GENERAL INFO
| Title: | /n_9 Singly_charged_proton_sharing |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330801 |
| 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 | B24 | 1.778565 |
| B1 | B9 | 1.780703 |
| B1 | B4 | 1.774278 |
| B1 | F21 | 1.417662 |
| B1 | B10 | 1.780045 |
| B1 | B6 | 1.782437 |
| B2 | F15 | 1.381447 |
| B2 | B5 | 1.793502 |
| B2 | B3 | 1.792256 |
| B2 | B8 | 1.793467 |
| B2 | B24 | 1.775527 |
| B2 | B9 | 1.795105 |
| B3 | F11 | 1.378932 |
| B3 | B8 | 1.796250 |
| B3 | B9 | 1.789007 |
| B3 | B4 | 1.793013 |
| B3 | B7 | 1.796461 |
| B4 | B9 | 1.796740 |
| B4 | F13 | 1.380034 |
| B4 | B7 | 1.792703 |
| B4 | B6 | 1.797113 |
| B5 | F18 | 1.384708 |
| B5 | B8 | 1.786770 |
| B5 | B24 | 1.780647 |
| B5 | B23 | 1.795992 |
| B5 | B10 | 1.777650 |
| B6 | F22 | 1.382887 |
| B6 | B23 | 1.798260 |
| B6 | B7 | 1.789658 |
| B6 | B10 | 1.778269 |
| B7 | B23 | 1.792263 |
| B7 | F12 | 1.378941 |
| B7 | B8 | 1.796788 |
| B8 | F16 | 1.379050 |
| B8 | B23 | 1.793436 |
| B9 | B24 | 1.779999 |
| B9 | F14 | 1.383110 |
| B10 | B23 | 1.772096 |
| B10 | F17 | 1.421082 |
| B10 | B24 | 1.776883 |
| F19 | B23 | 1.380258 |
| F20 | B24 | 1.408048 |
| C25 | C43 | 1.525600 |
| C25 | H26 | 1.088102 |
| C25 | H27 | 1.096649 |
| C25 | C28 | 1.530050 |
| C28 | C31 | 1.537653 |
| C28 | H30 | 1.094061 |
| C28 | H29 | 1.096070 |
| C31 | H33 | 1.096649 |
| C31 | C34 | 1.537564 |
| C31 | H32 | 1.093254 |
| C34 | H36 | 1.095090 |
| C34 | H35 | 1.094723 |
| C34 | C37 | 1.527854 |
| C37 | H39 | 1.096816 |
| C37 | H38 | 1.091161 |
| C37 | N40 | 1.472814 |
| N40 | H42 | 1.012436 |
| N40 | H41 | 1.010487 |
| C43 | H44 | 1.094590 |
| C43 | H45 | 1.095051 |
| C43 | C46 | 1.536836 |
| C46 | H47 | 1.094611 |
| C46 | H48 | 1.094142 |
| C46 | C49 | 1.534526 |
| C49 | H51 | 1.092481 |
| C49 | H50 | 1.092677 |
| C49 | C52 | 1.526993 |
| C52 | H53 | 1.088963 |
| C52 | N55 | 1.481064 |
| C52 | H54 | 1.090151 |
| N55 | H56 | 1.033253 |
| N55 | H57 | 1.029042 |
| N55 | H58 | 1.044372 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1964.82426002833768 | Eh |
| Nuclear Repulsion | 4074.54220163377522 | Eh |
| Electronic Energy | -6039.36646116686825 | Eh |
| One Electron Energy | -10855.92201189688240 | Eh |
| Two Electron Energy | 4816.55555073001415 | Eh |
| Potential Energy | -3922.08984729141685 | Eh |
| Kinetic Energy | 1957.26558726307940 | Eh |
| Virial Ratio | 2.00386185340122 | |
| Dispersion correction | -0.160486262 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.82426003 | Eh |
| Final Single Point Energy | -1964.98475908 | |
| Nuclear Repulsion | 4074.54220163 | Eh |
| Zero point vibrational energy | 0.42508323 | Eh |
| Dispersion correction | -0.160486262 | Eh |
| Total enthalpy | -1964.5237585 | Eh |
| Final Gibbs free energy | -1964.62021919 | Eh |
Report data
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