GENERAL INFO
| Title: | difenoconazole_RS_CONF101_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209947 |
| 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 | 1.735083 |
| Cl2 | C27 | 1.732054 |
| O3 | C10 | 1.429188 |
| O3 | C9 | 1.400941 |
| O4 | C12 | 1.417241 |
| O4 | C9 | 1.393994 |
| O5 | C22 | 1.369078 |
| O5 | C19 | 1.358777 |
| N6 | C11 | 1.438050 |
| N6 | C20 | 1.336155 |
| N6 | N7 | 1.334511 |
| N7 | C21 | 1.307829 |
| N8 | C21 | 1.347761 |
| N8 | C20 | 1.309601 |
| C9 | C11 | 1.536656 |
| C9 | C13 | 1.527795 |
| C10 | C12 | 1.523279 |
| C10 | C14 | 1.513936 |
| C10 | H28 | 1.092536 |
| C11 | H29 | 1.089190 |
| C11 | H30 | 1.087944 |
| C12 | H32 | 1.095652 |
| C12 | H31 | 1.089686 |
| C13 | C16 | 1.393206 |
| C13 | C15 | 1.392111 |
| C14 | H35 | 1.091940 |
| C14 | H34 | 1.090615 |
| C14 | H33 | 1.090301 |
| C15 | C17 | 1.387279 |
| C16 | C18 | 1.381718 |
| C16 | H36 | 1.080956 |
| C17 | C19 | 1.386843 |
| C17 | H37 | 1.081663 |
| C18 | C19 | 1.387001 |
| C18 | H38 | 1.081926 |
| C20 | H39 | 1.078720 |
| C21 | H40 | 1.079020 |
| C22 | C24 | 1.388770 |
| C22 | C23 | 1.385938 |
| C23 | C25 | 1.386428 |
| C23 | H41 | 1.082369 |
| C24 | C26 | 1.385285 |
| C24 | H42 | 1.082514 |
| C25 | C27 | 1.385278 |
| C25 | H43 | 1.081427 |
| C26 | C27 | 1.386657 |
| C26 | H44 | 1.081400 |
Solvation input
| CPCM Dielectric | -0.02984008Eh |
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 | -2044.69702555 | Eh |
| Nuclear Repulsion | 2753.22065686 | Eh |
| Electronic Energy | -4797.91768241 | Eh |
| One Electron Energy | -8277.23990495 | Eh |
| Two Electron Energy | 3479.32222254 | Eh |
| Potential Energy | -4083.39818357 | Eh |
| Kinetic Energy | 2038.70115802 | Eh |
| Virial Ratio | 2.00294102 | |
| Dispersion correction | -0.025136946 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.00815 | -29.45189 | 0.55626 |
| y | 2.50946 | -0.74848 | 1.76098 |
| z | 10.17855 | -10.11874 | 0.05982 |
| μ [Debye] | 4.69651 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69702555 | Eh |
| Final Single Point Energy | -2044.72216249 | |
| CPCM Dielectric | -0.02984008 | Eh |
| Nuclear Repulsion | 2753.22065686 | Eh |
| Dispersion correction | -0.025136946 | Eh |
Report data
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