GENERAL INFO
| Title: | /n_12 Singly_charged_proton_sharing |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330786 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C12H29B12F12N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F21 | 1.379474 |
| B1 | B9 | 1.798108 |
| B1 | B24 | 1.792559 |
| B1 | B10 | 1.782528 |
| B1 | B6 | 1.793221 |
| B1 | B4 | 1.797937 |
| B2 | B5 | 1.768016 |
| B2 | F15 | 1.380852 |
| B2 | B3 | 1.791252 |
| B2 | B8 | 1.795301 |
| B2 | B24 | 1.801063 |
| B2 | B9 | 1.789853 |
| B3 | B4 | 1.798615 |
| B3 | F11 | 1.379004 |
| B3 | B8 | 1.788462 |
| B3 | B7 | 1.792351 |
| B3 | B9 | 1.799618 |
| B4 | B7 | 1.791115 |
| B4 | F13 | 1.378620 |
| B4 | B9 | 1.793959 |
| B4 | B6 | 1.788074 |
| B5 | B24 | 1.772244 |
| B5 | F18 | 1.421986 |
| B5 | B10 | 1.774790 |
| B5 | B8 | 1.772284 |
| B5 | B23 | 1.782144 |
| B6 | F22 | 1.382157 |
| B6 | B10 | 1.785840 |
| B6 | B23 | 1.775006 |
| B6 | B7 | 1.799811 |
| B7 | B23 | 1.772541 |
| B7 | F12 | 1.380887 |
| B7 | B8 | 1.792815 |
| B8 | F16 | 1.394071 |
| B8 | B23 | 1.778222 |
| B9 | F14 | 1.378685 |
| B9 | B24 | 1.788303 |
| B10 | F17 | 1.406229 |
| B10 | B24 | 1.787808 |
| B10 | B23 | 1.777942 |
| F19 | B23 | 1.408991 |
| F20 | B24 | 1.382441 |
| N25 | H27 | 1.030299 |
| N25 | C28 | 1.479145 |
| N25 | H26 | 1.018825 |
| N25 | H67 | 1.054585 |
| C28 | H30 | 1.091081 |
| C28 | C31 | 1.520571 |
| C28 | H29 | 1.091420 |
| C31 | H33 | 1.094202 |
| C31 | C34 | 1.528523 |
| C31 | H32 | 1.094852 |
| C34 | H35 | 1.093860 |
| C34 | H36 | 1.096556 |
| C34 | C37 | 1.532268 |
| C37 | C40 | 1.531841 |
| C37 | H39 | 1.093557 |
| C37 | H38 | 1.095545 |
| C40 | C43 | 1.530465 |
| C40 | H41 | 1.089770 |
| C40 | H42 | 1.095647 |
| C43 | H45 | 1.094599 |
| C43 | H44 | 1.096175 |
| C43 | C46 | 1.537299 |
| C46 | H48 | 1.096453 |
| C46 | H47 | 1.093812 |
| C46 | C49 | 1.534370 |
| C49 | H50 | 1.095779 |
| C49 | H51 | 1.096159 |
| C49 | C52 | 1.525600 |
| C52 | H53 | 1.096407 |
| C52 | C55 | 1.526516 |
| C52 | H54 | 1.092944 |
| C55 | H57 | 1.094411 |
| C55 | C58 | 1.531959 |
| C55 | H56 | 1.096119 |
| C58 | H60 | 1.096430 |
| C58 | C61 | 1.525767 |
| C58 | H59 | 1.094500 |
| C61 | H62 | 1.096458 |
| C61 | H63 | 1.094185 |
| C61 | N64 | 1.467129 |
| N64 | H66 | 1.014055 |
| N64 | H65 | 1.016883 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2082.87079366325861 | Eh |
| Nuclear Repulsion | 4587.20874420484233 | Eh |
| Electronic Energy | -6670.07954455210620 | Eh |
| One Electron Energy | -12037.77647411077123 | Eh |
| Two Electron Energy | 5367.69692955866503 | Eh |
| Potential Energy | -4157.62246851247619 | Eh |
| Kinetic Energy | 2074.75167484921758 | Eh |
| Virial Ratio | 2.00391329666700 | |
| Dispersion correction | -0.176175748 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2082.87079366 | Eh |
| Final Single Point Energy | -2083.0470656 | |
| Nuclear Repulsion | 4587.2087442 | Eh |
| Zero point vibrational energy | 0.51086556 | Eh |
| Dispersion correction | -0.176175748 | Eh |
| Total enthalpy | -2082.49608584 | Eh |
| Final Gibbs free energy | -2082.60086721 | Eh |
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