GENERAL INFO
| Title: | difenoconazole_RR_CONF130_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465345 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H18Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.734356 |
| Cl2 | C27 | 1.731556 |
| O3 | C10 | 1.431408 |
| O3 | C9 | 1.394510 |
| O4 | C9 | 1.397959 |
| O4 | C12 | 1.419144 |
| O5 | C22 | 1.371413 |
| O5 | C19 | 1.355105 |
| N6 | N7 | 1.343134 |
| N6 | C20 | 1.314374 |
| N6 | C11 | 1.449465 |
| N7 | C21 | 1.292771 |
| N8 | H45 | 1.014187 |
| N8 | C21 | 1.355873 |
| N8 | C20 | 1.325487 |
| C9 | C11 | 1.543619 |
| C9 | C13 | 1.523279 |
| C10 | H28 | 1.096946 |
| C10 | C12 | 1.515143 |
| C10 | C14 | 1.506447 |
| C11 | H30 | 1.087568 |
| C11 | H29 | 1.089320 |
| C12 | H31 | 1.089454 |
| C12 | H32 | 1.096333 |
| C13 | C16 | 1.390695 |
| C13 | C15 | 1.396615 |
| C14 | H35 | 1.089872 |
| C14 | H34 | 1.090703 |
| C14 | H33 | 1.090665 |
| C15 | C17 | 1.382308 |
| C16 | C18 | 1.386158 |
| C16 | H36 | 1.080982 |
| C17 | H37 | 1.082416 |
| C17 | C19 | 1.389889 |
| C18 | C19 | 1.387168 |
| C18 | H38 | 1.081358 |
| C20 | H39 | 1.078336 |
| C21 | H40 | 1.076995 |
| C22 | C23 | 1.387676 |
| C22 | C24 | 1.384969 |
| C23 | C25 | 1.385452 |
| C23 | H41 | 1.082870 |
| C24 | H42 | 1.082487 |
| C24 | C26 | 1.386614 |
| C25 | C27 | 1.386978 |
| C25 | H43 | 1.081564 |
| C26 | C27 | 1.385431 |
| C26 | H44 | 1.081602 |
Solvation input
| CPCM Dielectric | -0.10809321Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2045.14878603 | Eh |
| Nuclear Repulsion | 2757.54512292 | Eh |
| Electronic Energy | -4802.69390896 | Eh |
| One Electron Energy | -8261.73865453 | Eh |
| Two Electron Energy | 3459.04474557 | Eh |
| Potential Energy | -4084.17242390 | Eh |
| Kinetic Energy | 2039.02363787 | Eh |
| Virial Ratio | 2.00300396 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.40607 | 19.74999 | -4.65608 |
| y | -10.40306 | 14.32952 | 3.92646 |
| z | 7.22666 | -6.35234 | 0.87432 |
| μ [Debye] | 15.63994 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14878603 | Eh |
| Dispersion correction | -0.02481767 | Eh |
| Final Single Point Energy | -2045.1736037 | Eh |
| CPCM Dielectric | -0.10809321 | Eh |
| Nuclear Repulsion | 2757.54512292 | Eh |
Report data
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