GENERAL INFO
| Title: | /n_7 Singly_charged_proton_sharing |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330811 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C7H19B12F12N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C4 | 1.531192 |
| C1 | H3 | 1.094060 |
| C1 | H2 | 1.093725 |
| C1 | C16 | 1.525177 |
| C4 | C7 | 1.526566 |
| C4 | H5 | 1.094064 |
| C4 | H6 | 1.092323 |
| C7 | H9 | 1.093288 |
| C7 | C10 | 1.529182 |
| C7 | H8 | 1.096268 |
| C10 | H12 | 1.095583 |
| C10 | H11 | 1.095732 |
| C10 | C13 | 1.533229 |
| C13 | H14 | 1.094177 |
| C13 | C19 | 1.530894 |
| C13 | H15 | 1.093596 |
| C16 | N22 | 1.480708 |
| C16 | H18 | 1.090019 |
| C16 | H17 | 1.090188 |
| C19 | H21 | 1.095606 |
| C19 | H20 | 1.095297 |
| C19 | N25 | 1.470869 |
| N22 | H24 | 1.023323 |
| N22 | H28 | 1.059484 |
| N22 | H23 | 1.019374 |
| N25 | H26 | 1.017144 |
| N25 | H27 | 1.015067 |
| B29 | B52 | 1.798404 |
| B29 | B34 | 1.787479 |
| B29 | B38 | 1.790714 |
| B29 | F49 | 1.378630 |
| B29 | B37 | 1.794393 |
| B29 | B32 | 1.797694 |
| B30 | B52 | 1.791723 |
| B30 | F43 | 1.381066 |
| B30 | B33 | 1.793877 |
| B30 | B36 | 1.771334 |
| B30 | B37 | 1.791461 |
| B30 | B31 | 1.799508 |
| B31 | B32 | 1.793205 |
| B31 | F39 | 1.382404 |
| B31 | B35 | 1.785553 |
| B31 | B37 | 1.788084 |
| B31 | B36 | 1.775470 |
| B32 | B34 | 1.793057 |
| B32 | B35 | 1.781648 |
| B32 | F41 | 1.379481 |
| B32 | B37 | 1.797607 |
| B33 | B52 | 1.789318 |
| B33 | F46 | 1.392960 |
| B33 | B51 | 1.774815 |
| B33 | B36 | 1.777878 |
| B33 | B38 | 1.794657 |
| B34 | B38 | 1.798911 |
| B34 | B35 | 1.785839 |
| B34 | B51 | 1.774442 |
| B34 | F50 | 1.382433 |
| B35 | F40 | 1.407026 |
| B35 | B51 | 1.775114 |
| B35 | B36 | 1.777261 |
| B36 | B51 | 1.782443 |
| B36 | F44 | 1.413629 |
| B37 | B52 | 1.797956 |
| B37 | F42 | 1.378613 |
| B38 | B52 | 1.791402 |
| B38 | F45 | 1.381092 |
| B38 | B51 | 1.770176 |
| F47 | B51 | 1.417131 |
| F48 | B52 | 1.378988 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1886.13942121692799 | Eh |
| Nuclear Repulsion | 3797.37408978303256 | Eh |
| Electronic Energy | -5683.51352160728402 | Eh |
| One Electron Energy | -10197.52641520750876 | Eh |
| Two Electron Energy | 4514.01289360022474 | Eh |
| Potential Energy | -3765.14667656760321 | Eh |
| Kinetic Energy | 1879.00725535067545 | Eh |
| Virial Ratio | 2.00379570959396 | |
| Dispersion correction | -0.150805293 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1886.13942122 | Eh |
| Final Single Point Energy | -1886.29035649 | |
| Nuclear Repulsion | 3797.37408978 | Eh |
| Zero point vibrational energy | 0.36716265 | Eh |
| Dispersion correction | -0.150805293 | Eh |
| Total enthalpy | -1885.88973293 | Eh |
| Final Gibbs free energy | -1885.98062867 | Eh |
Report data
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