GENERAL INFO
| Title: | Acynonapyr_CONF498_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348613 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H26F6N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C32 | 1.343165 |
| F2 | C32 | 1.343238 |
| F3 | C32 | 1.335885 |
| F4 | C33 | 1.342147 |
| F5 | C33 | 1.341440 |
| F6 | C33 | 1.335633 |
| O7 | C16 | 1.430873 |
| O7 | C20 | 1.340329 |
| O8 | N10 | 1.414023 |
| O8 | C21 | 1.342931 |
| O9 | C31 | 1.420825 |
| O9 | C22 | 1.342018 |
| N10 | C13 | 1.462653 |
| N10 | C12 | 1.462871 |
| N11 | C21 | 1.318225 |
| N11 | C29 | 1.324460 |
| C12 | C14 | 1.535038 |
| C12 | H36 | 1.093018 |
| C12 | C17 | 1.530848 |
| C13 | C18 | 1.530751 |
| C13 | C15 | 1.534627 |
| C13 | H37 | 1.092672 |
| C14 | C16 | 1.527583 |
| C14 | H39 | 1.091742 |
| C14 | H38 | 1.093410 |
| C15 | H41 | 1.093371 |
| C15 | H40 | 1.092434 |
| C15 | C16 | 1.524991 |
| C16 | H42 | 1.092349 |
| C17 | H44 | 1.093287 |
| C17 | C19 | 1.526866 |
| C17 | H43 | 1.091918 |
| C18 | H45 | 1.093222 |
| C18 | C19 | 1.527014 |
| C18 | H46 | 1.091830 |
| C19 | H48 | 1.092171 |
| C19 | H47 | 1.090746 |
| C20 | C23 | 1.383644 |
| C20 | C22 | 1.415266 |
| C21 | C24 | 1.396394 |
| C22 | C25 | 1.380139 |
| C23 | H49 | 1.081010 |
| C23 | C26 | 1.393231 |
| C24 | C28 | 1.377144 |
| C24 | H50 | 1.078372 |
| C25 | H51 | 1.082407 |
| C25 | C27 | 1.399105 |
| C26 | C27 | 1.378876 |
| C26 | H52 | 1.080925 |
| C27 | C32 | 1.491720 |
| C28 | H53 | 1.083067 |
| C28 | C30 | 1.393425 |
| C29 | C30 | 1.385043 |
| C29 | H54 | 1.083304 |
| C30 | C33 | 1.490249 |
| C31 | H56 | 1.095912 |
| C31 | C34 | 1.513371 |
| C31 | H55 | 1.096487 |
| C34 | H57 | 1.093330 |
| C34 | H58 | 1.092582 |
| C34 | C35 | 1.521917 |
| C35 | H60 | 1.092032 |
| C35 | H59 | 1.090558 |
| C35 | H61 | 1.090137 |
Solvation input
| CPCM Dielectric | -0.03178702Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.68247819 | Eh |
| Nuclear Repulsion | 3781.92701916 | Eh |
| Electronic Energy | -5646.60949736 | Eh |
| One Electron Energy | -10082.89081614 | Eh |
| Two Electron Energy | 4436.28131879 | Eh |
| Potential Energy | -3722.01742787 | Eh |
| Kinetic Energy | 1857.33494968 | Eh |
| Virial Ratio | 2.00395595 | |
| Dispersion correction | -0.031242826 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.10654 | -13.41812 | -0.31158 |
| y | 29.35370 | -27.58367 | 1.77003 |
| z | -1.62152 | 3.04716 | 1.42564 |
| μ [Debye] | 5.83094 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.68247819 | Eh |
| Final Single Point Energy | -1864.71372102 | |
| CPCM Dielectric | -0.03178702 | Eh |
| Nuclear Repulsion | 3781.92701916 | Eh |
| Dispersion correction | -0.031242826 | Eh |
Report data
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