GENERAL INFO
| Title: | /n_12 Singly_charged_bidentate |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330787 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C12H29B12F12N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C32 | 1.523557 |
| C1 | H3 | 1.090444 |
| C1 | N7 | 1.486690 |
| C1 | H2 | 1.091288 |
| H4 | N7 | 1.036407 |
| H5 | N7 | 1.020627 |
| H6 | N7 | 1.033691 |
| B8 | F28 | 1.380621 |
| B8 | B17 | 1.779724 |
| B8 | B31 | 1.783700 |
| B8 | B11 | 1.790452 |
| B8 | B13 | 1.797285 |
| B8 | B16 | 1.796873 |
| B9 | F22 | 1.380744 |
| B9 | B16 | 1.794801 |
| B9 | B10 | 1.789096 |
| B9 | B15 | 1.795447 |
| B9 | B31 | 1.784259 |
| B9 | B12 | 1.778086 |
| B10 | F18 | 1.377610 |
| B10 | B15 | 1.790898 |
| B10 | B16 | 1.794825 |
| B10 | B11 | 1.796901 |
| B10 | B14 | 1.794545 |
| B11 | B13 | 1.793392 |
| B11 | B14 | 1.795099 |
| B11 | F20 | 1.376467 |
| B11 | B16 | 1.794936 |
| B12 | B31 | 1.778863 |
| B12 | F25 | 1.421042 |
| B12 | B17 | 1.778550 |
| B12 | B15 | 1.768555 |
| B12 | B30 | 1.779767 |
| B13 | F29 | 1.378198 |
| B13 | B30 | 1.794770 |
| B13 | B14 | 1.791002 |
| B13 | B17 | 1.774221 |
| B14 | F19 | 1.383585 |
| B14 | B30 | 1.784793 |
| B14 | B15 | 1.789879 |
| B15 | F23 | 1.381986 |
| B15 | B30 | 1.794965 |
| B16 | F21 | 1.377821 |
| B16 | B31 | 1.779558 |
| B17 | F24 | 1.421917 |
| B17 | B31 | 1.781255 |
| B17 | B30 | 1.777144 |
| F26 | B30 | 1.383820 |
| F27 | B31 | 1.410720 |
| C32 | H34 | 1.095074 |
| C32 | H33 | 1.094262 |
| C32 | C35 | 1.526882 |
| C35 | H36 | 1.089809 |
| C35 | H37 | 1.097120 |
| C35 | C38 | 1.526934 |
| C38 | H39 | 1.096050 |
| C38 | H40 | 1.096199 |
| C38 | C41 | 1.531928 |
| C41 | H43 | 1.097045 |
| C41 | H42 | 1.095598 |
| C41 | C44 | 1.527251 |
| C44 | H46 | 1.095534 |
| C44 | H45 | 1.092017 |
| C44 | C47 | 1.525948 |
| C47 | H48 | 1.097337 |
| C47 | H49 | 1.097723 |
| C47 | C50 | 1.526380 |
| C50 | H52 | 1.095906 |
| C50 | C53 | 1.525498 |
| C50 | H51 | 1.091748 |
| C53 | H55 | 1.096971 |
| C53 | H54 | 1.097248 |
| C53 | C56 | 1.531332 |
| C56 | H58 | 1.096917 |
| C56 | C59 | 1.527583 |
| C56 | H57 | 1.097104 |
| C59 | C62 | 1.528021 |
| C59 | H61 | 1.096409 |
| C59 | H60 | 1.091996 |
| C62 | H63 | 1.095716 |
| C62 | N65 | 1.461048 |
| C62 | H64 | 1.097289 |
| N65 | H67 | 1.013532 |
| N65 | H66 | 1.014378 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2082.86863387819039 | Eh |
| Nuclear Repulsion | 4829.64289485688823 | Eh |
| Electronic Energy | -6912.51153638046435 | Eh |
| One Electron Energy | -12524.18060761805282 | Eh |
| Two Electron Energy | 5611.66907123758847 | Eh |
| Potential Energy | -4157.69877029883355 | Eh |
| Kinetic Energy | 2074.83013642064361 | Eh |
| Virial Ratio | 2.00387429183548 | |
| Dispersion correction | -0.175833952 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2082.86863388 | Eh |
| Final Single Point Energy | -2083.04718806 | |
| Nuclear Repulsion | 4829.64289486 | Eh |
| Zero point vibrational energy | 0.50958467 | Eh |
| Dispersion correction | -0.175833952 | Eh |
| Total enthalpy | -2082.49681308 | Eh |
| Final Gibbs free energy | -2082.60240883 | Eh |
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