GENERAL INFO
| Title: | difenoconazole_RS_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209868 |
| 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 | 1.732856 |
| Cl2 | C27 | 1.732285 |
| O3 | C10 | 1.422583 |
| O3 | C9 | 1.387481 |
| O4 | C12 | 1.421430 |
| O4 | C9 | 1.400605 |
| O5 | C22 | 1.365073 |
| O5 | C19 | 1.364325 |
| N6 | C11 | 1.440119 |
| N6 | C20 | 1.335810 |
| N6 | N7 | 1.335014 |
| N7 | C21 | 1.307354 |
| N8 | C21 | 1.348162 |
| N8 | C20 | 1.311017 |
| C9 | C11 | 1.532475 |
| C9 | C13 | 1.526824 |
| C10 | C12 | 1.536964 |
| C10 | C14 | 1.507727 |
| C10 | H28 | 1.096442 |
| C11 | H29 | 1.090290 |
| C11 | H30 | 1.087666 |
| C12 | H32 | 1.092847 |
| C12 | H31 | 1.092527 |
| C13 | C15 | 1.393798 |
| C13 | C16 | 1.390891 |
| C14 | H35 | 1.091118 |
| C14 | H34 | 1.090414 |
| C14 | H33 | 1.090392 |
| C15 | C17 | 1.384062 |
| C16 | C18 | 1.384314 |
| C16 | H36 | 1.080818 |
| C17 | C19 | 1.387128 |
| C17 | H37 | 1.082258 |
| C18 | C19 | 1.382729 |
| C18 | H38 | 1.082031 |
| C20 | H39 | 1.078460 |
| C21 | H40 | 1.079060 |
| C22 | C23 | 1.389625 |
| C22 | C24 | 1.387847 |
| C23 | C25 | 1.386133 |
| C23 | H41 | 1.082657 |
| C24 | C26 | 1.384928 |
| C24 | H42 | 1.082348 |
| C25 | C27 | 1.385411 |
| C25 | H43 | 1.081465 |
| C26 | C27 | 1.385966 |
| C26 | H44 | 1.081438 |
Solvation input
| CPCM Dielectric | -0.02717085Eh |
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 | -2044.69719138 | Eh |
| Nuclear Repulsion | 2790.04818455 | Eh |
| Electronic Energy | -4834.74537593 | Eh |
| One Electron Energy | -8351.08921720 | Eh |
| Two Electron Energy | 3516.34384127 | Eh |
| Potential Energy | -4083.41216826 | Eh |
| Kinetic Energy | 2038.71497688 | Eh |
| Virial Ratio | 2.00293431 | |
| Dispersion correction | -0.025902239 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.17708 | -29.09558 | 2.08150 |
| y | 7.85683 | -6.21355 | 1.64328 |
| z | 8.76005 | -8.58656 | 0.17349 |
| μ [Debye] | 6.75521 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69719138 | Eh |
| Final Single Point Energy | -2044.72309362 | |
| CPCM Dielectric | -0.02717085 | Eh |
| Nuclear Repulsion | 2790.04818455 | Eh |
| Dispersion correction | -0.025902239 | Eh |
Report data
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