GENERAL INFO
| Title: | /n_9 Singly_charged_monodentate |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330803 |
| 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 |
|---|---|---|
| C1 | H2 | 1.094780 |
| C1 | H3 | 1.094776 |
| C1 | C4 | 1.528008 |
| C1 | N56 | 1.462768 |
| C4 | H5 | 1.096560 |
| C4 | H6 | 1.096556 |
| C4 | C7 | 1.525939 |
| C7 | C10 | 1.525886 |
| C7 | H9 | 1.096523 |
| C7 | H8 | 1.096526 |
| C10 | H12 | 1.095839 |
| C10 | H11 | 1.095856 |
| C10 | C13 | 1.525819 |
| C13 | H14 | 1.096595 |
| C13 | C16 | 1.525414 |
| C13 | H15 | 1.096595 |
| C16 | H18 | 1.095209 |
| C16 | C19 | 1.525984 |
| C16 | H17 | 1.095231 |
| C19 | H20 | 1.096490 |
| C19 | C22 | 1.525011 |
| C19 | H21 | 1.096496 |
| C22 | H23 | 1.093971 |
| C22 | H24 | 1.093935 |
| C22 | C25 | 1.521495 |
| C25 | H27 | 1.091368 |
| C25 | N31 | 1.484360 |
| C25 | H26 | 1.091350 |
| H28 | N31 | 1.037443 |
| H29 | N31 | 1.016445 |
| H30 | N31 | 1.036981 |
| B32 | B55 | 1.783879 |
| B32 | B40 | 1.794625 |
| B32 | F52 | 1.381956 |
| B32 | B37 | 1.799015 |
| B32 | B35 | 1.788009 |
| B32 | B41 | 1.776508 |
| B33 | B39 | 1.799010 |
| B33 | B34 | 1.788184 |
| B33 | B36 | 1.776543 |
| B33 | F46 | 1.381905 |
| B33 | B55 | 1.783825 |
| B33 | B40 | 1.794632 |
| B34 | B38 | 1.797563 |
| B34 | B39 | 1.792250 |
| B34 | F42 | 1.377962 |
| B34 | B35 | 1.795383 |
| B34 | B40 | 1.795031 |
| B35 | B38 | 1.797571 |
| B35 | B37 | 1.792394 |
| B35 | F44 | 1.377949 |
| B35 | B40 | 1.795061 |
| B36 | B54 | 1.779205 |
| B36 | B39 | 1.770178 |
| B36 | B41 | 1.778087 |
| B36 | F49 | 1.424619 |
| B36 | B55 | 1.779617 |
| B37 | B38 | 1.792142 |
| B37 | F53 | 1.379569 |
| B37 | B41 | 1.770119 |
| B37 | B54 | 1.797531 |
| B38 | B39 | 1.792075 |
| B38 | B54 | 1.789497 |
| B38 | F43 | 1.378154 |
| B39 | F47 | 1.379601 |
| B39 | B54 | 1.797534 |
| B40 | B55 | 1.778120 |
| B40 | F45 | 1.379157 |
| B41 | B54 | 1.778821 |
| B41 | B55 | 1.779856 |
| B41 | F48 | 1.424953 |
| F50 | B54 | 1.383517 |
| F51 | B55 | 1.409125 |
| N56 | H58 | 1.012869 |
| N56 | H57 | 1.012871 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1964.82503992545981 | Eh |
| Nuclear Repulsion | 3813.38000746190164 | Eh |
| Electronic Energy | -5778.20504783897832 | Eh |
| One Electron Energy | -10332.54751821339596 | Eh |
| Two Electron Energy | 4554.34247037441764 | Eh |
| Potential Energy | -3922.08632619934815 | Eh |
| Kinetic Energy | 1957.26128627388835 | Eh |
| Virial Ratio | 2.00386445780367 | |
| Dispersion correction | -0.151982991 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.82503993 | Eh |
| Final Single Point Energy | -1964.97713118 | |
| Nuclear Repulsion | 3813.38000746 | Eh |
| Zero point vibrational energy | 0.42228786 | Eh |
| Dispersion correction | -0.151982991 | Eh |
| Total enthalpy | -1964.51744268 | Eh |
| Final Gibbs free energy | -1964.61830433 | Eh |
Report data
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