GENERAL INFO
| Title: | difenoconazole_RR_CONF72_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466436 |
| 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 | 1.735639 |
| Cl2 | C27 | 1.732145 |
| O3 | C9 | 1.390484 |
| O3 | C10 | 1.430115 |
| O4 | C9 | 1.409107 |
| O4 | C12 | 1.421254 |
| O5 | C19 | 1.359785 |
| O5 | C22 | 1.373412 |
| N6 | C11 | 1.447629 |
| N6 | C20 | 1.314511 |
| N6 | N7 | 1.344555 |
| N7 | C21 | 1.293786 |
| N8 | C21 | 1.355415 |
| N8 | H45 | 1.014326 |
| N8 | C20 | 1.325024 |
| C9 | C11 | 1.544302 |
| C9 | C13 | 1.522827 |
| C10 | C14 | 1.506047 |
| C10 | C12 | 1.514726 |
| C10 | H28 | 1.097117 |
| C11 | H29 | 1.088857 |
| C11 | H30 | 1.089120 |
| C12 | H32 | 1.095336 |
| C12 | H31 | 1.089247 |
| C13 | C15 | 1.393143 |
| C13 | C16 | 1.396050 |
| C14 | H35 | 1.090505 |
| C14 | H33 | 1.089592 |
| C14 | H34 | 1.090036 |
| C15 | C17 | 1.389727 |
| C16 | C18 | 1.378830 |
| C16 | H36 | 1.080245 |
| C17 | H37 | 1.081617 |
| C17 | C19 | 1.385285 |
| C18 | C19 | 1.388096 |
| C18 | H38 | 1.081828 |
| C20 | H39 | 1.078228 |
| C21 | H40 | 1.076879 |
| C22 | C24 | 1.385297 |
| C22 | C23 | 1.387896 |
| C23 | C25 | 1.385721 |
| C23 | H41 | 1.082424 |
| C24 | H42 | 1.082072 |
| C24 | C26 | 1.386118 |
| C25 | H43 | 1.081371 |
| C25 | C27 | 1.386697 |
| C26 | C27 | 1.385079 |
| C26 | H44 | 1.081183 |
Solvation input
| CPCM Dielectric | -0.12006610Eh |
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 | -2045.14124352 | Eh |
| Nuclear Repulsion | 2788.35758533 | Eh |
| Electronic Energy | -4833.49882885 | Eh |
| One Electron Energy | -8323.91036478 | Eh |
| Two Electron Energy | 3490.41153594 | Eh |
| Potential Energy | -4084.15243912 | Eh |
| Kinetic Energy | 2039.01119560 | Eh |
| Virial Ratio | 2.00300638 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.43752 | 22.52512 | -5.91240 |
| y | -13.65362 | 17.10350 | 3.44988 |
| z | 7.54175 | -5.58383 | 1.95792 |
| μ [Debye] | 18.09710 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14124352 | Eh |
| Dispersion correction | -0.02530432 | Eh |
| Final Single Point Energy | -2045.16654784 | Eh |
| CPCM Dielectric | -0.1200661 | Eh |
| Nuclear Repulsion | 2788.35758533 | Eh |
Report data
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