GENERAL INFO
| Title: | difenoconazole_RS_CONF62_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209875 |
| 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 | 1.733347 |
| Cl2 | C27 | 1.732369 |
| O3 | C10 | 1.425581 |
| O3 | C9 | 1.392711 |
| O4 | C12 | 1.419021 |
| O4 | C9 | 1.400617 |
| O5 | C22 | 1.366727 |
| O5 | C19 | 1.360549 |
| N6 | C11 | 1.440010 |
| N6 | C20 | 1.336199 |
| N6 | N7 | 1.334668 |
| N7 | C21 | 1.307505 |
| N8 | C21 | 1.348188 |
| N8 | C20 | 1.310913 |
| C9 | C11 | 1.534205 |
| C9 | C13 | 1.526672 |
| C10 | C12 | 1.526204 |
| C10 | C14 | 1.506827 |
| C10 | H28 | 1.097013 |
| C11 | H30 | 1.090430 |
| C11 | H29 | 1.087567 |
| C12 | H31 | 1.094612 |
| C12 | H32 | 1.091707 |
| C13 | C15 | 1.392710 |
| C13 | C16 | 1.391591 |
| C14 | H34 | 1.091059 |
| C14 | H33 | 1.090562 |
| C14 | H35 | 1.090202 |
| C15 | C17 | 1.384575 |
| C16 | C18 | 1.384077 |
| C16 | H36 | 1.081136 |
| C17 | C19 | 1.386649 |
| C17 | H37 | 1.082133 |
| C18 | C19 | 1.386724 |
| C18 | H38 | 1.081806 |
| C20 | H39 | 1.078693 |
| C21 | H40 | 1.079056 |
| C22 | C24 | 1.388950 |
| C22 | C23 | 1.386789 |
| C23 | C25 | 1.385884 |
| C23 | H41 | 1.082387 |
| C24 | C26 | 1.385664 |
| C24 | H42 | 1.082518 |
| C25 | C27 | 1.385438 |
| C25 | H43 | 1.081525 |
| C26 | C27 | 1.386374 |
| C26 | H44 | 1.081448 |
Solvation input
| CPCM Dielectric | -0.02926842Eh |
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 | -2044.69811303 | Eh |
| Nuclear Repulsion | 2752.21649812 | Eh |
| Electronic Energy | -4796.91461115 | Eh |
| One Electron Energy | -8275.44084363 | Eh |
| Two Electron Energy | 3478.52623248 | Eh |
| Potential Energy | -4083.39500715 | Eh |
| Kinetic Energy | 2038.69689412 | Eh |
| Virial Ratio | 2.00294365 | |
| Dispersion correction | -0.024903437 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.63354 | -23.41251 | 1.22104 |
| y | 0.34862 | 1.14954 | 1.49817 |
| z | -11.42408 | 10.06034 | -1.36374 |
| μ [Debye] | 6.01243 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69811303 | Eh |
| Final Single Point Energy | -2044.72301646 | |
| CPCM Dielectric | -0.02926842 | Eh |
| Nuclear Repulsion | 2752.21649812 | Eh |
| Dispersion correction | -0.024903437 | Eh |
Report data
This HTML file
