GENERAL INFO
| Title: | difenoconazole_RS_CONF149_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209823 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.732419 |
| Cl2 | C27 | 1.731797 |
| O3 | C10 | 1.431656 |
| O3 | C9 | 1.400876 |
| O4 | C12 | 1.415393 |
| O4 | C9 | 1.392454 |
| O5 | C22 | 1.370954 |
| O5 | C19 | 1.363414 |
| N6 | C11 | 1.438087 |
| N6 | N7 | 1.335266 |
| N6 | C20 | 1.333506 |
| N7 | C21 | 1.306527 |
| N8 | C21 | 1.346730 |
| N8 | C20 | 1.310612 |
| C9 | C11 | 1.528178 |
| C9 | C13 | 1.528017 |
| C10 | C12 | 1.530791 |
| C10 | C14 | 1.511850 |
| C10 | H28 | 1.092922 |
| C11 | H29 | 1.089521 |
| C11 | H30 | 1.087379 |
| C12 | H32 | 1.095167 |
| C12 | H31 | 1.089503 |
| C13 | C15 | 1.394421 |
| C13 | C16 | 1.391875 |
| C14 | H33 | 1.091221 |
| C14 | H35 | 1.090488 |
| C14 | H34 | 1.090219 |
| C15 | C17 | 1.384483 |
| C16 | C18 | 1.384616 |
| C16 | H36 | 1.080649 |
| C17 | C19 | 1.386414 |
| C17 | H37 | 1.081812 |
| C18 | C19 | 1.386865 |
| C18 | H38 | 1.081615 |
| C20 | H39 | 1.077728 |
| C21 | H40 | 1.078697 |
| C22 | C23 | 1.388519 |
| C22 | C24 | 1.386783 |
| C23 | C25 | 1.385864 |
| C23 | H41 | 1.082163 |
| C24 | C26 | 1.385508 |
| C24 | H42 | 1.082029 |
| C25 | C27 | 1.386158 |
| C25 | H43 | 1.081157 |
| C26 | C27 | 1.385642 |
| C26 | H44 | 1.081174 |
Solvation input
| CPCM Dielectric | -0.03594999Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| 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 | -2044.68966158 | Eh |
| Nuclear Repulsion | 2694.11723404 | Eh |
| Electronic Energy | -4738.80689562 | Eh |
| One Electron Energy | -8158.60978951 | Eh |
| Two Electron Energy | 3419.80289389 | Eh |
| Potential Energy | -4083.39962008 | Eh |
| Kinetic Energy | 2038.70995849 | Eh |
| Virial Ratio | 2.00293308 | |
| Dispersion correction | -0.024448867 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.23889 | -24.83916 | -1.60027 |
| y | -4.72308 | 5.27450 | 0.55141 |
| z | -9.65758 | 8.19808 | -1.45950 |
| μ [Debye] | 5.68082 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68966158 | Eh |
| Final Single Point Energy | -2044.71411045 | |
| CPCM Dielectric | -0.03594999 | Eh |
| Nuclear Repulsion | 2694.11723404 | Eh |
| Dispersion correction | -0.024448867 | Eh |
Report data
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