GENERAL INFO
| Title: | /n_5 Singly_charged_monodentate |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330823 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C5H15B12F12N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H2 | 1.094724 |
| C1 | C4 | 1.528542 |
| C1 | H3 | 1.094722 |
| C1 | N44 | 1.461009 |
| C4 | H6 | 1.095944 |
| C4 | H5 | 1.095943 |
| C4 | C7 | 1.526024 |
| C7 | C10 | 1.525570 |
| C7 | H8 | 1.096023 |
| C7 | H9 | 1.096021 |
| C10 | C13 | 1.520474 |
| C10 | H11 | 1.094734 |
| C10 | H12 | 1.094738 |
| C13 | H15 | 1.091109 |
| C13 | N19 | 1.478678 |
| C13 | H14 | 1.091110 |
| H16 | N19 | 1.034539 |
| H17 | N19 | 1.029631 |
| H18 | N19 | 1.034532 |
| B20 | B23 | 1.789025 |
| B20 | F40 | 1.381814 |
| B20 | B43 | 1.781226 |
| B20 | B28 | 1.796171 |
| B20 | B25 | 1.796673 |
| B20 | B29 | 1.779426 |
| B21 | B28 | 1.796160 |
| B21 | F34 | 1.381816 |
| B21 | B22 | 1.789022 |
| B21 | B43 | 1.781235 |
| B21 | B27 | 1.796672 |
| B21 | B24 | 1.779423 |
| B22 | B23 | 1.796316 |
| B22 | B28 | 1.791898 |
| B22 | F30 | 1.377787 |
| B22 | B27 | 1.792084 |
| B22 | B26 | 1.796637 |
| B23 | B25 | 1.792088 |
| B23 | B26 | 1.796635 |
| B23 | F32 | 1.377791 |
| B23 | B28 | 1.791900 |
| B24 | F37 | 1.421862 |
| B24 | B27 | 1.773482 |
| B24 | B42 | 1.780231 |
| B24 | B29 | 1.781969 |
| B24 | B43 | 1.782413 |
| B25 | B42 | 1.795986 |
| B25 | F41 | 1.379211 |
| B25 | B29 | 1.773476 |
| B25 | B26 | 1.791782 |
| B26 | B27 | 1.791783 |
| B26 | F31 | 1.377873 |
| B26 | B42 | 1.788854 |
| B27 | F35 | 1.379212 |
| B27 | B42 | 1.795983 |
| B28 | F33 | 1.378965 |
| B28 | B43 | 1.775404 |
| B29 | B42 | 1.780241 |
| B29 | F36 | 1.421866 |
| B29 | B43 | 1.782419 |
| F38 | B42 | 1.382316 |
| F39 | B43 | 1.418763 |
| N44 | H45 | 1.012749 |
| N44 | H46 | 1.012752 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1807.43579376000912 | Eh |
| Nuclear Repulsion | 3254.97775942786348 | Eh |
| Electronic Energy | -5062.41354576006052 | Eh |
| One Electron Energy | -9006.76452718023029 | Eh |
| Two Electron Energy | 3944.35098142017023 | Eh |
| Potential Energy | -3608.15663954575257 | Eh |
| Kinetic Energy | 1800.72084578574345 | Eh |
| Virial Ratio | 2.00372903328685 | |
| Dispersion correction | -0.131681071 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1807.43579376 | Eh |
| Final Single Point Energy | -1807.56746996 | |
| Nuclear Repulsion | 3254.97775943 | Eh |
| Zero point vibrational energy | 0.30735311 | Eh |
| Dispersion correction | -0.131681071 | Eh |
| Total enthalpy | -1807.228213 | Eh |
| Final Gibbs free energy | -1807.31739687 | Eh |
Report data
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