GENERAL INFO
| Title: | difenoconazole_RS_CONF160_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209819 |
| 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 | 1.733228 |
| Cl2 | C27 | 1.732237 |
| O3 | C10 | 1.421901 |
| O3 | C9 | 1.390866 |
| O4 | C12 | 1.418719 |
| O4 | C9 | 1.406596 |
| O5 | C22 | 1.371458 |
| O5 | C19 | 1.363963 |
| N6 | C11 | 1.439159 |
| N6 | N7 | 1.335806 |
| N6 | C20 | 1.334169 |
| N7 | C21 | 1.306119 |
| N8 | C21 | 1.346927 |
| N8 | C20 | 1.310171 |
| C9 | C11 | 1.534198 |
| C9 | C13 | 1.525769 |
| C10 | C12 | 1.519383 |
| C10 | C14 | 1.506980 |
| C10 | H28 | 1.097302 |
| C11 | H30 | 1.089820 |
| C11 | H29 | 1.087143 |
| C12 | H31 | 1.095809 |
| C12 | H32 | 1.090319 |
| C13 | C15 | 1.394681 |
| C13 | C16 | 1.391870 |
| C14 | H34 | 1.091251 |
| C14 | H33 | 1.090143 |
| C14 | H35 | 1.089624 |
| C15 | C17 | 1.384527 |
| C16 | C18 | 1.384870 |
| C16 | H36 | 1.080153 |
| C17 | C19 | 1.386204 |
| C17 | H37 | 1.081785 |
| C18 | C19 | 1.386651 |
| C18 | H38 | 1.081492 |
| C20 | H39 | 1.078026 |
| C21 | H40 | 1.078684 |
| C22 | C24 | 1.388406 |
| C22 | C23 | 1.386200 |
| C23 | C25 | 1.385886 |
| C23 | H41 | 1.081754 |
| C24 | C26 | 1.385873 |
| C24 | H42 | 1.081994 |
| C25 | C27 | 1.385343 |
| C25 | H43 | 1.080972 |
| C26 | C27 | 1.386034 |
| C26 | H44 | 1.081038 |
Solvation input
| CPCM Dielectric | -0.03419781Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2044.68905054 | Eh |
| Nuclear Repulsion | 2692.47905251 | Eh |
| Electronic Energy | -4737.16810305 | Eh |
| One Electron Energy | -8155.48639233 | Eh |
| Two Electron Energy | 3418.31828928 | Eh |
| Potential Energy | -4083.40370316 | Eh |
| Kinetic Energy | 2038.71465262 | Eh |
| Virial Ratio | 2.00293047 | |
| Dispersion correction | -0.024292100 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.57916 | -27.68366 | -1.10450 |
| y | 2.37683 | -1.13065 | 1.24618 |
| z | 10.00734 | -9.00652 | 1.00082 |
| μ [Debye] | 4.93825 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68905054 | Eh |
| Final Single Point Energy | -2044.71334263 | |
| CPCM Dielectric | -0.03419781 | Eh |
| Nuclear Repulsion | 2692.47905251 | Eh |
| Dispersion correction | -0.024292100 | Eh |
Report data
This HTML file
