GENERAL INFO
| Title: | difenoconazole_RR_CONF16_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465347 |
| 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 | 1.734568 |
| Cl2 | C27 | 1.732095 |
| O3 | C10 | 1.430259 |
| O3 | C9 | 1.393410 |
| O4 | C12 | 1.417381 |
| O4 | C9 | 1.391928 |
| O5 | C22 | 1.368332 |
| O5 | C19 | 1.357609 |
| N6 | C11 | 1.446342 |
| N6 | N7 | 1.342422 |
| N6 | C20 | 1.313460 |
| N7 | C21 | 1.293021 |
| N8 | C20 | 1.324587 |
| N8 | H45 | 1.014183 |
| N8 | C21 | 1.356507 |
| C9 | C11 | 1.533170 |
| C9 | C13 | 1.526157 |
| C10 | C12 | 1.535111 |
| C10 | H28 | 1.092820 |
| C10 | C14 | 1.511121 |
| C11 | H30 | 1.088471 |
| C11 | H29 | 1.087425 |
| C12 | H32 | 1.095328 |
| C12 | H31 | 1.089607 |
| C13 | C16 | 1.391803 |
| C13 | C15 | 1.394780 |
| C14 | H33 | 1.090231 |
| C14 | H34 | 1.091447 |
| C14 | H35 | 1.091230 |
| C15 | C17 | 1.383517 |
| C16 | C18 | 1.384806 |
| C16 | H36 | 1.081418 |
| C17 | H37 | 1.082310 |
| C17 | C19 | 1.387239 |
| C18 | C19 | 1.387375 |
| C18 | H38 | 1.082099 |
| C20 | H39 | 1.077727 |
| C21 | H40 | 1.076909 |
| C22 | C24 | 1.386302 |
| C22 | C23 | 1.388487 |
| C23 | H41 | 1.082762 |
| C23 | C25 | 1.385854 |
| C24 | C26 | 1.385700 |
| C24 | H42 | 1.082449 |
| C25 | H43 | 1.081631 |
| C25 | C27 | 1.386558 |
| C26 | H44 | 1.081575 |
| C26 | C27 | 1.385467 |
Solvation input
| CPCM Dielectric | -0.10467569Eh |
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 | -2045.15009554 | Eh |
| Nuclear Repulsion | 2731.42181345 | Eh |
| Electronic Energy | -4776.57190898 | Eh |
| One Electron Energy | -8210.88510447 | Eh |
| Two Electron Energy | 3434.31319548 | Eh |
| Potential Energy | -4084.19096705 | Eh |
| Kinetic Energy | 2039.04087152 | Eh |
| Virial Ratio | 2.00299613 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.50147 | 13.99855 | -10.50293 |
| y | -8.74061 | 9.15353 | 0.41292 |
| z | 1.58239 | -2.32371 | -0.74132 |
| μ [Debye] | 26.78331 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.15009554 | Eh |
| Dispersion correction | -0.02510657 | Eh |
| Final Single Point Energy | -2045.17520211 | Eh |
| CPCM Dielectric | -0.10467569 | Eh |
| Nuclear Repulsion | 2731.42181345 | Eh |
Report data
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