GENERAL INFO
| Title: | difenoconazole_RR_CONF70_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465246 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H18Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.734915 |
| Cl2 | C27 | 1.731696 |
| O3 | C9 | 1.393297 |
| O3 | C10 | 1.432976 |
| O4 | C12 | 1.420852 |
| O4 | C9 | 1.400240 |
| O5 | C19 | 1.354563 |
| O5 | C22 | 1.369970 |
| N6 | N7 | 1.336757 |
| N6 | C20 | 1.324258 |
| N6 | C11 | 1.451473 |
| N7 | C21 | 1.320626 |
| N7 | H45 | 1.016787 |
| N8 | C21 | 1.321606 |
| N8 | C20 | 1.322573 |
| C9 | C11 | 1.540606 |
| C9 | C13 | 1.524369 |
| C10 | H28 | 1.096208 |
| C10 | C14 | 1.506519 |
| C10 | C12 | 1.515166 |
| C11 | H30 | 1.086847 |
| C11 | H29 | 1.090641 |
| C12 | H31 | 1.088904 |
| C12 | H32 | 1.095720 |
| C13 | C16 | 1.393497 |
| C13 | C15 | 1.392880 |
| C14 | H34 | 1.090707 |
| C14 | H35 | 1.089828 |
| C14 | H33 | 1.090688 |
| C15 | C17 | 1.386939 |
| C16 | H36 | 1.080642 |
| C16 | C18 | 1.381026 |
| C17 | C19 | 1.387976 |
| C17 | H37 | 1.081654 |
| C18 | C19 | 1.388169 |
| C18 | H38 | 1.082158 |
| C20 | H39 | 1.079278 |
| C21 | H40 | 1.078293 |
| C22 | C24 | 1.388106 |
| C22 | C23 | 1.385586 |
| C23 | C25 | 1.385968 |
| C23 | H41 | 1.082293 |
| C24 | H42 | 1.082754 |
| C24 | C26 | 1.385897 |
| C25 | C27 | 1.385081 |
| C25 | H43 | 1.081455 |
| C26 | H44 | 1.081491 |
| C26 | C27 | 1.386648 |
Solvation input
| CPCM Dielectric | -0.10340229Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| 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 | -2045.13769591 | Eh |
| Nuclear Repulsion | 2769.33129782 | Eh |
| Electronic Energy | -4814.46899372 | Eh |
| One Electron Energy | -8284.47984724 | Eh |
| Two Electron Energy | 3470.01085352 | Eh |
| Potential Energy | -4084.15017862 | Eh |
| Kinetic Energy | 2039.01248272 | Eh |
| Virial Ratio | 2.00300401 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.54278 | -21.54882 | 7.99396 |
| y | 17.39332 | -15.62868 | 1.76464 |
| z | -7.40049 | 8.66566 | 1.26517 |
| μ [Debye] | 21.05522 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13769591 | Eh |
| Dispersion correction | -0.02525178 | Eh |
| Final Single Point Energy | -2045.16294769 | Eh |
| CPCM Dielectric | -0.10340229 | Eh |
| Nuclear Repulsion | 2769.33129782 | Eh |
Report data
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