GENERAL INFO
| Title: | difenoconazole_RR_CONF115_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466402 |
| 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 | 1.734618 |
| Cl2 | C27 | 1.731924 |
| O3 | C10 | 1.431326 |
| O3 | C9 | 1.400113 |
| O4 | C9 | 1.398361 |
| O4 | C12 | 1.421739 |
| O5 | C22 | 1.376670 |
| O5 | C19 | 1.360662 |
| N6 | C20 | 1.314734 |
| N6 | C11 | 1.448726 |
| N6 | N7 | 1.345449 |
| N7 | C21 | 1.293500 |
| N8 | C20 | 1.324934 |
| N8 | C21 | 1.355449 |
| N8 | H45 | 1.013916 |
| C9 | C11 | 1.543862 |
| C9 | C13 | 1.522290 |
| C10 | C12 | 1.517601 |
| C10 | H28 | 1.090902 |
| C10 | C14 | 1.513887 |
| C11 | H29 | 1.087840 |
| C11 | H30 | 1.088793 |
| C12 | H32 | 1.089557 |
| C12 | H31 | 1.094475 |
| C13 | C15 | 1.393292 |
| C13 | C16 | 1.394183 |
| C14 | H34 | 1.090143 |
| C14 | H33 | 1.091211 |
| C14 | H35 | 1.090457 |
| C15 | C17 | 1.386711 |
| C16 | H36 | 1.080371 |
| C16 | C18 | 1.381726 |
| C17 | H37 | 1.081624 |
| C17 | C19 | 1.387254 |
| C18 | H38 | 1.081904 |
| C18 | C19 | 1.387650 |
| C20 | H39 | 1.078181 |
| C21 | H40 | 1.076730 |
| C22 | C23 | 1.387363 |
| C22 | C24 | 1.384185 |
| C23 | H41 | 1.082697 |
| C23 | C25 | 1.385066 |
| C24 | C26 | 1.387329 |
| C24 | H42 | 1.082094 |
| C25 | H43 | 1.081216 |
| C25 | C27 | 1.386836 |
| C26 | H44 | 1.081498 |
| C26 | C27 | 1.385059 |
Solvation input
| CPCM Dielectric | -0.12276458Eh |
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 | -2045.14188386 | Eh |
| Nuclear Repulsion | 2783.43652960 | Eh |
| Electronic Energy | -4828.57841346 | Eh |
| One Electron Energy | -8313.56364321 | Eh |
| Two Electron Energy | 3484.98522975 | Eh |
| Potential Energy | -4084.14984272 | Eh |
| Kinetic Energy | 2039.00795886 | Eh |
| Virial Ratio | 2.00300829 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.07442 | 25.30209 | -5.77232 |
| y | -2.97482 | 7.20383 | 4.22902 |
| z | -13.03766 | 13.67397 | 0.63631 |
| μ [Debye] | 18.26015 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14188386 | Eh |
| Dispersion correction | -0.02588732 | Eh |
| Final Single Point Energy | -2045.16777118 | Eh |
| CPCM Dielectric | -0.12276458 | Eh |
| Nuclear Repulsion | 2783.4365296 | Eh |
Report data
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