GENERAL INFO
| Title: | difenoconazole_RR_CONF42_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466265 |
| 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 | 1.734139 |
| Cl2 | C27 | 1.731643 |
| O3 | C10 | 1.435726 |
| O3 | C9 | 1.400361 |
| O4 | C12 | 1.416271 |
| O4 | C9 | 1.389521 |
| O5 | C22 | 1.371311 |
| O5 | C19 | 1.355528 |
| N6 | C11 | 1.449282 |
| N6 | N7 | 1.336100 |
| N6 | C20 | 1.323720 |
| N7 | C21 | 1.319973 |
| N7 | H45 | 1.015996 |
| N8 | C20 | 1.322258 |
| N8 | C21 | 1.322087 |
| C9 | C11 | 1.530782 |
| C9 | C13 | 1.524763 |
| C10 | C12 | 1.526941 |
| C10 | H28 | 1.094169 |
| C10 | C14 | 1.508972 |
| C11 | H30 | 1.088045 |
| C11 | H29 | 1.089807 |
| C12 | H32 | 1.096365 |
| C12 | H31 | 1.088906 |
| C13 | C16 | 1.391285 |
| C13 | C15 | 1.395345 |
| C14 | H35 | 1.091312 |
| C14 | H34 | 1.090182 |
| C14 | H33 | 1.090873 |
| C15 | C17 | 1.383457 |
| C16 | C18 | 1.384121 |
| C16 | H36 | 1.080844 |
| C17 | H37 | 1.082363 |
| C17 | C19 | 1.388763 |
| C18 | H38 | 1.081576 |
| C18 | C19 | 1.387786 |
| C20 | H39 | 1.078835 |
| C21 | H40 | 1.078457 |
| C22 | C24 | 1.384930 |
| C22 | C23 | 1.388198 |
| C23 | C25 | 1.385157 |
| C23 | H41 | 1.082805 |
| C24 | H42 | 1.082472 |
| C24 | C26 | 1.386657 |
| C25 | H43 | 1.081612 |
| C25 | C27 | 1.386924 |
| C26 | H44 | 1.081499 |
| C26 | C27 | 1.385270 |
Solvation input
| CPCM Dielectric | -0.10409248Eh |
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 | -2045.13948480 | Eh |
| Nuclear Repulsion | 2726.19524911 | Eh |
| Electronic Energy | -4771.33473391 | Eh |
| One Electron Energy | -8198.41962747 | Eh |
| Two Electron Energy | 3427.08489356 | Eh |
| Potential Energy | -4084.16442829 | Eh |
| Kinetic Energy | 2039.02494350 | Eh |
| Virial Ratio | 2.00299876 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.13727 | -13.59546 | 7.54181 |
| y | 10.21396 | -10.35582 | -0.14186 |
| z | -9.55583 | 7.16562 | -2.39021 |
| μ [Debye] | 20.11269 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.1394848 | Eh |
| Dispersion correction | -0.02514111 | Eh |
| Final Single Point Energy | -2045.1646259 | Eh |
| CPCM Dielectric | -0.10409248 | Eh |
| Nuclear Repulsion | 2726.19524911 | Eh |
Report data
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