GENERAL INFO
| Title: | difenoconazole_RS_CONF84_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438255 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.734161 |
| Cl2 | C27 | 1.732893 |
| O3 | C10 | 1.424959 |
| O3 | C9 | 1.392709 |
| O4 | C12 | 1.417510 |
| O4 | C9 | 1.404024 |
| O5 | C22 | 1.367418 |
| O5 | C19 | 1.361288 |
| N6 | C11 | 1.438592 |
| N6 | C20 | 1.336276 |
| N6 | N7 | 1.335483 |
| N7 | C21 | 1.308766 |
| N8 | C20 | 1.310933 |
| N8 | C21 | 1.348897 |
| C9 | C11 | 1.536873 |
| C9 | C13 | 1.524403 |
| C10 | C12 | 1.516625 |
| C10 | C14 | 1.506483 |
| C10 | H28 | 1.097633 |
| C11 | H30 | 1.088585 |
| C11 | H29 | 1.089412 |
| C12 | H32 | 1.090544 |
| C12 | H31 | 1.096968 |
| C13 | C15 | 1.394281 |
| C13 | C16 | 1.391806 |
| C14 | H33 | 1.090381 |
| C14 | H34 | 1.090721 |
| C14 | H35 | 1.089800 |
| C15 | C17 | 1.384743 |
| C16 | C18 | 1.384650 |
| C16 | H36 | 1.081048 |
| C17 | C19 | 1.386127 |
| C17 | H37 | 1.082092 |
| C18 | H38 | 1.082038 |
| C18 | C19 | 1.386865 |
| C20 | H39 | 1.078834 |
| C21 | H40 | 1.079289 |
| C22 | C23 | 1.388782 |
| C22 | C24 | 1.386768 |
| C23 | H41 | 1.082636 |
| C23 | C25 | 1.385809 |
| C24 | C26 | 1.386244 |
| C24 | H42 | 1.082405 |
| C25 | C27 | 1.386476 |
| C25 | H43 | 1.081495 |
| C26 | C27 | 1.385640 |
| C26 | H44 | 1.081639 |
Solvation input
| CPCM Dielectric | -0.02859415Eh |
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 | -2044.69958687 | Eh |
| Nuclear Repulsion | 2692.46680893 | Eh |
| Electronic Energy | -4737.16639580 | Eh |
| One Electron Energy | -8155.35036647 | Eh |
| Two Electron Energy | 3418.18397067 | Eh |
| Potential Energy | -4083.38100269 | Eh |
| Kinetic Energy | 2038.68141582 | Eh |
| Virial Ratio | 2.00295199 | |
| Dispersion correction | -0.024382779 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.12275 | -26.08694 | -0.96419 |
| y | -1.78119 | 2.57884 | 0.79764 |
| z | -8.77880 | 8.26276 | -0.51604 |
| μ [Debye] | 3.44054 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69958687 | Eh |
| Final Single Point Energy | -2044.72396965 | |
| CPCM Dielectric | -0.02859415 | Eh |
| Nuclear Repulsion | 2692.46680893 | Eh |
| Dispersion correction | -0.024382779 | Eh |
Report data
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