GENERAL INFO
| Title: | difenoconazole_RR_CONF41_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210171 |
| 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 | 1.730693 |
| Cl2 | C27 | 1.731645 |
| O3 | C10 | 1.428116 |
| O3 | C9 | 1.391661 |
| O4 | C12 | 1.415722 |
| O4 | C9 | 1.398748 |
| O5 | C22 | 1.369034 |
| O5 | C19 | 1.359965 |
| N6 | C11 | 1.437420 |
| N6 | C20 | 1.335922 |
| N6 | N7 | 1.334552 |
| N7 | C21 | 1.308039 |
| N8 | C21 | 1.348157 |
| N8 | C20 | 1.310047 |
| C9 | C11 | 1.531953 |
| C9 | C13 | 1.529759 |
| C10 | C12 | 1.534514 |
| C10 | C14 | 1.511642 |
| C10 | H28 | 1.093512 |
| C11 | H30 | 1.090444 |
| C11 | H29 | 1.089101 |
| C12 | H32 | 1.096499 |
| C12 | H31 | 1.089335 |
| C13 | C16 | 1.395059 |
| C13 | C15 | 1.392425 |
| C14 | H35 | 1.091919 |
| C14 | H33 | 1.090936 |
| C14 | H34 | 1.089891 |
| C15 | C17 | 1.388900 |
| C16 | C18 | 1.380802 |
| C16 | H36 | 1.081574 |
| C17 | C19 | 1.385502 |
| C17 | H37 | 1.081726 |
| C18 | C19 | 1.387248 |
| C18 | H38 | 1.082178 |
| C20 | H39 | 1.078611 |
| C21 | H40 | 1.079054 |
| C22 | C24 | 1.388769 |
| C22 | C23 | 1.385382 |
| C23 | C25 | 1.386679 |
| C23 | H41 | 1.082295 |
| C24 | C26 | 1.384946 |
| C24 | H42 | 1.082634 |
| C25 | C27 | 1.385200 |
| C25 | H43 | 1.081429 |
| C26 | C27 | 1.386926 |
| C26 | H44 | 1.081497 |
Solvation input
| CPCM Dielectric | -0.03003310Eh |
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 | -2044.69511521 | Eh |
| Nuclear Repulsion | 2801.62305361 | Eh |
| Electronic Energy | -4846.31816883 | Eh |
| One Electron Energy | -8374.64495015 | Eh |
| Two Electron Energy | 3528.32678132 | Eh |
| Potential Energy | -4083.40193381 | Eh |
| Kinetic Energy | 2038.70681860 | Eh |
| Virial Ratio | 2.00293730 | |
| Dispersion correction | -0.026181189 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.59144 | -23.22357 | 1.36788 |
| y | -8.60059 | 6.43406 | -2.16652 |
| z | -6.05236 | 5.09892 | -0.95344 |
| μ [Debye] | 6.94891 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69511521 | Eh |
| Final Single Point Energy | -2044.7212964 | |
| CPCM Dielectric | -0.0300331 | Eh |
| Nuclear Repulsion | 2801.62305361 | Eh |
| Dispersion correction | -0.026181189 | Eh |
Report data
This HTML file
