GENERAL INFO
| Title: | /n_12 Doubly_charged |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330785 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C12H30B24F24N2 |
| Calculation type: | Single point |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| H1 | N43 | 1.032442 |
| H2 | N43 | 1.033029 |
| C3 | N43 | 1.479997 |
| C3 | H5 | 1.091095 |
| C3 | H4 | 1.091105 |
| C3 | C6 | 1.520171 |
| C6 | H8 | 1.094899 |
| C6 | C9 | 1.526142 |
| C6 | H7 | 1.094843 |
| C9 | H10 | 1.096051 |
| C9 | H11 | 1.096023 |
| C9 | C12 | 1.526184 |
| C12 | H13 | 1.095661 |
| C12 | H14 | 1.095703 |
| C12 | C15 | 1.526075 |
| C15 | C18 | 1.525928 |
| C15 | H16 | 1.096285 |
| C15 | H17 | 1.096257 |
| C18 | H19 | 1.096123 |
| C18 | H20 | 1.096172 |
| C18 | C21 | 1.526218 |
| C21 | H22 | 1.096175 |
| C21 | H23 | 1.096136 |
| C21 | C24 | 1.525940 |
| C24 | C27 | 1.526037 |
| C24 | H25 | 1.096243 |
| C24 | H26 | 1.096299 |
| C27 | H28 | 1.095710 |
| C27 | H29 | 1.095663 |
| C27 | C30 | 1.526009 |
| C30 | H32 | 1.096044 |
| C30 | C33 | 1.526139 |
| C30 | H31 | 1.096008 |
| C33 | H35 | 1.094839 |
| C33 | C36 | 1.520245 |
| C33 | H34 | 1.094885 |
| C36 | N42 | 1.480077 |
| C36 | H38 | 1.091096 |
| C36 | H37 | 1.091098 |
| H39 | N42 | 1.033058 |
| H40 | N42 | 1.030393 |
| H41 | N42 | 1.033470 |
| N43 | H44 | 1.031509 |
| B45 | B54 | 1.780983 |
| B45 | B48 | 1.789206 |
| B45 | B50 | 1.796470 |
| B45 | B68 | 1.781768 |
| B45 | F65 | 1.382150 |
| B45 | B53 | 1.795919 |
| B46 | B68 | 1.781747 |
| B46 | B53 | 1.795975 |
| B46 | F59 | 1.382121 |
| B46 | B52 | 1.796476 |
| B46 | B47 | 1.789291 |
| B46 | B49 | 1.780916 |
| B47 | B52 | 1.792242 |
| B47 | F55 | 1.378553 |
| B47 | B51 | 1.796600 |
| B47 | B48 | 1.796344 |
| B47 | B53 | 1.792315 |
| B48 | F57 | 1.378582 |
| B48 | B50 | 1.792159 |
| B48 | B51 | 1.796621 |
| B48 | B53 | 1.792352 |
| B49 | B67 | 1.781034 |
| B49 | B52 | 1.774916 |
| B49 | B54 | 1.781911 |
| B49 | B68 | 1.782384 |
| B49 | F62 | 1.420692 |
| B50 | B67 | 1.796166 |
| B50 | B54 | 1.775081 |
| B50 | F66 | 1.379547 |
| B50 | B51 | 1.792330 |
| B51 | B67 | 1.789315 |
| B51 | B52 | 1.792252 |
| B51 | F56 | 1.378468 |
| B52 | B67 | 1.796308 |
| B52 | F60 | 1.379540 |
| B53 | B68 | 1.775881 |
| B53 | F58 | 1.379680 |
| B54 | B67 | 1.781204 |
| B54 | F61 | 1.420372 |
| B54 | B68 | 1.782461 |
| F63 | B67 | 1.382082 |
| F64 | B68 | 1.418864 |
| B69 | B77 | 1.796244 |
| B69 | F89 | 1.379551 |
| B69 | B78 | 1.792266 |
| B69 | B92 | 1.792290 |
| B69 | B72 | 1.775417 |
| B69 | B74 | 1.796252 |
| B70 | B77 | 1.796336 |
| B70 | B71 | 1.775183 |
| B70 | F83 | 1.379535 |
| B70 | B73 | 1.792350 |
| B70 | B92 | 1.792356 |
| B70 | B76 | 1.796224 |
| B71 | B77 | 1.781122 |
| B71 | F79 | 1.420387 |
| B71 | B72 | 1.782108 |
| B71 | B76 | 1.781189 |
| B71 | B75 | 1.782231 |
| B72 | B77 | 1.781354 |
| B72 | F81 | 1.419972 |
| B72 | B74 | 1.781185 |
| B72 | B75 | 1.782465 |
| B73 | F86 | 1.378560 |
| B73 | B78 | 1.796368 |
| B73 | B92 | 1.796561 |
| B73 | B76 | 1.789276 |
| B73 | B91 | 1.792196 |
| B74 | B91 | 1.796180 |
| B74 | B75 | 1.781428 |
| B74 | F90 | 1.382139 |
| B74 | B78 | 1.789302 |
| B75 | B91 | 1.775281 |
| B75 | B76 | 1.781462 |
| B75 | F80 | 1.419545 |
| B76 | F84 | 1.382102 |
| B76 | B91 | 1.796160 |
| B77 | F82 | 1.382072 |
| B77 | B92 | 1.789306 |
| B78 | F85 | 1.378568 |
| B78 | B92 | 1.796516 |
| B78 | B91 | 1.792244 |
| F87 | B91 | 1.379662 |
| F88 | B92 | 1.378504 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3581.58047466967946 | Eh |
| Nuclear Repulsion | 7963.85985613112462 | Eh |
| Electronic Energy | -11545.44039613218956 | Eh |
| One Electron Energy | -20884.13268507272005 | Eh |
| Two Electron Energy | 9338.69228894053049 | Eh |
| Potential Energy | -7149.63404268246632 | Eh |
| Kinetic Energy | 3568.05356801278685 | Eh |
| Virial Ratio | 2.00379111647262 | |
| Dispersion correction | -0.269952056 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3581.58047467 | Eh |
| Final Single Point Energy | -3581.85042673 | |
| Nuclear Repulsion | 7963.85985613 | Eh |
| Zero point vibrational energy | 0.61693899 | Eh |
| Dispersion correction | -0.269952056 | Eh |
| Total enthalpy | -3581.17308656 | Eh |
| Final Gibbs free energy | -3581.31804147 | Eh |
Report data
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