GENERAL INFO
| Title: | difenoconazole_RS_CONF161_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209818 |
| 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 | 1.732972 |
| Cl2 | C27 | 1.731943 |
| O3 | C10 | 1.420923 |
| O3 | C9 | 1.389492 |
| O4 | C12 | 1.419143 |
| O4 | C9 | 1.406509 |
| O5 | C22 | 1.371412 |
| O5 | C19 | 1.363989 |
| N6 | C11 | 1.437966 |
| N6 | N7 | 1.335603 |
| N6 | C20 | 1.334641 |
| N7 | C21 | 1.306020 |
| N8 | C21 | 1.347255 |
| N8 | C20 | 1.310052 |
| C9 | C11 | 1.534181 |
| C9 | C13 | 1.525478 |
| C10 | C12 | 1.522686 |
| C10 | C14 | 1.507681 |
| C10 | H28 | 1.097128 |
| C11 | H30 | 1.089362 |
| C11 | H29 | 1.086669 |
| C12 | H31 | 1.095119 |
| C12 | H32 | 1.090671 |
| C13 | C15 | 1.394999 |
| C13 | C16 | 1.391778 |
| C14 | H34 | 1.091465 |
| C14 | H33 | 1.090101 |
| C14 | H35 | 1.089633 |
| C15 | C17 | 1.384297 |
| C16 | C18 | 1.384959 |
| C16 | H36 | 1.080210 |
| C17 | C19 | 1.386445 |
| C17 | H37 | 1.081809 |
| C18 | C19 | 1.386393 |
| C18 | H38 | 1.081743 |
| C20 | H39 | 1.077911 |
| C21 | H40 | 1.078680 |
| C22 | C23 | 1.388592 |
| C22 | C24 | 1.386687 |
| C23 | C25 | 1.385848 |
| C23 | H41 | 1.082209 |
| C24 | C26 | 1.385712 |
| C24 | H42 | 1.081995 |
| C25 | C27 | 1.386284 |
| C25 | H43 | 1.081157 |
| C26 | C27 | 1.385619 |
| C26 | H44 | 1.081174 |
Solvation input
| CPCM Dielectric | -0.03427354Eh |
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 | -2044.68911377 | Eh |
| Nuclear Repulsion | 2694.13516305 | Eh |
| Electronic Energy | -4738.82427682 | Eh |
| One Electron Energy | -8158.79850942 | Eh |
| Two Electron Energy | 3419.97423260 | Eh |
| Potential Energy | -4083.40301899 | Eh |
| Kinetic Energy | 2038.71390522 | Eh |
| Virial Ratio | 2.00293087 | |
| Dispersion correction | -0.024301434 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.60845 | -27.73864 | -1.13019 |
| y | 4.37493 | -2.90037 | 1.47456 |
| z | 8.60689 | -7.76333 | 0.84356 |
| μ [Debye] | 5.18629 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68911377 | Eh |
| Final Single Point Energy | -2044.7134152 | |
| CPCM Dielectric | -0.03427354 | Eh |
| Nuclear Repulsion | 2694.13516305 | Eh |
| Dispersion correction | -0.024301434 | Eh |
Report data
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