GENERAL INFO
| Title: | /n_4 Singly_charged_monodentate |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330828 |
| 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 |
|---|---|---|
| C1 | H3 | 1.094046 |
| C1 | H2 | 1.094046 |
| C1 | N41 | 1.459656 |
| C1 | C4 | 1.529832 |
| C4 | C7 | 1.525801 |
| C4 | H5 | 1.096369 |
| C4 | H6 | 1.096370 |
| C7 | H8 | 1.094833 |
| C7 | H9 | 1.094836 |
| C7 | C10 | 1.520415 |
| C10 | H12 | 1.091152 |
| C10 | N16 | 1.478513 |
| C10 | H11 | 1.091151 |
| H13 | N16 | 1.034530 |
| H14 | N16 | 1.029991 |
| H15 | N16 | 1.034530 |
| B17 | B25 | 1.795716 |
| B17 | B40 | 1.781518 |
| B17 | F37 | 1.381997 |
| B17 | B20 | 1.789260 |
| B17 | B22 | 1.796535 |
| B17 | B26 | 1.780066 |
| B18 | B19 | 1.789277 |
| B18 | B25 | 1.795701 |
| B18 | F31 | 1.381988 |
| B18 | B40 | 1.781476 |
| B18 | B24 | 1.796547 |
| B18 | B21 | 1.780063 |
| B19 | B24 | 1.791992 |
| B19 | B23 | 1.796721 |
| B19 | B25 | 1.792326 |
| B19 | F27 | 1.377833 |
| B19 | B20 | 1.796624 |
| B20 | B25 | 1.792328 |
| B20 | F29 | 1.377830 |
| B20 | B22 | 1.791975 |
| B20 | B23 | 1.796761 |
| B21 | B24 | 1.774336 |
| B21 | B39 | 1.780515 |
| B21 | B26 | 1.781428 |
| B21 | B40 | 1.782671 |
| B21 | F34 | 1.422159 |
| B22 | B39 | 1.796229 |
| B22 | F38 | 1.379198 |
| B22 | B26 | 1.774344 |
| B22 | B23 | 1.792565 |
| B23 | F28 | 1.377762 |
| B23 | B24 | 1.792536 |
| B23 | B39 | 1.789475 |
| B24 | F32 | 1.379201 |
| B24 | B39 | 1.796223 |
| B25 | F30 | 1.379249 |
| B25 | B40 | 1.775130 |
| B26 | B39 | 1.780476 |
| B26 | B40 | 1.782755 |
| B26 | F33 | 1.422168 |
| F35 | B39 | 1.382083 |
| F36 | B40 | 1.419067 |
| N41 | H42 | 1.012302 |
| N41 | H43 | 1.012303 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1768.08729724354089 | Eh |
| Nuclear Repulsion | 3122.30870295196200 | Eh |
| Electronic Energy | -4890.39602078897406 | Eh |
| One Electron Energy | -8689.31993510678694 | Eh |
| Two Electron Energy | 3798.92391431781334 | Eh |
| Potential Energy | -3529.72433245058619 | Eh |
| Kinetic Energy | 1761.63703520704530 | Eh |
| Virial Ratio | 2.00366151591252 | |
| Dispersion correction | -0.126781767 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1768.08729724 | Eh |
| Final Single Point Energy | -1768.21450054 | |
| Nuclear Repulsion | 3122.30870295 | Eh |
| Zero point vibrational energy | 0.27859992 | Eh |
| Dispersion correction | -0.126781767 | Eh |
| Total enthalpy | -1767.90537879 | Eh |
| Final Gibbs free energy | -1767.99143821 | Eh |
Report data
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