GENERAL INFO
| Title: | difenoconazole_RR_CONF83_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466313 |
| 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 | 1.733927 |
| Cl2 | C27 | 1.731720 |
| O3 | C10 | 1.432279 |
| O3 | C9 | 1.400263 |
| O4 | C12 | 1.423258 |
| O4 | C9 | 1.396900 |
| O5 | C19 | 1.359986 |
| O5 | C22 | 1.374554 |
| N6 | C20 | 1.324243 |
| N6 | C11 | 1.449113 |
| N6 | N7 | 1.337220 |
| N7 | H45 | 1.016498 |
| N7 | C21 | 1.318659 |
| N8 | C20 | 1.323091 |
| N8 | C21 | 1.323661 |
| C9 | C11 | 1.544863 |
| C9 | C13 | 1.521373 |
| C10 | C12 | 1.517520 |
| C10 | H28 | 1.090586 |
| C10 | C14 | 1.513395 |
| C11 | H29 | 1.087440 |
| C11 | H30 | 1.090032 |
| C12 | H31 | 1.094256 |
| C12 | H32 | 1.089378 |
| C13 | C16 | 1.391592 |
| C13 | C15 | 1.395120 |
| C14 | H35 | 1.090126 |
| C14 | H33 | 1.090472 |
| C14 | H34 | 1.091060 |
| C15 | C17 | 1.382993 |
| C16 | C18 | 1.384559 |
| C16 | H36 | 1.080107 |
| C17 | C19 | 1.388039 |
| C17 | H37 | 1.082014 |
| C18 | C19 | 1.386526 |
| C18 | H38 | 1.081290 |
| C20 | H39 | 1.078818 |
| C21 | H40 | 1.077843 |
| C22 | C23 | 1.387972 |
| C22 | C24 | 1.385003 |
| C23 | H41 | 1.082584 |
| C23 | C25 | 1.385380 |
| C24 | H42 | 1.082108 |
| C24 | C26 | 1.386618 |
| C25 | C27 | 1.386912 |
| C25 | H43 | 1.081320 |
| C26 | C27 | 1.385032 |
| C26 | H44 | 1.081260 |
Solvation input
| CPCM Dielectric | -0.12076842Eh |
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 | -2045.13167729 | Eh |
| Nuclear Repulsion | 2794.22467144 | Eh |
| Electronic Energy | -4839.35634872 | Eh |
| One Electron Energy | -8333.83129913 | Eh |
| Two Electron Energy | 3494.47495041 | Eh |
| Potential Energy | -4084.13775767 | Eh |
| Kinetic Energy | 2039.00608039 | Eh |
| Virial Ratio | 2.00300421 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.25581 | -16.16756 | 7.08825 |
| y | 6.76610 | -8.61882 | -1.85272 |
| z | -16.09986 | 14.13287 | -1.96699 |
| μ [Debye] | 19.28166 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13167729 | Eh |
| Dispersion correction | -0.02639927 | Eh |
| Final Single Point Energy | -2045.15807656 | Eh |
| CPCM Dielectric | -0.12076842 | Eh |
| Nuclear Repulsion | 2794.22467144 | Eh |
Report data
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