GENERAL INFO
| Title: | /n_5 Doubly_charged |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330820 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C5H16B24F24N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N68 | 1.479429 |
| C1 | H3 | 1.091078 |
| C1 | H2 | 1.091096 |
| C1 | C4 | 1.521065 |
| C4 | C7 | 1.527058 |
| C4 | H6 | 1.094297 |
| C4 | H5 | 1.094703 |
| C7 | C10 | 1.526990 |
| C7 | H9 | 1.095660 |
| C7 | H8 | 1.095532 |
| C10 | H11 | 1.094386 |
| C10 | C13 | 1.521300 |
| C10 | H12 | 1.094573 |
| C13 | N19 | 1.478926 |
| C13 | H14 | 1.091019 |
| C13 | H15 | 1.091163 |
| H16 | N19 | 1.035772 |
| H17 | N19 | 1.038678 |
| H18 | N19 | 1.023607 |
| B20 | B28 | 1.797021 |
| B20 | B23 | 1.788726 |
| B20 | F40 | 1.382327 |
| B20 | B29 | 1.781151 |
| B20 | B25 | 1.796415 |
| B20 | B43 | 1.779820 |
| B21 | B28 | 1.797657 |
| B21 | B27 | 1.795302 |
| B21 | B24 | 1.783374 |
| B21 | B22 | 1.788372 |
| B21 | F34 | 1.381914 |
| B21 | B43 | 1.778379 |
| B22 | B28 | 1.791907 |
| B22 | B27 | 1.793441 |
| B22 | F30 | 1.378578 |
| B22 | B23 | 1.796533 |
| B22 | B26 | 1.795524 |
| B23 | B28 | 1.791826 |
| B23 | B25 | 1.792295 |
| B23 | B26 | 1.796425 |
| B23 | F32 | 1.378675 |
| B24 | B27 | 1.777015 |
| B24 | F37 | 1.413409 |
| B24 | B43 | 1.781352 |
| B24 | B42 | 1.782858 |
| B24 | B29 | 1.782120 |
| B25 | F41 | 1.379268 |
| B25 | B26 | 1.792063 |
| B25 | B29 | 1.773315 |
| B25 | B42 | 1.797907 |
| B26 | F31 | 1.378316 |
| B26 | B42 | 1.788989 |
| B26 | B27 | 1.793308 |
| B27 | F35 | 1.379001 |
| B27 | B42 | 1.795791 |
| B28 | F33 | 1.379749 |
| B28 | B43 | 1.772226 |
| B29 | F36 | 1.422610 |
| B29 | B42 | 1.779344 |
| B29 | B43 | 1.779171 |
| F38 | B42 | 1.381147 |
| F39 | B43 | 1.424401 |
| B44 | B49 | 1.797329 |
| B44 | B53 | 1.788746 |
| B44 | F64 | 1.382377 |
| B44 | B67 | 1.796944 |
| B44 | B52 | 1.780935 |
| B44 | B47 | 1.779425 |
| B45 | F58 | 1.381220 |
| B45 | B52 | 1.778861 |
| B45 | B67 | 1.798123 |
| B45 | B48 | 1.788823 |
| B45 | B46 | 1.783281 |
| B45 | B51 | 1.795636 |
| B46 | B50 | 1.783575 |
| B46 | F54 | 1.411775 |
| B46 | B51 | 1.777532 |
| B46 | B47 | 1.781110 |
| B46 | B52 | 1.781507 |
| B47 | B49 | 1.771417 |
| B47 | F56 | 1.424788 |
| B47 | B50 | 1.777865 |
| B47 | B52 | 1.778765 |
| B48 | B53 | 1.796638 |
| B48 | B67 | 1.792335 |
| B48 | F61 | 1.378352 |
| B48 | B51 | 1.793518 |
| B48 | B66 | 1.795351 |
| B49 | B53 | 1.791865 |
| B49 | F65 | 1.379830 |
| B49 | B50 | 1.798007 |
| B49 | B66 | 1.791983 |
| B50 | B51 | 1.795193 |
| B50 | B66 | 1.788248 |
| B50 | F55 | 1.381968 |
| B51 | B66 | 1.793616 |
| B51 | F59 | 1.379133 |
| B52 | F57 | 1.423330 |
| B52 | B67 | 1.772855 |
| B53 | B67 | 1.792238 |
| B53 | F60 | 1.378754 |
| B53 | B66 | 1.796710 |
| F62 | B66 | 1.378648 |
| F63 | B67 | 1.379270 |
| N68 | H71 | 1.021296 |
| N68 | H70 | 1.039225 |
| N68 | H69 | 1.036880 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3306.12656742780018 | Eh |
| Nuclear Repulsion | 7232.08999975223196 | Eh |
| Electronic Energy | -10538.21658225343526 | Eh |
| One Electron Energy | -19057.93042863598748 | Eh |
| Two Electron Energy | 8519.71384638255222 | Eh |
| Potential Energy | -6600.32560611713598 | Eh |
| Kinetic Energy | 3294.19903868933625 | Eh |
| Virial Ratio | 2.00362076747591 | |
| Dispersion correction | -0.235621602 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3306.12656743 | Eh |
| Final Single Point Energy | -3306.36409358 | |
| Nuclear Repulsion | 7232.08999975 | Eh |
| Zero point vibrational energy | 0.41649034 | Eh |
| Dispersion correction | -0.235621602 | Eh |
| Total enthalpy | -3305.89400557 | Eh |
| Final Gibbs free energy | -3306.02647456 | Eh |
Report data
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