GENERAL INFO
| Title: | /n_9 Singly_charged_bidentate |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330802 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C9H23B12F12N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | B9 | 1.795829 |
| B1 | B10 | 1.778628 |
| B1 | F21 | 1.380753 |
| B1 | B24 | 1.784211 |
| B1 | B4 | 1.791969 |
| B1 | B6 | 1.796575 |
| B2 | B9 | 1.794336 |
| B2 | B3 | 1.788783 |
| B2 | B8 | 1.797656 |
| B2 | F15 | 1.380922 |
| B2 | B24 | 1.786036 |
| B2 | B5 | 1.776148 |
| B3 | B9 | 1.796226 |
| B3 | B4 | 1.796981 |
| B3 | F11 | 1.376890 |
| B3 | B7 | 1.795267 |
| B3 | B8 | 1.793082 |
| B4 | B9 | 1.796248 |
| B4 | F13 | 1.376710 |
| B4 | B6 | 1.791060 |
| B4 | B7 | 1.796710 |
| B5 | F18 | 1.419868 |
| B5 | B24 | 1.779367 |
| B5 | B10 | 1.780180 |
| B5 | B8 | 1.770344 |
| B5 | B23 | 1.779213 |
| B6 | F22 | 1.378262 |
| B6 | B23 | 1.792837 |
| B6 | B7 | 1.792516 |
| B6 | B10 | 1.772939 |
| B7 | B8 | 1.789844 |
| B7 | F12 | 1.381279 |
| B7 | B23 | 1.783393 |
| B8 | F16 | 1.381923 |
| B8 | B23 | 1.794151 |
| B9 | B24 | 1.779808 |
| B9 | F14 | 1.378045 |
| B10 | F17 | 1.424130 |
| B10 | B24 | 1.778045 |
| B10 | B23 | 1.771470 |
| F19 | B23 | 1.386948 |
| F20 | B24 | 1.408407 |
| C25 | H26 | 1.090746 |
| C25 | C28 | 1.522673 |
| C25 | H27 | 1.090227 |
| C25 | N55 | 1.494327 |
| C28 | H29 | 1.093684 |
| C28 | H30 | 1.095441 |
| C28 | C31 | 1.530401 |
| C31 | H32 | 1.092352 |
| C31 | H33 | 1.095362 |
| C31 | C34 | 1.528326 |
| C34 | H35 | 1.095333 |
| C34 | H36 | 1.097398 |
| C34 | C37 | 1.525411 |
| C37 | H38 | 1.090731 |
| C37 | H39 | 1.096411 |
| C37 | C40 | 1.530028 |
| C40 | H42 | 1.096408 |
| C40 | H41 | 1.096237 |
| C40 | C43 | 1.532352 |
| C43 | H45 | 1.097090 |
| C43 | H44 | 1.096251 |
| C43 | C46 | 1.528793 |
| C46 | H48 | 1.096741 |
| C46 | C49 | 1.528379 |
| C46 | H47 | 1.090006 |
| C49 | N52 | 1.460879 |
| C49 | H50 | 1.095204 |
| C49 | H51 | 1.097593 |
| N52 | H53 | 1.014419 |
| N52 | H54 | 1.013342 |
| N55 | H57 | 1.017199 |
| N55 | H56 | 1.038031 |
| N55 | H58 | 1.032032 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1964.82531969891056 | Eh |
| Nuclear Repulsion | 4210.33316070344972 | Eh |
| Electronic Energy | -6175.15848565875513 | Eh |
| One Electron Energy | -11128.11805808837016 | Eh |
| Two Electron Energy | 4952.95957242961504 | Eh |
| Potential Energy | -3922.10084251536409 | Eh |
| Kinetic Energy | 1957.27552281645376 | Eh |
| Virial Ratio | 2.00385729898241 | |
| Dispersion correction | -0.159280811 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.8253197 | Eh |
| Final Single Point Energy | -1964.98439701 | |
| Nuclear Repulsion | 4210.3331607 | Eh |
| Zero point vibrational energy | 0.42319126 | Eh |
| Dispersion correction | -0.159280811 | Eh |
| Total enthalpy | -1964.52427139 | Eh |
| Final Gibbs free energy | -1964.62222841 | Eh |
Report data
This HTML file
