GENERAL INFO
| Title: | difenoconazole_RS_CONF45_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209891 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.730710 |
| Cl2 | C27 | 1.732912 |
| O3 | C10 | 1.423346 |
| O3 | C9 | 1.385174 |
| O4 | C12 | 1.420291 |
| O4 | C9 | 1.401155 |
| O5 | C19 | 1.368172 |
| O5 | C22 | 1.365106 |
| N6 | C11 | 1.438421 |
| N6 | C20 | 1.335779 |
| N6 | N7 | 1.335376 |
| N7 | C21 | 1.307701 |
| N8 | C21 | 1.348015 |
| N8 | C20 | 1.309777 |
| C9 | C11 | 1.531082 |
| C9 | C13 | 1.530254 |
| C10 | C12 | 1.539301 |
| C10 | C14 | 1.508122 |
| C10 | H28 | 1.096354 |
| C11 | H30 | 1.090388 |
| C11 | H29 | 1.089075 |
| C12 | H32 | 1.092962 |
| C12 | H31 | 1.092141 |
| C13 | C16 | 1.395056 |
| C13 | C15 | 1.392220 |
| C14 | H34 | 1.091167 |
| C14 | H33 | 1.090446 |
| C14 | H35 | 1.090360 |
| C15 | C17 | 1.388897 |
| C16 | C18 | 1.381259 |
| C16 | H36 | 1.081373 |
| C17 | C19 | 1.380554 |
| C17 | H37 | 1.081919 |
| C18 | C19 | 1.386098 |
| C18 | H38 | 1.082344 |
| C20 | H39 | 1.078564 |
| C21 | H40 | 1.078937 |
| C22 | C23 | 1.389377 |
| C22 | C24 | 1.388765 |
| C23 | C25 | 1.386696 |
| C23 | H41 | 1.082569 |
| C24 | C26 | 1.384546 |
| C24 | H42 | 1.082394 |
| C25 | C27 | 1.384760 |
| C25 | H43 | 1.081489 |
| C26 | C27 | 1.386474 |
| C26 | H44 | 1.081475 |
Solvation input
| CPCM Dielectric | -0.02844430Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| 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 | -2044.69520660 | Eh |
| Nuclear Repulsion | 2789.43921550 | Eh |
| Electronic Energy | -4834.13442210 | Eh |
| One Electron Energy | -8350.04836490 | Eh |
| Two Electron Energy | 3515.91394280 | Eh |
| Potential Energy | -4083.40589839 | Eh |
| Kinetic Energy | 2038.71069179 | Eh |
| Virial Ratio | 2.00293544 | |
| Dispersion correction | -0.025805468 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.08274 | -26.41064 | 1.67210 |
| y | 10.92105 | -8.71309 | 2.20796 |
| z | 4.39110 | -3.79423 | 0.59687 |
| μ [Debye] | 7.20152 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.6952066 | Eh |
| Final Single Point Energy | -2044.72101207 | |
| CPCM Dielectric | -0.0284443 | Eh |
| Nuclear Repulsion | 2789.4392155 | Eh |
| Dispersion correction | -0.025805468 | Eh |
Report data
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