GENERAL INFO
| Title: | Acynonapyr_CONF144_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348643 |
| 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 | 1.343675 |
| F2 | C32 | 1.336626 |
| F3 | C32 | 1.342754 |
| F4 | C33 | 1.341576 |
| F5 | C33 | 1.336285 |
| F6 | C33 | 1.341839 |
| O7 | C20 | 1.339516 |
| O7 | C16 | 1.430098 |
| O8 | C21 | 1.339509 |
| O8 | N10 | 1.415974 |
| O9 | C22 | 1.342816 |
| O9 | C31 | 1.420660 |
| N10 | C13 | 1.461047 |
| N10 | C12 | 1.463622 |
| N11 | C29 | 1.329602 |
| N11 | C21 | 1.312289 |
| C12 | C17 | 1.531433 |
| C12 | H36 | 1.092027 |
| C12 | C14 | 1.533624 |
| C13 | H37 | 1.092443 |
| C13 | C18 | 1.530818 |
| C13 | C15 | 1.536307 |
| C14 | H38 | 1.093712 |
| C14 | H39 | 1.092539 |
| C14 | C16 | 1.520703 |
| C15 | H41 | 1.093749 |
| C15 | H40 | 1.092717 |
| C15 | C16 | 1.525585 |
| C16 | H42 | 1.090866 |
| C17 | H43 | 1.091934 |
| C17 | C19 | 1.527965 |
| C17 | H44 | 1.092988 |
| C18 | H46 | 1.092135 |
| C18 | H45 | 1.092936 |
| C18 | C19 | 1.527296 |
| C19 | H48 | 1.092135 |
| C19 | H47 | 1.090876 |
| C20 | C22 | 1.414709 |
| C20 | C23 | 1.384075 |
| C21 | C24 | 1.401070 |
| C22 | C25 | 1.380034 |
| C23 | C26 | 1.392871 |
| C23 | H49 | 1.081000 |
| C24 | C28 | 1.371741 |
| C24 | H50 | 1.081487 |
| C25 | C27 | 1.399070 |
| C25 | H51 | 1.082239 |
| C26 | H52 | 1.080956 |
| C26 | C27 | 1.378356 |
| C27 | C32 | 1.490782 |
| C28 | H53 | 1.082940 |
| C28 | C30 | 1.398675 |
| C29 | H54 | 1.083178 |
| C29 | C30 | 1.380317 |
| C30 | C33 | 1.489488 |
| C31 | H55 | 1.096532 |
| C31 | C34 | 1.513105 |
| C31 | H56 | 1.096587 |
| C34 | C35 | 1.521259 |
| C34 | H57 | 1.092939 |
| C34 | H58 | 1.092973 |
| C35 | H61 | 1.091539 |
| C35 | H59 | 1.089970 |
| C35 | H60 | 1.091520 |
Solvation input
| CPCM Dielectric | -0.03061990Eh |
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 | -1864.68087614 | Eh |
| Nuclear Repulsion | 3756.94003932 | Eh |
| Electronic Energy | -5621.62091545 | Eh |
| One Electron Energy | -10032.99896620 | Eh |
| Two Electron Energy | 4411.37805074 | Eh |
| Potential Energy | -3722.03230272 | Eh |
| Kinetic Energy | 1857.35142658 | Eh |
| Virial Ratio | 2.00394618 | |
| Dispersion correction | -0.030548391 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.48793 | -16.43501 | 0.05292 |
| y | 10.33418 | -10.28929 | 0.04489 |
| z | -0.78892 | 0.78705 | -0.00187 |
| μ [Debye] | 0.17646 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.68087614 | Eh |
| Final Single Point Energy | -1864.71142453 | |
| CPCM Dielectric | -0.0306199 | Eh |
| Nuclear Repulsion | 3756.94003932 | Eh |
| Dispersion correction | -0.030548391 | Eh |
Report data
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