GENERAL INFO
| Title: | difenoconazole_RS_CONF63_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209874 |
| 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 | 1.734178 |
| Cl2 | C27 | 1.732159 |
| O3 | C10 | 1.422932 |
| O3 | C9 | 1.391350 |
| O4 | C12 | 1.416829 |
| O4 | C9 | 1.402753 |
| O5 | C22 | 1.365984 |
| O5 | C19 | 1.360032 |
| N6 | C11 | 1.437269 |
| N6 | C20 | 1.335348 |
| N6 | N7 | 1.334866 |
| N7 | C21 | 1.308461 |
| N8 | C21 | 1.348086 |
| N8 | C20 | 1.310427 |
| C9 | C11 | 1.537618 |
| C9 | C13 | 1.526033 |
| C10 | C12 | 1.519003 |
| C10 | C14 | 1.507792 |
| C10 | H28 | 1.097554 |
| C11 | H30 | 1.088913 |
| C11 | H29 | 1.088582 |
| C12 | H31 | 1.095676 |
| C12 | H32 | 1.090539 |
| C13 | C15 | 1.394891 |
| C13 | C16 | 1.392484 |
| C14 | H33 | 1.091291 |
| C14 | H35 | 1.090489 |
| C14 | H34 | 1.090097 |
| C15 | C17 | 1.384530 |
| C16 | C18 | 1.385235 |
| C16 | H36 | 1.080658 |
| C17 | C19 | 1.386715 |
| C17 | H37 | 1.082040 |
| C18 | C19 | 1.386841 |
| C18 | H38 | 1.082122 |
| C20 | H39 | 1.078640 |
| C21 | H40 | 1.079097 |
| C22 | C24 | 1.388502 |
| C22 | C23 | 1.387751 |
| C23 | C25 | 1.385072 |
| C23 | H41 | 1.082386 |
| C24 | C26 | 1.386326 |
| C24 | H42 | 1.082457 |
| C25 | C27 | 1.385864 |
| C25 | H43 | 1.081547 |
| C26 | C27 | 1.385916 |
| C26 | H44 | 1.081419 |
Solvation input
| CPCM Dielectric | -0.02824445Eh |
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 | -2044.69925897 | Eh |
| Nuclear Repulsion | 2688.87180126 | Eh |
| Electronic Energy | -4733.57106023 | Eh |
| One Electron Energy | -8148.14826738 | Eh |
| Two Electron Energy | 3414.57720715 | Eh |
| Potential Energy | -4083.38756661 | Eh |
| Kinetic Energy | 2038.68830764 | Eh |
| Virial Ratio | 2.00294844 | |
| Dispersion correction | -0.024323801 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.20197 | -26.10870 | -0.90674 |
| y | -0.05265 | 1.02710 | 0.97445 |
| z | 8.84192 | -8.84337 | -0.00145 |
| μ [Debye] | 3.38329 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69925897 | Eh |
| Final Single Point Energy | -2044.72358277 | |
| CPCM Dielectric | -0.02824445 | Eh |
| Nuclear Repulsion | 2688.87180126 | Eh |
| Dispersion correction | -0.024323801 | Eh |
Report data
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