GENERAL INFO
| Title: | difenoconazole_RS_CONF100_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209844 |
| 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 | 1.733333 |
| Cl2 | C27 | 1.731962 |
| O3 | C10 | 1.426956 |
| O3 | C9 | 1.396794 |
| O4 | C12 | 1.416888 |
| O4 | C9 | 1.404965 |
| O5 | C22 | 1.372291 |
| O5 | C19 | 1.365946 |
| N6 | C11 | 1.438399 |
| N6 | N7 | 1.336704 |
| N6 | C20 | 1.334503 |
| N7 | C21 | 1.307543 |
| N8 | C21 | 1.346880 |
| N8 | C20 | 1.310494 |
| C9 | C11 | 1.536170 |
| C9 | C13 | 1.524300 |
| C10 | C12 | 1.515573 |
| C10 | C14 | 1.506724 |
| C10 | H28 | 1.096861 |
| C11 | H29 | 1.089377 |
| C11 | H30 | 1.086776 |
| C12 | H31 | 1.097041 |
| C12 | H32 | 1.089815 |
| C13 | C15 | 1.393973 |
| C13 | C16 | 1.391982 |
| C14 | H34 | 1.091145 |
| C14 | H33 | 1.090065 |
| C14 | H35 | 1.089680 |
| C15 | C17 | 1.385312 |
| C16 | C18 | 1.383992 |
| C16 | H36 | 1.080259 |
| C17 | C19 | 1.385585 |
| C17 | H37 | 1.081672 |
| C18 | C19 | 1.386214 |
| C18 | H38 | 1.081811 |
| C20 | H39 | 1.077970 |
| C21 | H40 | 1.078783 |
| C22 | C23 | 1.388907 |
| C22 | C24 | 1.386657 |
| C23 | C25 | 1.385286 |
| C23 | H41 | 1.082410 |
| C24 | C26 | 1.386071 |
| C24 | H42 | 1.082261 |
| C25 | C27 | 1.386327 |
| C25 | H43 | 1.081274 |
| C26 | C27 | 1.385623 |
| C26 | H44 | 1.081263 |
Solvation input
| CPCM Dielectric | -0.03465139Eh |
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 | -2044.69028766 | Eh |
| Nuclear Repulsion | 2694.23784207 | Eh |
| Electronic Energy | -4738.92812972 | Eh |
| One Electron Energy | -8158.98476859 | Eh |
| Two Electron Energy | 3420.05663887 | Eh |
| Potential Energy | -4083.38569298 | Eh |
| Kinetic Energy | 2038.69540532 | Eh |
| Virial Ratio | 2.00294055 | |
| Dispersion correction | -0.024466886 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.99773 | -26.89430 | -0.89657 |
| y | -4.96566 | 5.31859 | 0.35293 |
| z | -11.75597 | 10.07272 | -1.68325 |
| μ [Debye] | 4.92986 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69028766 | Eh |
| Final Single Point Energy | -2044.71475454 | |
| CPCM Dielectric | -0.03465139 | Eh |
| Nuclear Repulsion | 2694.23784207 | Eh |
| Dispersion correction | -0.024466886 | Eh |
Report data
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