GENERAL INFO
| Title: | difenoconazole_RR_CONF90_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210133 |
| 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 | 1.733696 |
| Cl2 | C27 | 1.731867 |
| O3 | C10 | 1.430120 |
| O3 | C9 | 1.400184 |
| O4 | C12 | 1.412149 |
| O4 | C9 | 1.390330 |
| O5 | C22 | 1.368561 |
| O5 | C19 | 1.359659 |
| N6 | C11 | 1.438005 |
| N6 | C20 | 1.334977 |
| N6 | N7 | 1.333733 |
| N7 | C21 | 1.306898 |
| N8 | C21 | 1.347306 |
| N8 | C20 | 1.310436 |
| C9 | C11 | 1.530230 |
| C9 | C13 | 1.528723 |
| C10 | C12 | 1.527516 |
| C10 | C14 | 1.509983 |
| C10 | H28 | 1.094284 |
| C11 | H29 | 1.089642 |
| C11 | H30 | 1.087750 |
| C12 | H32 | 1.097472 |
| C12 | H31 | 1.089231 |
| C13 | C15 | 1.393454 |
| C13 | C16 | 1.393104 |
| C14 | H34 | 1.091440 |
| C14 | H35 | 1.091098 |
| C14 | H33 | 1.090197 |
| C15 | C17 | 1.387152 |
| C16 | C18 | 1.382217 |
| C16 | H36 | 1.080735 |
| C17 | C19 | 1.387148 |
| C17 | H37 | 1.081806 |
| C18 | C19 | 1.386569 |
| C18 | H38 | 1.082011 |
| C20 | H39 | 1.077544 |
| C21 | H40 | 1.078708 |
| C22 | C23 | 1.388653 |
| C22 | C24 | 1.385520 |
| C23 | C25 | 1.385116 |
| C23 | H41 | 1.082254 |
| C24 | C26 | 1.386249 |
| C24 | H42 | 1.082094 |
| C25 | C27 | 1.386143 |
| C25 | H43 | 1.081341 |
| C26 | C27 | 1.385082 |
| C26 | H44 | 1.081013 |
Solvation input
| CPCM Dielectric | -0.03079719Eh |
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 | -2044.69921146 | Eh |
| Nuclear Repulsion | 2707.41081713 | Eh |
| Electronic Energy | -4752.11002859 | Eh |
| One Electron Energy | -8185.31246479 | Eh |
| Two Electron Energy | 3433.20243620 | Eh |
| Potential Energy | -4083.42356968 | Eh |
| Kinetic Energy | 2038.72435822 | Eh |
| Virial Ratio | 2.00293068 | |
| Dispersion correction | -0.024320263 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.05001 | -30.36671 | -0.31670 |
| y | -12.38229 | 9.99173 | -2.39056 |
| z | 3.26219 | -3.09975 | 0.16245 |
| μ [Debye] | 6.14330 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69921146 | Eh |
| Final Single Point Energy | -2044.72353172 | |
| CPCM Dielectric | -0.03079719 | Eh |
| Nuclear Repulsion | 2707.41081713 | Eh |
| Dispersion correction | -0.024320263 | Eh |
Report data
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