GENERAL INFO
| Title: | /n_12 neutral_cluster |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330784 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C12H30B12F12N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| H1 | N43 | 1.034656 |
| H2 | N43 | 1.015975 |
| C3 | H5 | 1.090551 |
| C3 | H4 | 1.090918 |
| C3 | N43 | 1.503086 |
| C3 | C6 | 1.520246 |
| C6 | H7 | 1.092914 |
| C6 | C9 | 1.528275 |
| C6 | H8 | 1.087898 |
| C9 | H11 | 1.094507 |
| C9 | H10 | 1.096619 |
| C9 | C12 | 1.534609 |
| C12 | H14 | 1.094691 |
| C12 | H13 | 1.093731 |
| C12 | C15 | 1.531680 |
| C15 | H16 | 1.093785 |
| C15 | H17 | 1.096266 |
| C15 | C18 | 1.527502 |
| C18 | H19 | 1.095929 |
| C18 | H20 | 1.093805 |
| C18 | C21 | 1.531197 |
| C21 | H23 | 1.095927 |
| C21 | H22 | 1.093880 |
| C21 | C24 | 1.527470 |
| C24 | C27 | 1.531861 |
| C24 | H26 | 1.093739 |
| C24 | H25 | 1.096251 |
| C27 | H28 | 1.094695 |
| C27 | H29 | 1.093725 |
| C27 | C30 | 1.534541 |
| C30 | H31 | 1.094556 |
| C30 | C33 | 1.528118 |
| C30 | H32 | 1.096613 |
| C33 | H34 | 1.087947 |
| C33 | H35 | 1.092974 |
| C33 | C36 | 1.519863 |
| C36 | H37 | 1.090559 |
| C36 | N42 | 1.502908 |
| C36 | H38 | 1.090929 |
| H39 | N42 | 1.032138 |
| H40 | N42 | 1.016011 |
| H41 | N42 | 1.034560 |
| N43 | H44 | 1.031889 |
| B45 | B48 | 1.770114 |
| B45 | B54 | 1.774757 |
| B45 | F65 | 1.372907 |
| B45 | B50 | 1.803963 |
| B45 | B53 | 1.799940 |
| B45 | B68 | 1.793067 |
| B46 | B49 | 1.788482 |
| B46 | B52 | 1.799897 |
| B46 | F59 | 1.371001 |
| B46 | B47 | 1.789311 |
| B46 | B53 | 1.798129 |
| B46 | B68 | 1.797527 |
| B47 | B48 | 1.783263 |
| B47 | B52 | 1.792933 |
| B47 | F55 | 1.383497 |
| B47 | B51 | 1.781339 |
| B47 | B53 | 1.796952 |
| B48 | B51 | 1.783722 |
| B48 | B50 | 1.780317 |
| B48 | B53 | 1.788142 |
| B48 | F57 | 1.412089 |
| B49 | B52 | 1.770370 |
| B49 | B54 | 1.783521 |
| B49 | B68 | 1.783657 |
| B49 | F62 | 1.412062 |
| B49 | B67 | 1.780711 |
| B50 | B54 | 1.768408 |
| B50 | B51 | 1.783685 |
| B50 | B67 | 1.794498 |
| B50 | F66 | 1.381964 |
| B51 | B52 | 1.774787 |
| B51 | B67 | 1.767654 |
| B51 | F56 | 1.411869 |
| B52 | F60 | 1.372940 |
| B52 | B67 | 1.803602 |
| B53 | F58 | 1.371057 |
| B53 | B68 | 1.789395 |
| B54 | B68 | 1.781712 |
| B54 | F61 | 1.412037 |
| B54 | B67 | 1.783948 |
| F63 | B67 | 1.382042 |
| F64 | B68 | 1.382872 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2083.36996401627403 | Eh |
| Nuclear Repulsion | 4934.28861753772708 | Eh |
| Electronic Energy | -7017.65858097442833 | Eh |
| One Electron Energy | -12704.94208406563121 | Eh |
| Two Electron Energy | 5687.28350309120287 | Eh |
| Potential Energy | -4158.49292974142190 | Eh |
| Kinetic Energy | 2075.12296572514788 | Eh |
| Virial Ratio | 2.00397422149306 | |
| Dispersion correction | -0.181967892 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2083.36996402 | Eh |
| Final Single Point Energy | -2083.55192341 | |
| Nuclear Repulsion | 4934.28861754 | Eh |
| Zero point vibrational energy | 0.5260399 | Eh |
| Dispersion correction | -0.181967892 | Eh |
| Total enthalpy | -2082.9857718 | Eh |
| Final Gibbs free energy | -2083.08940277 | Eh |
Report data
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