
| Final Single Point Energy | -3267.01603108 | |
| Nuclear Repulsion | 7482.84427831 | Eh |
| Zero point vibrational energy | 0.38861649 | Eh |
| Dispersion correction | -0.234034628 | Eh |
| Total enthalpy | -3266.5751428 | Eh |
| Final Gibbs free energy | -3266.70382762 | Eh |
Report data
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