GENERAL INFO
| Title: | /n_12 Singly_charged_monodentate |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330788 |
| 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 |
|---|---|---|
| H1 | N43 | 1.012735 |
| H2 | N43 | 1.012732 |
| C3 | H4 | 1.094616 |
| C3 | N43 | 1.462469 |
| C3 | H5 | 1.094607 |
| C3 | C6 | 1.528286 |
| C6 | C9 | 1.525935 |
| C6 | H8 | 1.096811 |
| C6 | H7 | 1.096796 |
| C9 | H10 | 1.096277 |
| C9 | H11 | 1.096263 |
| C9 | C12 | 1.526082 |
| C12 | H14 | 1.096366 |
| C12 | H13 | 1.096355 |
| C12 | C15 | 1.525826 |
| C15 | H17 | 1.096190 |
| C15 | H16 | 1.096199 |
| C15 | C18 | 1.525871 |
| C18 | H19 | 1.096419 |
| C18 | H20 | 1.096434 |
| C18 | C21 | 1.525805 |
| C21 | C24 | 1.525808 |
| C21 | H23 | 1.096053 |
| C21 | H22 | 1.096061 |
| C24 | H25 | 1.096393 |
| C24 | C27 | 1.525638 |
| C24 | H26 | 1.096416 |
| C27 | H28 | 1.095604 |
| C27 | C30 | 1.525863 |
| C27 | H29 | 1.095596 |
| C30 | C33 | 1.525535 |
| C30 | H31 | 1.096075 |
| C30 | H32 | 1.096122 |
| C33 | H34 | 1.094796 |
| C33 | C36 | 1.520395 |
| C33 | H35 | 1.094786 |
| C36 | H37 | 1.091164 |
| C36 | N42 | 1.479091 |
| C36 | H38 | 1.091168 |
| H39 | N42 | 1.034531 |
| H40 | N42 | 1.028384 |
| H41 | N42 | 1.035069 |
| B44 | B52 | 1.795742 |
| B44 | B67 | 1.781884 |
| B44 | F64 | 1.381964 |
| B44 | B49 | 1.796664 |
| B44 | B47 | 1.789177 |
| B44 | B53 | 1.779763 |
| B45 | B51 | 1.796602 |
| B45 | B46 | 1.789095 |
| B45 | B48 | 1.779836 |
| B45 | B52 | 1.795591 |
| B45 | F58 | 1.381940 |
| B45 | B67 | 1.781925 |
| B46 | B51 | 1.791952 |
| B46 | F54 | 1.377798 |
| B46 | B50 | 1.796834 |
| B46 | B47 | 1.796423 |
| B46 | B52 | 1.792501 |
| B47 | B49 | 1.791929 |
| B47 | F56 | 1.377883 |
| B47 | B50 | 1.796613 |
| B47 | B52 | 1.792700 |
| B48 | B66 | 1.780667 |
| B48 | B51 | 1.773939 |
| B48 | F61 | 1.422287 |
| B48 | B53 | 1.781250 |
| B48 | B67 | 1.782367 |
| B49 | B66 | 1.795990 |
| B49 | F65 | 1.379323 |
| B49 | B53 | 1.774240 |
| B49 | B50 | 1.792045 |
| B50 | B66 | 1.789076 |
| B50 | B51 | 1.792267 |
| B50 | F55 | 1.377939 |
| B51 | B66 | 1.796096 |
| B51 | F59 | 1.379317 |
| B52 | F57 | 1.379142 |
| B52 | B67 | 1.775832 |
| B53 | B66 | 1.780653 |
| B53 | F60 | 1.421950 |
| B53 | B67 | 1.782733 |
| F62 | B66 | 1.382269 |
| F63 | B67 | 1.417848 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2082.86702677789935 | Eh |
| Nuclear Repulsion | 4110.76818888157777 | Eh |
| Electronic Energy | -6193.63524126922675 | Eh |
| One Electron Energy | -11082.86963542214835 | Eh |
| Two Electron Energy | 4889.23439415292160 | Eh |
| Potential Energy | -4157.64649992910745 | Eh |
| Kinetic Energy | 2074.77947315120764 | Eh |
| Virial Ratio | 2.00389803048052 | |
| Dispersion correction | -0.165772022 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2082.86702678 | Eh |
| Final Single Point Energy | -2083.03363225 | |
| Nuclear Repulsion | 4110.76818888 | Eh |
| Zero point vibrational energy | 0.50814583 | Eh |
| Dispersion correction | -0.165772022 | Eh |
| Total enthalpy | -2082.48402882 | Eh |
| Final Gibbs free energy | -2082.59365071 | Eh |
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