GENERAL INFO
| Title: | difenoconazole_RS_CONF106_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209841 |
| 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 | 1.735556 |
| Cl2 | C27 | 1.731686 |
| O3 | C10 | 1.430850 |
| O3 | C9 | 1.403338 |
| O4 | C12 | 1.417653 |
| O4 | C9 | 1.397801 |
| O5 | C22 | 1.371620 |
| O5 | C19 | 1.363139 |
| N6 | C11 | 1.438047 |
| N6 | N7 | 1.335098 |
| N6 | C20 | 1.334602 |
| N7 | C21 | 1.307159 |
| N8 | C21 | 1.346281 |
| N8 | C20 | 1.308949 |
| C9 | C11 | 1.539924 |
| C9 | C13 | 1.528500 |
| C10 | C12 | 1.521038 |
| C10 | C14 | 1.514149 |
| C10 | H28 | 1.091917 |
| C11 | H30 | 1.089278 |
| C11 | H29 | 1.087319 |
| C12 | H32 | 1.095328 |
| C12 | H31 | 1.089057 |
| C13 | C15 | 1.393410 |
| C13 | C16 | 1.392378 |
| C14 | H35 | 1.091580 |
| C14 | H34 | 1.090407 |
| C14 | H33 | 1.090286 |
| C15 | C17 | 1.386280 |
| C16 | C18 | 1.382194 |
| C16 | H36 | 1.079539 |
| C17 | C19 | 1.387113 |
| C17 | H37 | 1.081745 |
| C18 | C19 | 1.385674 |
| C18 | H38 | 1.081770 |
| C20 | H39 | 1.078934 |
| C21 | H40 | 1.078561 |
| C22 | C23 | 1.388357 |
| C22 | C24 | 1.386458 |
| C23 | C25 | 1.385694 |
| C23 | H41 | 1.082252 |
| C24 | C26 | 1.385776 |
| C24 | H42 | 1.082024 |
| C25 | C27 | 1.386344 |
| C25 | H43 | 1.081153 |
| C26 | C27 | 1.385558 |
| C26 | H44 | 1.081196 |
Solvation input
| CPCM Dielectric | -0.03489972Eh |
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 | -2044.68650518 | Eh |
| Nuclear Repulsion | 2773.83565958 | Eh |
| Electronic Energy | -4818.52216476 | Eh |
| One Electron Energy | -8318.82188074 | Eh |
| Two Electron Energy | 3500.29971598 | Eh |
| Potential Energy | -4083.39835337 | Eh |
| Kinetic Energy | 2038.71184820 | Eh |
| Virial Ratio | 2.00293060 | |
| Dispersion correction | -0.025756029 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.41244 | -31.42496 | 0.98749 |
| y | 2.21613 | -0.37184 | 1.84429 |
| z | -8.91572 | 9.00414 | 0.08842 |
| μ [Debye] | 5.32223 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68650518 | Eh |
| Final Single Point Energy | -2044.71226121 | |
| CPCM Dielectric | -0.03489972 | Eh |
| Nuclear Repulsion | 2773.83565958 | Eh |
| Dispersion correction | -0.025756029 | Eh |
Report data
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