GENERAL INFO
| Title: | difenoconazole_RS_CONF129_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209923 |
| 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 | 1.734405 |
| Cl2 | C27 | 1.731516 |
| O3 | C10 | 1.430090 |
| O3 | C9 | 1.396922 |
| O4 | C12 | 1.414687 |
| O4 | C9 | 1.393565 |
| O5 | C22 | 1.369164 |
| O5 | C19 | 1.359741 |
| N6 | C11 | 1.437702 |
| N6 | C20 | 1.335676 |
| N6 | N7 | 1.333450 |
| N7 | C21 | 1.308591 |
| N8 | C21 | 1.347560 |
| N8 | C20 | 1.309934 |
| C9 | C11 | 1.534992 |
| C9 | C13 | 1.528580 |
| C10 | C12 | 1.533951 |
| C10 | C14 | 1.511941 |
| C10 | H28 | 1.094084 |
| C11 | H30 | 1.090026 |
| C11 | H29 | 1.088241 |
| C12 | H32 | 1.094969 |
| C12 | H31 | 1.090327 |
| C13 | C15 | 1.393988 |
| C13 | C16 | 1.391653 |
| C14 | H34 | 1.091682 |
| C14 | H35 | 1.090696 |
| C14 | H33 | 1.090631 |
| C15 | C17 | 1.384526 |
| C16 | C18 | 1.384002 |
| C16 | H36 | 1.080506 |
| C17 | C19 | 1.387216 |
| C17 | H37 | 1.082165 |
| C18 | C19 | 1.386964 |
| C18 | H38 | 1.081749 |
| C20 | H39 | 1.079139 |
| C21 | H40 | 1.079065 |
| C22 | C23 | 1.388596 |
| C22 | C24 | 1.385709 |
| C23 | C25 | 1.385020 |
| C23 | H41 | 1.082634 |
| C24 | C26 | 1.386470 |
| C24 | H42 | 1.082313 |
| C25 | C27 | 1.386788 |
| C25 | H43 | 1.081439 |
| C26 | C27 | 1.385383 |
| C26 | H44 | 1.081447 |
Solvation input
| CPCM Dielectric | -0.03040802Eh |
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 | -2044.69772911 | Eh |
| Nuclear Repulsion | 2759.89920567 | Eh |
| Electronic Energy | -4804.59693478 | Eh |
| One Electron Energy | -8290.66442624 | Eh |
| Two Electron Energy | 3486.06749145 | Eh |
| Potential Energy | -4083.40087438 | Eh |
| Kinetic Energy | 2038.70314526 | Eh |
| Virial Ratio | 2.00294039 | |
| Dispersion correction | -0.025304877 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.28901 | -23.67107 | 0.61793 |
| y | 1.98748 | -0.20956 | 1.77792 |
| z | -8.97218 | 8.71089 | -0.26129 |
| μ [Debye] | 4.83016 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69772911 | Eh |
| Final Single Point Energy | -2044.72303399 | |
| CPCM Dielectric | -0.03040802 | Eh |
| Nuclear Repulsion | 2759.89920567 | Eh |
| Dispersion correction | -0.025304877 | Eh |
Report data
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