GENERAL INFO
| Title: | Acynonapyr_CONF776_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348597 |
| 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 | 1.336593 |
| F2 | C32 | 1.343408 |
| F3 | C32 | 1.343366 |
| F4 | C33 | 1.342101 |
| F5 | C33 | 1.335662 |
| F6 | C33 | 1.340626 |
| O7 | C20 | 1.339175 |
| O7 | C16 | 1.427927 |
| O8 | N10 | 1.410305 |
| O8 | C21 | 1.343288 |
| O9 | C22 | 1.341583 |
| O9 | C31 | 1.420311 |
| N10 | C13 | 1.463490 |
| N10 | C12 | 1.463402 |
| N11 | C21 | 1.317509 |
| N11 | C29 | 1.324081 |
| C12 | C14 | 1.531093 |
| C12 | C17 | 1.531618 |
| C12 | H36 | 1.093165 |
| C13 | C18 | 1.531155 |
| C13 | C15 | 1.528633 |
| C13 | H37 | 1.093138 |
| C14 | H39 | 1.091612 |
| C14 | C16 | 1.528568 |
| C14 | H38 | 1.093585 |
| C15 | H41 | 1.093674 |
| C15 | H40 | 1.091812 |
| C15 | C16 | 1.524654 |
| C16 | H42 | 1.092261 |
| C17 | H44 | 1.093041 |
| C17 | C19 | 1.528497 |
| C17 | H43 | 1.092396 |
| C18 | H46 | 1.092377 |
| C18 | H45 | 1.093025 |
| C18 | C19 | 1.528915 |
| C19 | H48 | 1.092110 |
| C19 | H47 | 1.091232 |
| C20 | C23 | 1.382778 |
| C20 | C22 | 1.414843 |
| C21 | C24 | 1.396831 |
| C22 | C25 | 1.379631 |
| C23 | C26 | 1.393272 |
| C23 | H49 | 1.081226 |
| C24 | H50 | 1.078177 |
| C24 | C28 | 1.376218 |
| C25 | H51 | 1.082345 |
| C25 | C27 | 1.399367 |
| C26 | H52 | 1.080863 |
| C26 | C27 | 1.379117 |
| C27 | C32 | 1.491425 |
| C28 | H53 | 1.082922 |
| C28 | C30 | 1.392855 |
| C29 | C30 | 1.384541 |
| C29 | H54 | 1.083275 |
| C30 | C33 | 1.488213 |
| C31 | C34 | 1.513362 |
| C31 | H56 | 1.095820 |
| C31 | H55 | 1.096360 |
| C34 | H58 | 1.092747 |
| C34 | C35 | 1.521711 |
| C34 | H57 | 1.093314 |
| C35 | H60 | 1.090404 |
| C35 | H61 | 1.090584 |
| C35 | H59 | 1.091797 |
Solvation input
| CPCM Dielectric | -0.03061944Eh |
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 | -1864.68087038 | Eh |
| Nuclear Repulsion | 3767.85454952 | Eh |
| Electronic Energy | -5632.53541990 | Eh |
| One Electron Energy | -10054.04973662 | Eh |
| Two Electron Energy | 4421.51431672 | Eh |
| Potential Energy | -3722.05486212 | Eh |
| Kinetic Energy | 1857.37399174 | Eh |
| Virial Ratio | 2.00393398 | |
| Dispersion correction | -0.031271383 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.03104 | -12.33608 | 0.69496 |
| y | 17.46174 | -17.06663 | 0.39511 |
| z | -16.59915 | 15.88394 | -0.71521 |
| μ [Debye] | 2.72649 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.68087038 | Eh |
| Final Single Point Energy | -1864.71214176 | |
| CPCM Dielectric | -0.03061944 | Eh |
| Nuclear Repulsion | 3767.85454952 | Eh |
| Dispersion correction | -0.031271383 | Eh |
Report data
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