GENERAL INFO
| Title: | /n_3 Singly_charged_proton_sharing |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330831 |
| 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 |
|---|---|---|
| B1 | B24 | 1.791047 |
| B1 | B9 | 1.791978 |
| B1 | F21 | 1.379295 |
| B1 | B4 | 1.798863 |
| B1 | B6 | 1.800142 |
| B1 | B10 | 1.789850 |
| B2 | B8 | 1.775782 |
| B2 | B24 | 1.778804 |
| B2 | B9 | 1.773181 |
| B2 | B3 | 1.778012 |
| B2 | F15 | 1.404500 |
| B2 | B5 | 1.788785 |
| B3 | B8 | 1.782217 |
| B3 | B9 | 1.800258 |
| B3 | F11 | 1.382237 |
| B3 | B4 | 1.787668 |
| B3 | B7 | 1.794603 |
| B4 | B9 | 1.792240 |
| B4 | F13 | 1.379009 |
| B4 | B6 | 1.794468 |
| B4 | B7 | 1.797905 |
| B5 | B8 | 1.769734 |
| B5 | B23 | 1.775752 |
| B5 | B10 | 1.770657 |
| B5 | F18 | 1.408215 |
| B5 | B24 | 1.772475 |
| B6 | B23 | 1.786862 |
| B6 | F22 | 1.379037 |
| B6 | B10 | 1.790204 |
| B6 | B7 | 1.798705 |
| B7 | B8 | 1.779845 |
| B7 | B23 | 1.792998 |
| B7 | F12 | 1.379848 |
| B8 | B23 | 1.782912 |
| B8 | F16 | 1.420043 |
| B9 | B24 | 1.793990 |
| B9 | F14 | 1.380775 |
| B10 | B23 | 1.797824 |
| B10 | F17 | 1.381823 |
| B10 | B24 | 1.794861 |
| F19 | B23 | 1.383106 |
| F20 | B24 | 1.395544 |
| C25 | C26 | 1.526548 |
| C25 | H32 | 1.090697 |
| C25 | H31 | 1.088040 |
| C25 | N38 | 1.491554 |
| C26 | H33 | 1.093359 |
| C26 | C27 | 1.534114 |
| C26 | H34 | 1.096753 |
| C27 | H36 | 1.095708 |
| C27 | H35 | 1.090232 |
| C27 | N39 | 1.466962 |
| H28 | N38 | 1.032456 |
| H29 | N39 | 1.010014 |
| H30 | N39 | 1.014146 |
| H37 | N38 | 1.015179 |
| N38 | H40 | 1.053644 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1728.75056145912004 | Eh |
| Nuclear Repulsion | 3120.72368045732537 | Eh |
| Electronic Energy | -4849.47424310651149 | Eh |
| One Electron Energy | -8635.85101678583669 | Eh |
| Two Electron Energy | 3786.37677367932565 | Eh |
| Potential Energy | -3451.11832403530889 | Eh |
| Kinetic Energy | 1722.36776257618885 | Eh |
| Virial Ratio | 2.00370582811733 | |
| Dispersion correction | -0.126445302 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1728.75056146 | Eh |
| Final Single Point Energy | -1728.87697394 | |
| Nuclear Repulsion | 3120.72368046 | Eh |
| Zero point vibrational energy | 0.25074041 | Eh |
| Dispersion correction | -0.126445302 | Eh |
| Total enthalpy | -1728.59783339 | Eh |
| Final Gibbs free energy | -1728.67829788 | Eh |
Report data
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