GENERAL INFO
| Title: | /n_3 Singly_charged_monodentate |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330833 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C3H11B12F12N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C4 | 1.529250 |
| C1 | H2 | 1.095223 |
| C1 | N38 | 1.457967 |
| C1 | H3 | 1.095228 |
| C4 | H5 | 1.093485 |
| C4 | H6 | 1.093495 |
| C4 | C7 | 1.522338 |
| C7 | H9 | 1.091506 |
| C7 | N13 | 1.486620 |
| C7 | H8 | 1.091510 |
| H10 | N13 | 1.036583 |
| H11 | N13 | 1.015551 |
| H12 | N13 | 1.036548 |
| B14 | B23 | 1.775447 |
| B14 | F34 | 1.381768 |
| B14 | B37 | 1.784310 |
| B14 | B17 | 1.787575 |
| B14 | B22 | 1.794115 |
| B14 | B19 | 1.800004 |
| B15 | B16 | 1.787633 |
| B15 | B18 | 1.775417 |
| B15 | F28 | 1.381765 |
| B15 | B37 | 1.784275 |
| B15 | B22 | 1.794097 |
| B15 | B21 | 1.800014 |
| B16 | B20 | 1.798253 |
| B16 | B21 | 1.792347 |
| B16 | F24 | 1.377780 |
| B16 | B17 | 1.794714 |
| B16 | B22 | 1.796473 |
| B17 | B22 | 1.796482 |
| B17 | B20 | 1.798282 |
| B17 | B19 | 1.792386 |
| B17 | F26 | 1.377778 |
| B18 | B23 | 1.777943 |
| B18 | B37 | 1.778523 |
| B18 | B36 | 1.778022 |
| B18 | B21 | 1.768706 |
| B18 | F31 | 1.424917 |
| B19 | B23 | 1.768763 |
| B19 | B20 | 1.791598 |
| B19 | F35 | 1.379580 |
| B19 | B36 | 1.798047 |
| B20 | B21 | 1.791576 |
| B20 | B36 | 1.790483 |
| B20 | F25 | 1.378076 |
| B21 | F29 | 1.379584 |
| B21 | B36 | 1.798054 |
| B22 | B37 | 1.779181 |
| B22 | F27 | 1.378862 |
| B23 | F30 | 1.424896 |
| B23 | B37 | 1.778580 |
| B23 | B36 | 1.777996 |
| F32 | B36 | 1.384732 |
| F33 | B37 | 1.408229 |
| N38 | H40 | 1.012890 |
| N38 | H39 | 1.012893 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1728.73983021201434 | Eh |
| Nuclear Repulsion | 2996.99702227681337 | Eh |
| Electronic Energy | -4725.73686880004334 | Eh |
| One Electron Energy | -8386.54312320659483 | Eh |
| Two Electron Energy | 3660.80625440655149 | Eh |
| Potential Energy | -3451.23249072333783 | Eh |
| Kinetic Energy | 1722.49266051132327 | Eh |
| Virial Ratio | 2.00362681934380 | |
| Dispersion correction | -0.123112853 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1728.73983021 | Eh |
| Final Single Point Energy | -1728.8631785 | |
| Nuclear Repulsion | 2996.99702228 | Eh |
| Zero point vibrational energy | 0.2502238 | Eh |
| Dispersion correction | -0.123112853 | Eh |
| Total enthalpy | -1728.58375313 | Eh |
| Final Gibbs free energy | -1728.66662659 | Eh |
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