GENERAL INFO
| Title: | difenoconazole_RR_CONF40_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465269 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H18Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.734841 |
| Cl2 | C27 | 1.732121 |
| O3 | C10 | 1.435145 |
| O3 | C9 | 1.400171 |
| O4 | C12 | 1.418340 |
| O4 | C9 | 1.394552 |
| O5 | C19 | 1.360885 |
| O5 | C22 | 1.375511 |
| N6 | C11 | 1.446927 |
| N6 | C20 | 1.323509 |
| N6 | N7 | 1.336045 |
| N7 | H45 | 1.015794 |
| N7 | C21 | 1.318575 |
| N8 | C21 | 1.323917 |
| N8 | C20 | 1.322888 |
| C9 | C11 | 1.530427 |
| C9 | C13 | 1.524687 |
| C10 | H28 | 1.093465 |
| C10 | C14 | 1.509186 |
| C10 | C12 | 1.526117 |
| C11 | H30 | 1.087237 |
| C11 | H29 | 1.089372 |
| C12 | H32 | 1.096003 |
| C12 | H31 | 1.088253 |
| C13 | C15 | 1.393664 |
| C13 | C16 | 1.392626 |
| C14 | H34 | 1.090803 |
| C14 | H35 | 1.090591 |
| C14 | H33 | 1.089903 |
| C15 | C17 | 1.386110 |
| C16 | C18 | 1.381611 |
| C16 | H36 | 1.080404 |
| C17 | H37 | 1.081841 |
| C17 | C19 | 1.387353 |
| C18 | C19 | 1.387289 |
| C18 | H38 | 1.081956 |
| C20 | H39 | 1.078265 |
| C21 | H40 | 1.077898 |
| C22 | C23 | 1.384997 |
| C22 | C24 | 1.388149 |
| C23 | H41 | 1.082181 |
| C23 | C25 | 1.386929 |
| C24 | H42 | 1.082607 |
| C24 | C26 | 1.385157 |
| C25 | H43 | 1.081358 |
| C25 | C27 | 1.385374 |
| C26 | H44 | 1.081329 |
| C26 | C27 | 1.386797 |
Solvation input
| CPCM Dielectric | -0.11742289Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| 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 | -2045.13409170 | Eh |
| Nuclear Repulsion | 2740.46064137 | Eh |
| Electronic Energy | -4785.59473307 | Eh |
| One Electron Energy | -8227.06528541 | Eh |
| Two Electron Energy | 3441.47055235 | Eh |
| Potential Energy | -4084.14700783 | Eh |
| Kinetic Energy | 2039.01291613 | Eh |
| Virial Ratio | 2.00300203 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.98561 | -19.21439 | 8.77122 |
| y | 4.68970 | -5.56539 | -0.87568 |
| z | -19.34886 | 17.85629 | -1.49257 |
| μ [Debye] | 22.72442 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.1340917 | Eh |
| Dispersion correction | -0.02534375 | Eh |
| Final Single Point Energy | -2045.15943545 | Eh |
| CPCM Dielectric | -0.11742289 | Eh |
| Nuclear Repulsion | 2740.46064137 | Eh |
Report data
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