GENERAL INFO
| Title: | Acynonapyr_CONF89_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348591 |
| 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 | 1.343607 |
| F2 | C32 | 1.342878 |
| F3 | C32 | 1.336297 |
| F4 | C33 | 1.340836 |
| F5 | C33 | 1.342195 |
| F6 | C33 | 1.335654 |
| O7 | C20 | 1.340775 |
| O7 | C16 | 1.431057 |
| O8 | N10 | 1.418760 |
| O8 | C21 | 1.338483 |
| O9 | C22 | 1.343872 |
| O9 | C31 | 1.421453 |
| N10 | C13 | 1.461013 |
| N10 | C12 | 1.463039 |
| N11 | C21 | 1.312572 |
| N11 | C29 | 1.328770 |
| C12 | C14 | 1.533762 |
| C12 | C17 | 1.530860 |
| C12 | H36 | 1.091464 |
| C13 | C15 | 1.535626 |
| C13 | H37 | 1.092382 |
| C13 | C18 | 1.531807 |
| C14 | C16 | 1.525974 |
| C14 | H39 | 1.091901 |
| C14 | H38 | 1.094000 |
| C15 | H41 | 1.093477 |
| C15 | C16 | 1.522809 |
| C15 | H40 | 1.092425 |
| C16 | H42 | 1.091527 |
| C17 | H43 | 1.091824 |
| C17 | H44 | 1.092970 |
| C17 | C19 | 1.527132 |
| C18 | H46 | 1.091929 |
| C18 | C19 | 1.528021 |
| C18 | H45 | 1.092831 |
| C19 | H48 | 1.092110 |
| C19 | H47 | 1.090682 |
| C20 | C22 | 1.415017 |
| C20 | C23 | 1.383904 |
| C21 | C24 | 1.401145 |
| C22 | C25 | 1.381062 |
| C23 | C26 | 1.391834 |
| C23 | H49 | 1.080787 |
| C24 | H50 | 1.081569 |
| C24 | C28 | 1.372170 |
| C25 | H51 | 1.082547 |
| C25 | C27 | 1.399038 |
| C26 | H52 | 1.080804 |
| C26 | C27 | 1.379132 |
| C27 | C32 | 1.492043 |
| C28 | C30 | 1.398355 |
| C28 | H53 | 1.083022 |
| C29 | C30 | 1.380788 |
| C29 | H54 | 1.083185 |
| C30 | C33 | 1.489449 |
| C31 | H55 | 1.091320 |
| C31 | H56 | 1.095346 |
| C31 | C34 | 1.518307 |
| C34 | H57 | 1.092950 |
| C34 | H58 | 1.092888 |
| C34 | C35 | 1.521303 |
| C35 | H60 | 1.091697 |
| C35 | H61 | 1.090127 |
| C35 | H59 | 1.091552 |
Solvation input
| CPCM Dielectric | -0.03060554Eh |
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 | -1864.67856527 | Eh |
| Nuclear Repulsion | 3774.35716332 | Eh |
| Electronic Energy | -5639.03572859 | Eh |
| One Electron Energy | -10067.88035005 | Eh |
| Two Electron Energy | 4428.84462146 | Eh |
| Potential Energy | -3722.02293682 | Eh |
| Kinetic Energy | 1857.34437154 | Eh |
| Virial Ratio | 2.00394875 | |
| Dispersion correction | -0.031167298 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.84378 | -25.57922 | 0.26455 |
| y | 38.13795 | -36.76147 | 1.37648 |
| z | -6.28518 | 5.83501 | -0.45017 |
| μ [Debye] | 3.74201 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.67856527 | Eh |
| Final Single Point Energy | -1864.70973257 | |
| CPCM Dielectric | -0.03060554 | Eh |
| Nuclear Repulsion | 3774.35716332 | Eh |
| Dispersion correction | -0.031167298 | Eh |
Report data
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