GENERAL INFO
| Title: | difenoconazole_RS_CONF155_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209911 |
| 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 | 1.734182 |
| Cl2 | C27 | 1.732750 |
| O3 | C10 | 1.420934 |
| O3 | C9 | 1.389307 |
| O4 | C12 | 1.417658 |
| O4 | C9 | 1.404034 |
| O5 | C22 | 1.368260 |
| O5 | C19 | 1.362513 |
| N6 | C11 | 1.438581 |
| N6 | C20 | 1.335468 |
| N6 | N7 | 1.334395 |
| N7 | C21 | 1.307555 |
| N8 | C21 | 1.348136 |
| N8 | C20 | 1.310552 |
| C9 | C11 | 1.535307 |
| C9 | C13 | 1.526970 |
| C10 | C12 | 1.519567 |
| C10 | C14 | 1.506864 |
| C10 | H28 | 1.097753 |
| C11 | H30 | 1.089771 |
| C11 | H29 | 1.087724 |
| C12 | H31 | 1.095702 |
| C12 | H32 | 1.090788 |
| C13 | C15 | 1.393890 |
| C13 | C16 | 1.392588 |
| C14 | H34 | 1.090879 |
| C14 | H33 | 1.090476 |
| C14 | H35 | 1.090202 |
| C15 | C17 | 1.386334 |
| C16 | C18 | 1.383690 |
| C16 | H36 | 1.080424 |
| C17 | C19 | 1.385283 |
| C17 | H37 | 1.082047 |
| C18 | C19 | 1.387012 |
| C18 | H38 | 1.082058 |
| C20 | H39 | 1.078559 |
| C21 | H40 | 1.079150 |
| C22 | C23 | 1.388952 |
| C22 | C24 | 1.386229 |
| C23 | C25 | 1.385331 |
| C23 | H41 | 1.082510 |
| C24 | C26 | 1.386461 |
| C24 | H42 | 1.082197 |
| C25 | C27 | 1.386267 |
| C25 | H43 | 1.081380 |
| C26 | C27 | 1.385171 |
| C26 | H44 | 1.081410 |
Solvation input
| CPCM Dielectric | -0.02952234Eh |
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 | -2044.69871143 | Eh |
| Nuclear Repulsion | 2694.34180744 | Eh |
| Electronic Energy | -4739.04051888 | Eh |
| One Electron Energy | -8159.14983618 | Eh |
| Two Electron Energy | 3420.10931730 | Eh |
| Potential Energy | -4083.40500390 | Eh |
| Kinetic Energy | 2038.70629246 | Eh |
| Virial Ratio | 2.00293932 | |
| Dispersion correction | -0.024268504 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.41587 | -27.37371 | -0.95783 |
| y | 2.44374 | -1.19575 | 1.24799 |
| z | 10.31784 | -9.53028 | 0.78757 |
| μ [Debye] | 4.47182 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69871143 | Eh |
| Final Single Point Energy | -2044.72297994 | |
| CPCM Dielectric | -0.02952234 | Eh |
| Nuclear Repulsion | 2694.34180744 | Eh |
| Dispersion correction | -0.024268504 | Eh |
Report data
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