GENERAL INFO
| Title: | difenoconazole_RR_CONF98_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210126 |
| 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 | 1.732822 |
| Cl2 | C27 | 1.732226 |
| O3 | C10 | 1.421396 |
| O3 | C9 | 1.389386 |
| O4 | C12 | 1.420058 |
| O4 | C9 | 1.404006 |
| O5 | C22 | 1.366382 |
| O5 | C19 | 1.360337 |
| N6 | C11 | 1.438233 |
| N6 | C20 | 1.335725 |
| N6 | N7 | 1.334024 |
| N7 | C21 | 1.307268 |
| N8 | C21 | 1.347888 |
| N8 | C20 | 1.310685 |
| C9 | C11 | 1.533761 |
| C9 | C13 | 1.527268 |
| C10 | C12 | 1.523009 |
| C10 | C14 | 1.516601 |
| C10 | H28 | 1.091303 |
| C11 | H30 | 1.089815 |
| C11 | H29 | 1.088228 |
| C12 | H31 | 1.093846 |
| C12 | H32 | 1.091487 |
| C13 | C15 | 1.393538 |
| C13 | C16 | 1.392357 |
| C14 | H34 | 1.091229 |
| C14 | H33 | 1.091044 |
| C14 | H35 | 1.090350 |
| C15 | C17 | 1.385450 |
| C16 | C18 | 1.384181 |
| C16 | H36 | 1.080832 |
| C17 | C19 | 1.385935 |
| C17 | H37 | 1.082113 |
| C18 | C19 | 1.387390 |
| C18 | H38 | 1.081960 |
| C20 | H39 | 1.078223 |
| C21 | H40 | 1.079079 |
| C22 | C24 | 1.388814 |
| C22 | C23 | 1.386867 |
| C23 | C25 | 1.385572 |
| C23 | H41 | 1.082276 |
| C24 | C26 | 1.385848 |
| C24 | H42 | 1.082370 |
| C25 | C27 | 1.385453 |
| C25 | H43 | 1.081377 |
| C26 | C27 | 1.385971 |
| C26 | H44 | 1.081378 |
Solvation input
| CPCM Dielectric | -0.03015049Eh |
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 | -2044.69710789 | Eh |
| Nuclear Repulsion | 2706.56138807 | Eh |
| Electronic Energy | -4751.25849597 | Eh |
| One Electron Energy | -8183.50444166 | Eh |
| Two Electron Energy | 3432.24594569 | Eh |
| Potential Energy | -4083.40621488 | Eh |
| Kinetic Energy | 2038.70910698 | Eh |
| Virial Ratio | 2.00293715 | |
| Dispersion correction | -0.024887500 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.28397 | -20.57588 | -1.29191 |
| y | 1.88644 | -2.38540 | -0.49897 |
| z | -7.75935 | 6.61409 | -1.14526 |
| μ [Debye] | 4.56790 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69710789 | Eh |
| Final Single Point Energy | -2044.72199539 | |
| CPCM Dielectric | -0.03015049 | Eh |
| Nuclear Repulsion | 2706.56138807 | Eh |
| Dispersion correction | -0.024887500 | Eh |
Report data
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