GENERAL INFO
| Title: | difenoconazole_RR_CONF38_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438513 |
| 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 | 1.731138 |
| Cl2 | C27 | 1.732760 |
| O3 | C10 | 1.431005 |
| O3 | C9 | 1.401794 |
| O4 | C9 | 1.389819 |
| O4 | C12 | 1.414063 |
| O5 | C19 | 1.360202 |
| O5 | C22 | 1.368356 |
| N6 | C11 | 1.438419 |
| N6 | N7 | 1.334881 |
| N6 | C20 | 1.335557 |
| N7 | C21 | 1.308224 |
| N8 | C21 | 1.347903 |
| N8 | C20 | 1.310173 |
| C9 | C11 | 1.531590 |
| C9 | C13 | 1.530546 |
| C10 | C14 | 1.511237 |
| C10 | H28 | 1.094009 |
| C10 | C12 | 1.533266 |
| C11 | H29 | 1.090537 |
| C11 | H30 | 1.089176 |
| C12 | H31 | 1.089377 |
| C12 | H32 | 1.097350 |
| C13 | C15 | 1.392531 |
| C13 | C16 | 1.394681 |
| C14 | H33 | 1.090399 |
| C14 | H35 | 1.091211 |
| C14 | H34 | 1.091498 |
| C15 | C17 | 1.388859 |
| C16 | C18 | 1.380967 |
| C16 | H36 | 1.081375 |
| C17 | C19 | 1.385385 |
| C17 | H37 | 1.082026 |
| C18 | C19 | 1.387253 |
| C18 | H38 | 1.082348 |
| C20 | H39 | 1.078712 |
| C21 | H40 | 1.079294 |
| C22 | C23 | 1.389013 |
| C22 | C24 | 1.386042 |
| C23 | C25 | 1.385376 |
| C23 | H41 | 1.082830 |
| C24 | H42 | 1.082409 |
| C24 | C26 | 1.386646 |
| C25 | H43 | 1.081432 |
| C25 | C27 | 1.386865 |
| C26 | H44 | 1.081590 |
| C26 | C27 | 1.385180 |
Solvation input
| CPCM Dielectric | -0.03020289Eh |
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 | -2044.69560672 | Eh |
| Nuclear Repulsion | 2788.30365867 | Eh |
| Electronic Energy | -4832.99926539 | Eh |
| One Electron Energy | -8347.97365226 | Eh |
| Two Electron Energy | 3514.97438688 | Eh |
| Potential Energy | -4083.38720347 | Eh |
| Kinetic Energy | 2038.69159675 | Eh |
| Virial Ratio | 2.00294503 | |
| Dispersion correction | -0.025858993 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.51922 | -24.16194 | 1.35727 |
| y | -13.88056 | 11.50565 | -2.37490 |
| z | 6.96417 | -6.92500 | 0.03917 |
| μ [Debye] | 6.95353 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69560672 | Eh |
| Final Single Point Energy | -2044.72146571 | |
| CPCM Dielectric | -0.03020289 | Eh |
| Nuclear Repulsion | 2788.30365867 | Eh |
| Dispersion correction | -0.025858993 | Eh |
Report data
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