GENERAL INFO
| Title: | difenoconazole_RR_CONF44_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210168 |
| 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 | 1.731326 |
| Cl2 | C27 | 1.732433 |
| O3 | C10 | 1.431079 |
| O3 | C9 | 1.401876 |
| O4 | C12 | 1.413551 |
| O4 | C9 | 1.388955 |
| O5 | C22 | 1.366568 |
| O5 | C19 | 1.361381 |
| N6 | C11 | 1.438289 |
| N6 | C20 | 1.335914 |
| N6 | N7 | 1.334761 |
| N7 | C21 | 1.307766 |
| N8 | C21 | 1.347945 |
| N8 | C20 | 1.309803 |
| C9 | C11 | 1.531598 |
| C9 | C13 | 1.530550 |
| C10 | C12 | 1.533494 |
| C10 | C14 | 1.511036 |
| C10 | H28 | 1.093630 |
| C11 | H29 | 1.090502 |
| C11 | H30 | 1.089039 |
| C12 | H32 | 1.097189 |
| C12 | H31 | 1.089282 |
| C13 | C16 | 1.394122 |
| C13 | C15 | 1.392757 |
| C14 | H35 | 1.091558 |
| C14 | H33 | 1.091093 |
| C14 | H34 | 1.090322 |
| C15 | C17 | 1.387355 |
| C16 | C18 | 1.382266 |
| C16 | H36 | 1.081343 |
| C17 | C19 | 1.384265 |
| C17 | H37 | 1.082095 |
| C18 | C19 | 1.387892 |
| C18 | H38 | 1.081899 |
| C20 | H39 | 1.078654 |
| C21 | H40 | 1.079105 |
| C22 | C24 | 1.389140 |
| C22 | C23 | 1.386882 |
| C23 | C25 | 1.385804 |
| C23 | H41 | 1.082393 |
| C24 | C26 | 1.385596 |
| C24 | H42 | 1.082493 |
| C25 | C27 | 1.385531 |
| C25 | H43 | 1.081490 |
| C26 | C27 | 1.386262 |
| C26 | H44 | 1.081522 |
Solvation input
| CPCM Dielectric | -0.03030334Eh |
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 | -2044.69548577 | Eh |
| Nuclear Repulsion | 2769.84685055 | Eh |
| Electronic Energy | -4814.54233632 | Eh |
| One Electron Energy | -8310.85004086 | Eh |
| Two Electron Energy | 3496.30770454 | Eh |
| Potential Energy | -4083.39650109 | Eh |
| Kinetic Energy | 2038.70101532 | Eh |
| Virial Ratio | 2.00294034 | |
| Dispersion correction | -0.025807926 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.49376 | -17.92277 | 0.57098 |
| y | -8.41219 | 6.18656 | -2.22563 |
| z | 8.93354 | -7.88665 | 1.04689 |
| μ [Debye] | 6.41794 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69548577 | Eh |
| Final Single Point Energy | -2044.7212937 | |
| CPCM Dielectric | -0.03030334 | Eh |
| Nuclear Repulsion | 2769.84685055 | Eh |
| Dispersion correction | -0.025807926 | Eh |
Report data
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