GENERAL INFO
| Title: | difenoconazole_RS_CONF52_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209885 |
| 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 | 1.730909 |
| Cl2 | C27 | 1.732737 |
| O3 | C10 | 1.423026 |
| O3 | C9 | 1.385520 |
| O4 | C12 | 1.420641 |
| O4 | C9 | 1.401631 |
| O5 | C22 | 1.366533 |
| O5 | C19 | 1.364247 |
| N6 | C11 | 1.438030 |
| N6 | C20 | 1.335626 |
| N6 | N7 | 1.334832 |
| N7 | C21 | 1.307716 |
| N8 | C21 | 1.347923 |
| N8 | C20 | 1.309753 |
| C9 | C11 | 1.530638 |
| C9 | C13 | 1.530311 |
| C10 | C12 | 1.538854 |
| C10 | C14 | 1.507843 |
| C10 | H28 | 1.096496 |
| C11 | H30 | 1.090458 |
| C11 | H29 | 1.089147 |
| C12 | H32 | 1.092921 |
| C12 | H31 | 1.092236 |
| C13 | C16 | 1.394486 |
| C13 | C15 | 1.392831 |
| C14 | H34 | 1.091164 |
| C14 | H33 | 1.090529 |
| C14 | H35 | 1.090395 |
| C15 | C17 | 1.387949 |
| C16 | C18 | 1.381899 |
| C16 | H36 | 1.081393 |
| C17 | C19 | 1.382673 |
| C17 | H37 | 1.082023 |
| C18 | C19 | 1.387200 |
| C18 | H38 | 1.082180 |
| C20 | H39 | 1.078628 |
| C21 | H40 | 1.079120 |
| C22 | C24 | 1.389141 |
| C22 | C23 | 1.387012 |
| C23 | C25 | 1.385759 |
| C23 | H41 | 1.082314 |
| C24 | C26 | 1.385737 |
| C24 | H42 | 1.082564 |
| C25 | C27 | 1.385632 |
| C25 | H43 | 1.081436 |
| C26 | C27 | 1.385920 |
| C26 | H44 | 1.081500 |
Solvation input
| CPCM Dielectric | -0.02890381Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2044.69615189 | Eh |
| Nuclear Repulsion | 2773.79360066 | Eh |
| Electronic Energy | -4818.48975256 | Eh |
| One Electron Energy | -8318.81116271 | Eh |
| Two Electron Energy | 3500.32141016 | Eh |
| Potential Energy | -4083.40460060 | Eh |
| Kinetic Energy | 2038.70844871 | Eh |
| Virial Ratio | 2.00293701 | |
| Dispersion correction | -0.025454881 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.35065 | -26.09098 | 1.25968 |
| y | 10.37404 | -8.08851 | 2.28553 |
| z | 3.93197 | -3.34620 | 0.58578 |
| μ [Debye] | 6.79834 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69615189 | Eh |
| Final Single Point Energy | -2044.72160677 | |
| CPCM Dielectric | -0.02890381 | Eh |
| Nuclear Repulsion | 2773.79360066 | Eh |
| Dispersion correction | -0.025454881 | Eh |
Report data
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