GENERAL INFO
| Title: | Acynonapyr_CONF154_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348638 |
| 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 | 1.342461 |
| F2 | C32 | 1.336737 |
| F3 | C32 | 1.344613 |
| F4 | C33 | 1.337996 |
| F5 | C33 | 1.343093 |
| F6 | C33 | 1.340277 |
| O7 | C20 | 1.340381 |
| O7 | C16 | 1.430596 |
| O8 | N10 | 1.417869 |
| O8 | C21 | 1.336814 |
| O9 | C22 | 1.342140 |
| O9 | C31 | 1.420146 |
| N10 | C13 | 1.464269 |
| N10 | C12 | 1.462002 |
| N11 | C29 | 1.329178 |
| N11 | C21 | 1.312896 |
| C12 | C14 | 1.534671 |
| C12 | H36 | 1.092585 |
| C12 | C17 | 1.531132 |
| C13 | C18 | 1.529875 |
| C13 | H37 | 1.092243 |
| C13 | C15 | 1.534563 |
| C14 | H39 | 1.092350 |
| C14 | C16 | 1.523472 |
| C14 | H38 | 1.093097 |
| C15 | H41 | 1.093558 |
| C15 | H40 | 1.092389 |
| C15 | C16 | 1.527871 |
| C16 | H42 | 1.091226 |
| C17 | H43 | 1.091950 |
| C17 | C19 | 1.526735 |
| C17 | H44 | 1.093097 |
| C18 | H45 | 1.093256 |
| C18 | C19 | 1.525843 |
| C18 | H46 | 1.091912 |
| C19 | H48 | 1.092111 |
| C19 | H47 | 1.090916 |
| C20 | C22 | 1.414130 |
| C20 | C23 | 1.383779 |
| C21 | C24 | 1.401169 |
| C22 | C25 | 1.380135 |
| C23 | C26 | 1.392443 |
| C23 | H49 | 1.081027 |
| C24 | C28 | 1.370966 |
| C24 | H50 | 1.081453 |
| C25 | C27 | 1.398654 |
| C25 | H51 | 1.082048 |
| C26 | C27 | 1.379129 |
| C26 | H52 | 1.081005 |
| C27 | C32 | 1.490764 |
| C28 | C30 | 1.397786 |
| C28 | H53 | 1.082470 |
| C29 | H54 | 1.083477 |
| C29 | C30 | 1.381390 |
| C30 | C33 | 1.488389 |
| C31 | H56 | 1.095908 |
| C31 | H55 | 1.096642 |
| C31 | C34 | 1.513437 |
| C34 | H57 | 1.093352 |
| C34 | H58 | 1.092858 |
| C34 | C35 | 1.521507 |
| C35 | H59 | 1.090434 |
| C35 | H60 | 1.090550 |
| C35 | H61 | 1.092004 |
Solvation input
| CPCM Dielectric | -0.03063909Eh |
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 | -1864.68091761 | Eh |
| Nuclear Repulsion | 3797.81524062 | Eh |
| Electronic Energy | -5662.49615823 | Eh |
| One Electron Energy | -10114.81029124 | Eh |
| Two Electron Energy | 4452.31413301 | Eh |
| Potential Energy | -3722.03587438 | Eh |
| Kinetic Energy | 1857.35495678 | Eh |
| Virial Ratio | 2.00394430 | |
| Dispersion correction | -0.031076192 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.93744 | -15.74344 | 0.19399 |
| y | 37.06882 | -35.88998 | 1.17884 |
| z | -0.21807 | 0.41994 | 0.20187 |
| μ [Debye] | 3.07973 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.68091761 | Eh |
| Final Single Point Energy | -1864.7119938 | |
| CPCM Dielectric | -0.03063909 | Eh |
| Nuclear Repulsion | 3797.81524062 | Eh |
| Dispersion correction | -0.031076192 | Eh |
Report data
This HTML file
