GENERAL INFO
| Title: | difenoconazole_RS_CONF110_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209940 |
| 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 | 1.734516 |
| Cl2 | C27 | 1.732282 |
| O3 | C10 | 1.428930 |
| O3 | C9 | 1.398091 |
| O4 | C12 | 1.416326 |
| O4 | C9 | 1.392885 |
| O5 | C22 | 1.366823 |
| O5 | C19 | 1.360084 |
| N6 | C11 | 1.436885 |
| N6 | C20 | 1.335389 |
| N6 | N7 | 1.334743 |
| N7 | C21 | 1.308976 |
| N8 | C21 | 1.348253 |
| N8 | C20 | 1.310461 |
| C9 | C11 | 1.534089 |
| C9 | C13 | 1.528219 |
| C10 | C12 | 1.525387 |
| C10 | C14 | 1.513319 |
| C10 | H28 | 1.092873 |
| C11 | H30 | 1.089181 |
| C11 | H29 | 1.088204 |
| C12 | H32 | 1.095529 |
| C12 | H31 | 1.089786 |
| C13 | C15 | 1.394479 |
| C13 | C16 | 1.391590 |
| C14 | H34 | 1.091278 |
| C14 | H33 | 1.091182 |
| C14 | H35 | 1.090251 |
| C15 | C17 | 1.384230 |
| C16 | C18 | 1.385009 |
| C16 | H36 | 1.081325 |
| C17 | C19 | 1.386887 |
| C17 | H37 | 1.082057 |
| C18 | C19 | 1.387026 |
| C18 | H38 | 1.081820 |
| C20 | H39 | 1.078750 |
| C21 | H40 | 1.079197 |
| C22 | C24 | 1.389014 |
| C22 | C23 | 1.387107 |
| C23 | C25 | 1.385600 |
| C23 | H41 | 1.082451 |
| C24 | C26 | 1.385759 |
| C24 | H42 | 1.082516 |
| C25 | C27 | 1.385647 |
| C25 | H43 | 1.081527 |
| C26 | C27 | 1.386235 |
| C26 | H44 | 1.081469 |
Solvation input
| CPCM Dielectric | -0.02925567Eh |
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 | -2044.69853585 | Eh |
| Nuclear Repulsion | 2696.41577931 | Eh |
| Electronic Energy | -4741.11431516 | Eh |
| One Electron Energy | -8163.17271210 | Eh |
| Two Electron Energy | 3422.05839694 | Eh |
| Potential Energy | -4083.38531027 | Eh |
| Kinetic Energy | 2038.68677442 | Eh |
| Virial Ratio | 2.00294884 | |
| Dispersion correction | -0.024774498 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.02779 | -27.94382 | -0.91603 |
| y | 3.45775 | -1.94537 | 1.51238 |
| z | 7.77897 | -7.91573 | -0.13676 |
| μ [Debye] | 4.50774 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69853585 | Eh |
| Final Single Point Energy | -2044.72331035 | |
| CPCM Dielectric | -0.02925567 | Eh |
| Nuclear Repulsion | 2696.41577931 | Eh |
| Dispersion correction | -0.024774498 | Eh |
Report data
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