GENERAL INFO
| Title: | difenoconazole_RR_CONF39_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466430 |
| 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 | 1.734170 |
| Cl2 | C27 | 1.732322 |
| O3 | C9 | 1.394307 |
| O3 | C10 | 1.429292 |
| O4 | C12 | 1.420044 |
| O4 | C9 | 1.396886 |
| O5 | C22 | 1.375442 |
| O5 | C19 | 1.361909 |
| N6 | N7 | 1.345118 |
| N6 | C11 | 1.446921 |
| N6 | C20 | 1.313805 |
| N7 | C21 | 1.293367 |
| N8 | C20 | 1.324674 |
| N8 | H45 | 1.014221 |
| N8 | C21 | 1.355843 |
| C9 | C11 | 1.528952 |
| C9 | C13 | 1.526066 |
| C10 | H28 | 1.091937 |
| C10 | C14 | 1.512097 |
| C10 | C12 | 1.536092 |
| C11 | H30 | 1.088833 |
| C11 | H29 | 1.086713 |
| C12 | H32 | 1.094680 |
| C12 | H31 | 1.088967 |
| C13 | C15 | 1.392255 |
| C13 | C16 | 1.392969 |
| C14 | H35 | 1.091009 |
| C14 | H34 | 1.089887 |
| C14 | H33 | 1.090906 |
| C15 | C17 | 1.386633 |
| C16 | H36 | 1.080949 |
| C16 | C18 | 1.381707 |
| C17 | H37 | 1.081498 |
| C17 | C19 | 1.387195 |
| C18 | H38 | 1.081978 |
| C18 | C19 | 1.387719 |
| C20 | H39 | 1.077389 |
| C21 | H40 | 1.076436 |
| C22 | C23 | 1.388169 |
| C22 | C24 | 1.384679 |
| C23 | C25 | 1.385187 |
| C23 | H41 | 1.082579 |
| C24 | C26 | 1.386907 |
| C24 | H42 | 1.082074 |
| C25 | H43 | 1.081300 |
| C25 | C27 | 1.387207 |
| C26 | H44 | 1.081185 |
| C26 | C27 | 1.385084 |
Solvation input
| CPCM Dielectric | -0.12077387Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2045.14396126 | Eh |
| Nuclear Repulsion | 2749.43156403 | Eh |
| Electronic Energy | -4794.57552529 | Eh |
| One Electron Energy | -8247.52828507 | Eh |
| Two Electron Energy | 3452.95275978 | Eh |
| Potential Energy | -4084.16461124 | Eh |
| Kinetic Energy | 2039.02064998 | Eh |
| Virial Ratio | 2.00300306 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.74281 | 16.75961 | -10.98319 |
| y | -14.13677 | 14.08556 | -0.05121 |
| z | 8.39814 | -5.35087 | 3.04727 |
| μ [Debye] | 28.97193 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14396126 | Eh |
| Dispersion correction | -0.0252528 | Eh |
| Final Single Point Energy | -2045.16921406 | Eh |
| CPCM Dielectric | -0.12077387 | Eh |
| Nuclear Repulsion | 2749.43156403 | Eh |
Report data
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