GENERAL INFO
| Title: | difenoconazole_RR_CONF80_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438485 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.732465 |
| Cl2 | C27 | 1.731766 |
| O3 | C10 | 1.423582 |
| O3 | C9 | 1.389705 |
| O4 | C9 | 1.396775 |
| O4 | C12 | 1.416359 |
| O5 | C19 | 1.359964 |
| O5 | C22 | 1.368979 |
| N6 | N7 | 1.334339 |
| N6 | C20 | 1.335553 |
| N6 | C11 | 1.437971 |
| N7 | C21 | 1.307048 |
| N8 | C21 | 1.348245 |
| N8 | C20 | 1.310457 |
| C9 | C11 | 1.529706 |
| C9 | C13 | 1.528482 |
| C10 | C14 | 1.513100 |
| C10 | H28 | 1.092929 |
| C10 | C12 | 1.536833 |
| C11 | H30 | 1.089815 |
| C11 | H29 | 1.087595 |
| C12 | H31 | 1.089755 |
| C12 | H32 | 1.095960 |
| C13 | C16 | 1.392953 |
| C13 | C15 | 1.393337 |
| C14 | H35 | 1.090163 |
| C14 | H33 | 1.091472 |
| C14 | H34 | 1.091209 |
| C15 | C17 | 1.386611 |
| C16 | H36 | 1.081372 |
| C16 | C18 | 1.382555 |
| C17 | H37 | 1.081994 |
| C17 | C19 | 1.387310 |
| C18 | H38 | 1.082058 |
| C18 | C19 | 1.386497 |
| C20 | H39 | 1.078092 |
| C21 | H40 | 1.078921 |
| C22 | C24 | 1.385838 |
| C22 | C23 | 1.388861 |
| C23 | C25 | 1.385075 |
| C23 | H41 | 1.082637 |
| C24 | C26 | 1.386364 |
| C24 | H42 | 1.082354 |
| C25 | H43 | 1.081432 |
| C25 | C27 | 1.386548 |
| C26 | C27 | 1.385374 |
| C26 | H44 | 1.081435 |
Solvation input
| CPCM Dielectric | -0.03051734Eh |
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 | -2044.69810760 | Eh |
| Nuclear Repulsion | 2720.20908304 | Eh |
| Electronic Energy | -4764.90719064 | Eh |
| One Electron Energy | -8210.92543020 | Eh |
| Two Electron Energy | 3446.01823956 | Eh |
| Potential Energy | -4083.41167398 | Eh |
| Kinetic Energy | 2038.71356639 | Eh |
| Virial Ratio | 2.00293545 | |
| Dispersion correction | -0.024716757 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.71995 | -27.21718 | -0.49723 |
| y | -5.27575 | 3.80876 | -1.46699 |
| z | -9.58589 | 7.65629 | -1.92960 |
| μ [Debye] | 6.28943 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.6981076 | Eh |
| Final Single Point Energy | -2044.72282435 | |
| CPCM Dielectric | -0.03051734 | Eh |
| Nuclear Repulsion | 2720.20908304 | Eh |
| Dispersion correction | -0.024716757 | Eh |
Report data
This HTML file
