GENERAL INFO
| Title: | difenoconazole_RR_CONF22_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210182 |
| 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 | 1.735095 |
| Cl2 | C27 | 1.732655 |
| O3 | C10 | 1.422447 |
| O3 | C9 | 1.390933 |
| O4 | C12 | 1.419674 |
| O4 | C9 | 1.399510 |
| O5 | C22 | 1.367806 |
| O5 | C19 | 1.364571 |
| N6 | C11 | 1.438576 |
| N6 | C20 | 1.336410 |
| N6 | N7 | 1.334560 |
| N7 | C21 | 1.308493 |
| N8 | C21 | 1.348633 |
| N8 | C20 | 1.310498 |
| C9 | C11 | 1.543490 |
| C9 | C13 | 1.528567 |
| C10 | C12 | 1.528515 |
| C10 | C14 | 1.515862 |
| C10 | H28 | 1.091456 |
| C11 | H29 | 1.089790 |
| C11 | H30 | 1.088366 |
| C12 | H31 | 1.092832 |
| C12 | H32 | 1.092513 |
| C13 | C16 | 1.392876 |
| C13 | C15 | 1.392623 |
| C14 | H35 | 1.091129 |
| C14 | H33 | 1.091017 |
| C14 | H34 | 1.090457 |
| C15 | C17 | 1.386670 |
| C16 | C18 | 1.382092 |
| C16 | H36 | 1.080023 |
| C17 | C19 | 1.384010 |
| C17 | H37 | 1.082075 |
| C18 | C19 | 1.386052 |
| C18 | H38 | 1.082320 |
| C20 | H39 | 1.079219 |
| C21 | H40 | 1.079030 |
| C22 | C24 | 1.390036 |
| C22 | C23 | 1.387315 |
| C23 | C25 | 1.385533 |
| C23 | H41 | 1.082380 |
| C24 | C26 | 1.385968 |
| C24 | H42 | 1.083477 |
| C25 | C27 | 1.385741 |
| C25 | H43 | 1.081515 |
| C26 | C27 | 1.385829 |
| C26 | H44 | 1.081562 |
Solvation input
| CPCM Dielectric | -0.02684399Eh |
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 | -2044.69274718 | Eh |
| Nuclear Repulsion | 2828.38130624 | Eh |
| Electronic Energy | -4873.07405342 | Eh |
| One Electron Energy | -8427.87666010 | Eh |
| Two Electron Energy | 3554.80260668 | Eh |
| Potential Energy | -4083.39080187 | Eh |
| Kinetic Energy | 2038.69805468 | Eh |
| Virial Ratio | 2.00294045 | |
| Dispersion correction | -0.027809438 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.90159 | -22.07027 | 1.83132 |
| y | -6.75931 | 5.33003 | -1.42928 |
| z | -8.87562 | 8.41854 | -0.45708 |
| μ [Debye] | 6.01794 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69274718 | Eh |
| Final Single Point Energy | -2044.72055662 | |
| CPCM Dielectric | -0.02684399 | Eh |
| Nuclear Repulsion | 2828.38130624 | Eh |
| Dispersion correction | -0.027809438 | Eh |
Report data
This HTML file
