GENERAL INFO
| Title: | difenoconazole_RS_CONF102_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209946 |
| 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 | 1.734735 |
| Cl2 | C27 | 1.731893 |
| O3 | C10 | 1.429962 |
| O3 | C9 | 1.400721 |
| O4 | C12 | 1.417510 |
| O4 | C9 | 1.393327 |
| O5 | C22 | 1.369218 |
| O5 | C19 | 1.359527 |
| N6 | C11 | 1.438610 |
| N6 | C20 | 1.336277 |
| N6 | N7 | 1.335127 |
| N7 | C21 | 1.308082 |
| N8 | C21 | 1.348547 |
| N8 | C20 | 1.310264 |
| C9 | C11 | 1.535203 |
| C9 | C13 | 1.528226 |
| C10 | C12 | 1.524134 |
| C10 | C14 | 1.514227 |
| C10 | H28 | 1.093039 |
| C11 | H29 | 1.090023 |
| C11 | H30 | 1.088677 |
| C12 | H32 | 1.095749 |
| C12 | H31 | 1.089723 |
| C13 | C16 | 1.393379 |
| C13 | C15 | 1.392400 |
| C14 | H33 | 1.092139 |
| C14 | H35 | 1.091119 |
| C14 | H34 | 1.090591 |
| C15 | C17 | 1.387271 |
| C16 | C18 | 1.381813 |
| C16 | H36 | 1.081146 |
| C17 | C19 | 1.387100 |
| C17 | H37 | 1.081954 |
| C18 | C19 | 1.386920 |
| C18 | H38 | 1.082069 |
| C20 | H39 | 1.079461 |
| C21 | H40 | 1.079252 |
| C22 | C23 | 1.388803 |
| C22 | C24 | 1.386039 |
| C23 | C25 | 1.385261 |
| C23 | H41 | 1.082864 |
| C24 | C26 | 1.386633 |
| C24 | H42 | 1.082338 |
| C25 | C27 | 1.387081 |
| C25 | H43 | 1.081498 |
| C26 | C27 | 1.385407 |
| C26 | H44 | 1.081711 |
Solvation input
| CPCM Dielectric | -0.03006985Eh |
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 | -2044.69723523 | Eh |
| Nuclear Repulsion | 2752.32287703 | Eh |
| Electronic Energy | -4797.02011227 | Eh |
| One Electron Energy | -8275.41631176 | Eh |
| Two Electron Energy | 3478.39619949 | Eh |
| Potential Energy | -4083.37929682 | Eh |
| Kinetic Energy | 2038.68206159 | Eh |
| Virial Ratio | 2.00295052 | |
| Dispersion correction | -0.025068418 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.46045 | -28.96664 | 0.49380 |
| y | 0.14501 | 1.56818 | 1.71319 |
| z | 11.28084 | -10.89801 | 0.38283 |
| μ [Debye] | 4.63516 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69723523 | Eh |
| Final Single Point Energy | -2044.72230365 | |
| CPCM Dielectric | -0.03006985 | Eh |
| Nuclear Repulsion | 2752.32287703 | Eh |
| Dispersion correction | -0.025068418 | Eh |
Report data
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