GENERAL INFO
| Title: | /n_11 neutral_cluster |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330789 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C11H28B12F12N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H2 | 1.091185 |
| C1 | H3 | 1.088694 |
| C1 | C4 | 1.518688 |
| C1 | N62 | 1.502974 |
| C4 | H6 | 1.095557 |
| C4 | H5 | 1.090671 |
| C4 | C7 | 1.533919 |
| C7 | H8 | 1.094261 |
| C7 | H9 | 1.095391 |
| C7 | C10 | 1.531267 |
| C10 | H11 | 1.095495 |
| C10 | C13 | 1.543757 |
| C10 | H12 | 1.092410 |
| C13 | H15 | 1.093282 |
| C13 | H14 | 1.094248 |
| C13 | C16 | 1.526618 |
| C16 | H18 | 1.096560 |
| C16 | H17 | 1.095669 |
| C16 | C19 | 1.526924 |
| C19 | C22 | 1.524883 |
| C19 | H21 | 1.094835 |
| C19 | H20 | 1.096419 |
| C22 | C25 | 1.531431 |
| C22 | H23 | 1.093798 |
| C22 | H24 | 1.096146 |
| C25 | H26 | 1.092281 |
| C25 | C28 | 1.539953 |
| C25 | H27 | 1.096484 |
| C28 | H30 | 1.092031 |
| C28 | C31 | 1.524053 |
| C28 | H29 | 1.094878 |
| C31 | N37 | 1.489799 |
| C31 | H33 | 1.090525 |
| C31 | H32 | 1.089891 |
| H34 | N37 | 1.031883 |
| H35 | N37 | 1.028625 |
| H36 | N37 | 1.020038 |
| B38 | B61 | 1.786248 |
| B38 | B41 | 1.791854 |
| B38 | F58 | 1.371822 |
| B38 | B43 | 1.796333 |
| B38 | B46 | 1.806208 |
| B38 | B47 | 1.787754 |
| B39 | B61 | 1.783786 |
| B39 | B40 | 1.793399 |
| B39 | B45 | 1.778963 |
| B39 | B46 | 1.800735 |
| B39 | F52 | 1.373564 |
| B39 | B42 | 1.791135 |
| B40 | F48 | 1.376617 |
| B40 | B45 | 1.782950 |
| B40 | B46 | 1.791969 |
| B40 | B41 | 1.801937 |
| B40 | B44 | 1.786184 |
| B41 | B44 | 1.780974 |
| B41 | B43 | 1.802477 |
| B41 | F50 | 1.369913 |
| B41 | B46 | 1.796489 |
| B42 | B61 | 1.778771 |
| B42 | F55 | 1.402521 |
| B42 | B47 | 1.780955 |
| B42 | B60 | 1.784736 |
| B42 | B45 | 1.758480 |
| B43 | B60 | 1.793120 |
| B43 | F59 | 1.372723 |
| B43 | B44 | 1.780991 |
| B43 | B47 | 1.778605 |
| B44 | B60 | 1.777480 |
| B44 | B45 | 1.780055 |
| B44 | F49 | 1.404634 |
| B45 | B60 | 1.778644 |
| B45 | F53 | 1.417171 |
| B46 | B61 | 1.782328 |
| B46 | F51 | 1.369386 |
| B47 | B61 | 1.784637 |
| B47 | F54 | 1.411549 |
| B47 | B60 | 1.768768 |
| F56 | B60 | 1.389871 |
| F57 | B61 | 1.406697 |
| N62 | H63 | 1.016135 |
| N62 | H65 | 1.040004 |
| N62 | H64 | 1.022007 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2044.00819778747655 | Eh |
| Nuclear Repulsion | 4661.24893336212244 | Eh |
| Electronic Energy | -6705.25712125738755 | Eh |
| One Electron Energy | -12106.11143779571648 | Eh |
| Two Electron Energy | 5400.85431653832893 | Eh |
| Potential Energy | -4080.08621401603568 | Eh |
| Kinetic Energy | 2036.07801622855914 | Eh |
| Virial Ratio | 2.00389483187565 | |
| Dispersion correction | -0.175686068 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.00819779 | Eh |
| Final Single Point Energy | -2044.19093978 | |
| Nuclear Repulsion | 4661.24893336 | Eh |
| Zero point vibrational energy | 0.49719289 | Eh |
| Dispersion correction | -0.175686068 | Eh |
| Total enthalpy | -2043.65477743 | Eh |
| Final Gibbs free energy | -2043.75642785 | Eh |
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