GENERAL INFO
| Title: | difenoconazole_RR_CONF10_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465366 |
| 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 | 1.734847 |
| Cl2 | C27 | 1.731859 |
| O3 | C9 | 1.392659 |
| O3 | C10 | 1.432971 |
| O4 | C12 | 1.419713 |
| O4 | C9 | 1.398331 |
| O5 | C19 | 1.361979 |
| O5 | C22 | 1.374881 |
| N6 | C11 | 1.446194 |
| N6 | C20 | 1.314101 |
| N6 | N7 | 1.344881 |
| N7 | C21 | 1.293930 |
| N8 | C20 | 1.324048 |
| N8 | H45 | 1.014253 |
| N8 | C21 | 1.355339 |
| C9 | C11 | 1.532467 |
| C9 | C13 | 1.529723 |
| C10 | C14 | 1.511298 |
| C10 | H28 | 1.092442 |
| C10 | C12 | 1.533411 |
| C11 | H29 | 1.087795 |
| C11 | H30 | 1.089337 |
| C12 | H31 | 1.088610 |
| C12 | H32 | 1.095599 |
| C13 | C16 | 1.393861 |
| C13 | C15 | 1.393885 |
| C14 | H33 | 1.090621 |
| C14 | H35 | 1.090996 |
| C14 | H34 | 1.089516 |
| C15 | C17 | 1.386170 |
| C16 | C18 | 1.381995 |
| C16 | H36 | 1.081006 |
| C17 | C19 | 1.385647 |
| C17 | H37 | 1.081993 |
| C18 | C19 | 1.387638 |
| C18 | H38 | 1.081412 |
| C20 | H39 | 1.077491 |
| C21 | H40 | 1.076671 |
| C22 | C23 | 1.384737 |
| C22 | C24 | 1.388047 |
| C23 | C25 | 1.386831 |
| C23 | H41 | 1.082127 |
| C24 | C26 | 1.384876 |
| C24 | H42 | 1.082585 |
| C25 | H43 | 1.081323 |
| C25 | C27 | 1.385164 |
| C26 | C27 | 1.386976 |
| C26 | H44 | 1.081326 |
Solvation input
| CPCM Dielectric | -0.11467923Eh |
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 | -2045.14044228 | Eh |
| Nuclear Repulsion | 2801.59256158 | Eh |
| Electronic Energy | -4846.73300386 | Eh |
| One Electron Energy | -8350.98763906 | Eh |
| Two Electron Energy | 3504.25463520 | Eh |
| Potential Energy | -4084.17122063 | Eh |
| Kinetic Energy | 2039.03077834 | Eh |
| Virial Ratio | 2.00299636 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.22483 | 13.50097 | -8.72387 |
| y | -10.40182 | 12.41181 | 2.00999 |
| z | 0.54670 | 0.08913 | 0.63584 |
| μ [Debye] | 22.81257 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14044228 | Eh |
| Dispersion correction | -0.02660203 | Eh |
| Final Single Point Energy | -2045.16704431 | Eh |
| CPCM Dielectric | -0.11467923 | Eh |
| Nuclear Repulsion | 2801.59256158 | Eh |
Report data
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