GENERAL INFO
| Title: | difenoconazole_RS_CONF122_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209929 |
| 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 | 1.733972 |
| Cl2 | C27 | 1.732134 |
| O3 | C10 | 1.429004 |
| O3 | C9 | 1.401248 |
| O4 | C12 | 1.417475 |
| O4 | C9 | 1.393145 |
| O5 | C22 | 1.365977 |
| O5 | C19 | 1.360399 |
| N6 | C11 | 1.438099 |
| N6 | C20 | 1.336213 |
| N6 | N7 | 1.333906 |
| N7 | C21 | 1.308064 |
| N8 | C21 | 1.347856 |
| N8 | C20 | 1.309677 |
| C9 | C11 | 1.536182 |
| C9 | C13 | 1.528084 |
| C10 | C12 | 1.522702 |
| C10 | C14 | 1.514206 |
| C10 | H28 | 1.092595 |
| C11 | H29 | 1.090019 |
| C11 | H30 | 1.088576 |
| C12 | H32 | 1.095807 |
| C12 | H31 | 1.089585 |
| C13 | C15 | 1.393223 |
| C13 | C16 | 1.392838 |
| C14 | H35 | 1.092029 |
| C14 | H34 | 1.090839 |
| C14 | H33 | 1.090652 |
| C15 | C17 | 1.385238 |
| C16 | C18 | 1.384055 |
| C16 | H36 | 1.081168 |
| C17 | C19 | 1.386105 |
| C17 | H37 | 1.082097 |
| C18 | C19 | 1.387106 |
| C18 | H38 | 1.082090 |
| C20 | H39 | 1.079187 |
| C21 | H40 | 1.079065 |
| C22 | C23 | 1.388625 |
| C22 | C24 | 1.387469 |
| C23 | C25 | 1.386078 |
| C23 | H41 | 1.082431 |
| C24 | C26 | 1.385226 |
| C24 | H42 | 1.082374 |
| C25 | C27 | 1.385992 |
| C25 | H43 | 1.081442 |
| C26 | C27 | 1.385805 |
| C26 | H44 | 1.081504 |
Solvation input
| CPCM Dielectric | -0.03006112Eh |
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 | -2044.69697496 | Eh |
| Nuclear Repulsion | 2746.94895794 | Eh |
| Electronic Energy | -4791.64593290 | Eh |
| One Electron Energy | -8264.69966280 | Eh |
| Two Electron Energy | 3473.05372990 | Eh |
| Potential Energy | -4083.39274227 | Eh |
| Kinetic Energy | 2038.69576731 | Eh |
| Virial Ratio | 2.00294365 | |
| Dispersion correction | -0.025070955 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.61286 | -24.80279 | 0.81007 |
| y | 0.88163 | 0.75505 | 1.63667 |
| z | 10.36015 | -9.94325 | 0.41690 |
| μ [Debye] | 4.76119 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69697496 | Eh |
| Final Single Point Energy | -2044.72204592 | |
| CPCM Dielectric | -0.03006112 | Eh |
| Nuclear Repulsion | 2746.94895794 | Eh |
| Dispersion correction | -0.025070955 | Eh |
Report data
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