GENERAL INFO
| Title: | difenoconazole_RR_CONF123_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465378 |
| 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 | 1.734169 |
| Cl2 | C27 | 1.732050 |
| O3 | C9 | 1.400163 |
| O3 | C10 | 1.431349 |
| O4 | C9 | 1.397721 |
| O4 | C12 | 1.420968 |
| O5 | C22 | 1.376636 |
| O5 | C19 | 1.360607 |
| N6 | N7 | 1.346161 |
| N6 | C20 | 1.314904 |
| N6 | C11 | 1.448200 |
| N7 | C21 | 1.293574 |
| N8 | H45 | 1.014376 |
| N8 | C21 | 1.355782 |
| N8 | C20 | 1.325269 |
| C9 | C11 | 1.544709 |
| C9 | C13 | 1.521550 |
| C10 | H28 | 1.090891 |
| C10 | C14 | 1.514206 |
| C10 | C12 | 1.517308 |
| C11 | H29 | 1.088934 |
| C11 | H30 | 1.088172 |
| C12 | H31 | 1.094382 |
| C12 | H32 | 1.089508 |
| C13 | C16 | 1.395174 |
| C13 | C15 | 1.392306 |
| C14 | H33 | 1.090421 |
| C14 | H35 | 1.090176 |
| C14 | H34 | 1.091440 |
| C15 | C17 | 1.387361 |
| C16 | H36 | 1.080557 |
| C16 | C18 | 1.381099 |
| C17 | H37 | 1.081483 |
| C17 | C19 | 1.386800 |
| C18 | H38 | 1.081930 |
| C18 | C19 | 1.388491 |
| C20 | H39 | 1.078263 |
| C21 | H40 | 1.076737 |
| C22 | C23 | 1.387367 |
| C22 | C24 | 1.384437 |
| C23 | H41 | 1.082628 |
| C23 | C25 | 1.385385 |
| C24 | H42 | 1.082145 |
| C24 | C26 | 1.386941 |
| C25 | C27 | 1.387149 |
| C25 | H43 | 1.081387 |
| C26 | C27 | 1.385312 |
| C26 | H44 | 1.081306 |
Solvation input
| CPCM Dielectric | -0.12187837Eh |
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 | -2045.14143476 | Eh |
| Nuclear Repulsion | 2788.03551714 | Eh |
| Electronic Energy | -4833.17695190 | Eh |
| One Electron Energy | -8322.75195680 | Eh |
| Two Electron Energy | 3489.57500489 | Eh |
| Potential Energy | -4084.14421523 | Eh |
| Kinetic Energy | 2039.00278046 | Eh |
| Virial Ratio | 2.00301062 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.45375 | 21.94054 | -5.51322 |
| y | -10.64857 | 14.41747 | 3.76890 |
| z | 12.67905 | -10.00937 | 2.66968 |
| μ [Debye] | 18.28106 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14143476 | Eh |
| Dispersion correction | -0.02605792 | Eh |
| Final Single Point Energy | -2045.16749269 | Eh |
| CPCM Dielectric | -0.12187837 | Eh |
| Nuclear Repulsion | 2788.03551714 | Eh |
Report data
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