GENERAL INFO
| Title: | /n_2 Singly_charged_proton_sharing |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330837 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C2H9B12F12N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | F21 | 1.378801 |
| B1 | B4 | 1.797080 |
| B1 | B9 | 1.797210 |
| B1 | B24 | 1.793060 |
| B1 | B10 | 1.789112 |
| B1 | B6 | 1.792770 |
| B2 | B5 | 1.778445 |
| B2 | B24 | 1.797996 |
| B2 | F15 | 1.383226 |
| B2 | B8 | 1.782118 |
| B2 | B3 | 1.796156 |
| B2 | B9 | 1.788594 |
| B3 | F11 | 1.379975 |
| B3 | B7 | 1.796063 |
| B3 | B4 | 1.794164 |
| B3 | B9 | 1.794225 |
| B3 | B8 | 1.775506 |
| B4 | F13 | 1.378804 |
| B4 | B9 | 1.796594 |
| B4 | B7 | 1.788568 |
| B4 | B6 | 1.792749 |
| B5 | B8 | 1.777238 |
| B5 | B24 | 1.771667 |
| B5 | F18 | 1.427115 |
| B5 | B10 | 1.777500 |
| B5 | B23 | 1.774218 |
| B6 | B10 | 1.795398 |
| B6 | B23 | 1.774807 |
| B6 | F22 | 1.380849 |
| B6 | B7 | 1.795567 |
| B7 | F12 | 1.384481 |
| B7 | B8 | 1.780042 |
| B7 | B23 | 1.778523 |
| B8 | F16 | 1.411464 |
| B8 | B23 | 1.779463 |
| B9 | F14 | 1.378758 |
| B9 | B24 | 1.793143 |
| B10 | F17 | 1.383272 |
| B10 | B23 | 1.781115 |
| B10 | B24 | 1.797678 |
| F19 | B23 | 1.410057 |
| F20 | B24 | 1.380131 |
| C25 | H31 | 1.089747 |
| C25 | C26 | 1.527135 |
| C25 | H32 | 1.086992 |
| C25 | N35 | 1.488590 |
| C26 | H33 | 1.095095 |
| C26 | H34 | 1.098092 |
| C26 | N36 | 1.452730 |
| H27 | N36 | 1.013926 |
| H28 | N36 | 1.008318 |
| H29 | N35 | 1.015247 |
| H30 | N35 | 1.040263 |
| N35 | H37 | 1.034464 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1689.39816255149935 | Eh |
| Nuclear Repulsion | 2925.28495141567737 | Eh |
| Electronic Energy | -4614.68311130489565 | Eh |
| One Electron Energy | -8192.33617606125517 | Eh |
| Two Electron Energy | 3577.65306475635953 | Eh |
| Potential Energy | -3372.61736269179073 | Eh |
| Kinetic Energy | 1683.21920014029138 | Eh |
| Virial Ratio | 2.00367091963465 | |
| Dispersion correction | -0.118634220 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1689.39816255 | Eh |
| Final Single Point Energy | -1689.51680161 | |
| Nuclear Repulsion | 2925.28495142 | Eh |
| Zero point vibrational energy | 0.22138983 | Eh |
| Dispersion correction | -0.118634220 | Eh |
| Total enthalpy | -1689.2678105 | Eh |
| Final Gibbs free energy | -1689.3470011 | Eh |
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