GENERAL INFO
| Title: | /n_9 neutral_cluster |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330799 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C9H24B12F12N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H2 | 1.090705 |
| C1 | C4 | 1.520678 |
| C1 | H3 | 1.090268 |
| C1 | N56 | 1.499776 |
| C4 | H5 | 1.093231 |
| C4 | H6 | 1.090286 |
| C4 | C7 | 1.525514 |
| C7 | H8 | 1.095153 |
| C7 | H9 | 1.095013 |
| C7 | C10 | 1.533949 |
| C10 | H12 | 1.095763 |
| C10 | C13 | 1.528766 |
| C10 | H11 | 1.094411 |
| C13 | H15 | 1.095589 |
| C13 | C16 | 1.527384 |
| C13 | H14 | 1.092500 |
| C16 | C19 | 1.532871 |
| C16 | H18 | 1.096409 |
| C16 | H17 | 1.093730 |
| C19 | H20 | 1.095700 |
| C19 | H21 | 1.094423 |
| C19 | C22 | 1.531446 |
| C22 | C25 | 1.525021 |
| C22 | H24 | 1.094113 |
| C22 | H23 | 1.092634 |
| C25 | H26 | 1.090789 |
| C25 | N31 | 1.494403 |
| C25 | H27 | 1.089477 |
| H28 | N31 | 1.035466 |
| H29 | N31 | 1.017517 |
| H30 | N31 | 1.025706 |
| B32 | B41 | 1.784139 |
| B32 | B35 | 1.797245 |
| B32 | B37 | 1.794309 |
| B32 | F52 | 1.371738 |
| B32 | B40 | 1.802412 |
| B32 | B55 | 1.790015 |
| B33 | B34 | 1.798412 |
| B33 | B40 | 1.799190 |
| B33 | B39 | 1.776422 |
| B33 | B55 | 1.785009 |
| B33 | F46 | 1.373673 |
| B33 | B36 | 1.788765 |
| B34 | B35 | 1.801607 |
| B34 | F42 | 1.371602 |
| B34 | B39 | 1.781649 |
| B34 | B40 | 1.793612 |
| B34 | B38 | 1.790638 |
| B35 | B40 | 1.803281 |
| B35 | B37 | 1.798920 |
| B35 | F44 | 1.368629 |
| B35 | B38 | 1.787003 |
| B36 | B41 | 1.782473 |
| B36 | F49 | 1.409899 |
| B36 | B55 | 1.778212 |
| B36 | B39 | 1.759192 |
| B36 | B54 | 1.775458 |
| B37 | B41 | 1.781638 |
| B37 | F53 | 1.372906 |
| B37 | B54 | 1.785645 |
| B37 | B38 | 1.788683 |
| B38 | F43 | 1.397331 |
| B38 | B54 | 1.774389 |
| B38 | B39 | 1.777703 |
| B39 | B54 | 1.785661 |
| B39 | F47 | 1.414609 |
| B40 | F45 | 1.368926 |
| B40 | B55 | 1.785043 |
| B41 | B54 | 1.759850 |
| B41 | F48 | 1.414248 |
| B41 | B55 | 1.780003 |
| F50 | B54 | 1.405478 |
| F51 | B55 | 1.398776 |
| N56 | H58 | 1.016467 |
| N56 | H59 | 1.025660 |
| N56 | H57 | 1.034957 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1965.32222220493941 | Eh |
| Nuclear Repulsion | 4286.94153167042168 | Eh |
| Electronic Energy | -6252.26375957971959 | Eh |
| One Electron Energy | -11253.40980154526733 | Eh |
| Two Electron Energy | 5001.14604196554774 | Eh |
| Potential Energy | -3923.04346512195934 | Eh |
| Kinetic Energy | 1957.72124291702016 | Eh |
| Virial Ratio | 2.00388256464776 | |
| Dispersion correction | -0.164352408 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1965.3222222 | Eh |
| Final Single Point Energy | -1965.48767961 | |
| Nuclear Repulsion | 4286.94153167 | Eh |
| Zero point vibrational energy | 0.43997789 | Eh |
| Dispersion correction | -0.164352408 | Eh |
| Total enthalpy | -1965.01156515 | Eh |
| Final Gibbs free energy | -1965.10712929 | Eh |
Report data
This HTML file
