GENERAL INFO
| Title: | difenoconazole_RR_CONF56_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465273 |
| 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 | 1.734688 |
| Cl2 | C27 | 1.732087 |
| O3 | C9 | 1.400698 |
| O3 | C10 | 1.436586 |
| O4 | C9 | 1.394125 |
| O4 | C12 | 1.418897 |
| O5 | C22 | 1.374916 |
| O5 | C19 | 1.361616 |
| N6 | C11 | 1.449736 |
| N6 | C20 | 1.324515 |
| N6 | N7 | 1.337376 |
| N7 | H45 | 1.016555 |
| N7 | C21 | 1.318684 |
| N8 | C20 | 1.322702 |
| N8 | C21 | 1.323813 |
| C9 | C11 | 1.536921 |
| C9 | C13 | 1.526986 |
| C10 | H28 | 1.094136 |
| C10 | C14 | 1.507453 |
| C10 | C12 | 1.520203 |
| C11 | H29 | 1.087518 |
| C11 | H30 | 1.089622 |
| C12 | H31 | 1.088360 |
| C12 | H32 | 1.096379 |
| C13 | C15 | 1.393809 |
| C13 | C16 | 1.393324 |
| C14 | H34 | 1.089733 |
| C14 | H35 | 1.090675 |
| C14 | H33 | 1.090677 |
| C15 | C17 | 1.386149 |
| C16 | H36 | 1.080167 |
| C16 | C18 | 1.382032 |
| C17 | H37 | 1.081710 |
| C17 | C19 | 1.387465 |
| C18 | H38 | 1.081839 |
| C18 | C19 | 1.386723 |
| C20 | H39 | 1.078631 |
| C21 | H40 | 1.077863 |
| C22 | C24 | 1.388185 |
| C22 | C23 | 1.384619 |
| C23 | C25 | 1.386893 |
| C23 | H41 | 1.082197 |
| C24 | H42 | 1.082640 |
| C24 | C26 | 1.385165 |
| C25 | C27 | 1.384941 |
| C25 | H43 | 1.081274 |
| C26 | H44 | 1.081367 |
| C26 | C27 | 1.386906 |
Solvation input
| CPCM Dielectric | -0.11709417Eh |
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 | -2045.13229936 | Eh |
| Nuclear Repulsion | 2791.54899851 | Eh |
| Electronic Energy | -4836.68129787 | Eh |
| One Electron Energy | -8328.68727786 | Eh |
| Two Electron Energy | 3492.00597999 | Eh |
| Potential Energy | -4084.13498373 | Eh |
| Kinetic Energy | 2039.00268436 | Eh |
| Virial Ratio | 2.00300618 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.97645 | -21.72031 | 8.25614 |
| y | 2.39776 | -3.10341 | -0.70564 |
| z | -18.89713 | 18.07494 | -0.82219 |
| μ [Debye] | 21.16537 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13229936 | Eh |
| Dispersion correction | -0.02633791 | Eh |
| Final Single Point Energy | -2045.15863727 | Eh |
| CPCM Dielectric | -0.11709417 | Eh |
| Nuclear Repulsion | 2791.54899851 | Eh |
Report data
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