GENERAL INFO
| Title: | difenoconazole_RS_CONF123_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209831 |
| 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 | 1.733535 |
| Cl2 | C27 | 1.732504 |
| O3 | C10 | 1.428552 |
| O3 | C9 | 1.396315 |
| O4 | C12 | 1.417892 |
| O4 | C9 | 1.395381 |
| O5 | C22 | 1.371354 |
| O5 | C19 | 1.364225 |
| N6 | C11 | 1.437882 |
| N6 | N7 | 1.335962 |
| N6 | C20 | 1.332721 |
| N7 | C21 | 1.306661 |
| N8 | C21 | 1.346306 |
| N8 | C20 | 1.310451 |
| C9 | C11 | 1.529367 |
| C9 | C13 | 1.527734 |
| C10 | C12 | 1.529510 |
| C10 | C14 | 1.512318 |
| C10 | H28 | 1.092766 |
| C11 | H29 | 1.088294 |
| C11 | H30 | 1.088033 |
| C12 | H32 | 1.094113 |
| C12 | H31 | 1.089440 |
| C13 | C15 | 1.393599 |
| C13 | C16 | 1.392171 |
| C14 | H35 | 1.091265 |
| C14 | H34 | 1.090325 |
| C14 | H33 | 1.090287 |
| C15 | C17 | 1.385178 |
| C16 | C18 | 1.384176 |
| C16 | H36 | 1.080996 |
| C17 | C19 | 1.385991 |
| C17 | H37 | 1.082218 |
| C18 | C19 | 1.386650 |
| C18 | H38 | 1.081693 |
| C20 | H39 | 1.078442 |
| C21 | H40 | 1.079064 |
| C22 | C24 | 1.388672 |
| C22 | C23 | 1.386775 |
| C23 | C25 | 1.385896 |
| C23 | H41 | 1.082317 |
| C24 | C26 | 1.385904 |
| C24 | H42 | 1.082443 |
| C25 | C27 | 1.385579 |
| C25 | H43 | 1.081522 |
| C26 | C27 | 1.386385 |
| C26 | H44 | 1.081161 |
Solvation input
| CPCM Dielectric | -0.03365573Eh |
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 | -2044.68889554 | Eh |
| Nuclear Repulsion | 2696.93414470 | Eh |
| Electronic Energy | -4741.62304024 | Eh |
| One Electron Energy | -8164.12494266 | Eh |
| Two Electron Energy | 3422.50190242 | Eh |
| Potential Energy | -4083.39853303 | Eh |
| Kinetic Energy | 2038.70963749 | Eh |
| Virial Ratio | 2.00293286 | |
| Dispersion correction | -0.024611890 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.45426 | -24.76293 | -1.30866 |
| y | -0.87638 | 2.05689 | 1.18051 |
| z | 9.82474 | -9.78545 | 0.03929 |
| μ [Debye] | 4.48089 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68889554 | Eh |
| Final Single Point Energy | -2044.71350743 | |
| CPCM Dielectric | -0.03365573 | Eh |
| Nuclear Repulsion | 2696.9341447 | Eh |
| Dispersion correction | -0.024611890 | Eh |
Report data
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