GENERAL INFO
| Title: | difenoconazole_RR_CONF89_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465412 |
| 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 | 1.735015 |
| Cl2 | C27 | 1.732466 |
| O3 | C9 | 1.399252 |
| O3 | C10 | 1.431239 |
| O4 | C9 | 1.399049 |
| O4 | C12 | 1.422908 |
| O5 | C19 | 1.361275 |
| O5 | C22 | 1.373951 |
| N6 | N7 | 1.345422 |
| N6 | C20 | 1.314693 |
| N6 | C11 | 1.449227 |
| N7 | C21 | 1.293597 |
| N8 | H45 | 1.014192 |
| N8 | C21 | 1.355888 |
| N8 | C20 | 1.324924 |
| C9 | C11 | 1.545516 |
| C9 | C13 | 1.521843 |
| C10 | H28 | 1.090832 |
| C10 | C14 | 1.514321 |
| C10 | C12 | 1.517280 |
| C11 | H30 | 1.088640 |
| C11 | H29 | 1.087136 |
| C12 | H32 | 1.089319 |
| C12 | H31 | 1.094446 |
| C13 | C15 | 1.394200 |
| C13 | C16 | 1.393178 |
| C14 | H35 | 1.091129 |
| C14 | H34 | 1.090469 |
| C14 | H33 | 1.090227 |
| C15 | C17 | 1.385773 |
| C16 | C18 | 1.382428 |
| C16 | H36 | 1.080189 |
| C17 | H37 | 1.081762 |
| C17 | C19 | 1.387555 |
| C18 | C19 | 1.386408 |
| C18 | H38 | 1.081874 |
| C20 | H39 | 1.078239 |
| C21 | H40 | 1.076644 |
| C22 | C24 | 1.385321 |
| C22 | C23 | 1.388195 |
| C23 | C25 | 1.385313 |
| C23 | H41 | 1.082406 |
| C24 | H42 | 1.082164 |
| C24 | C26 | 1.386512 |
| C25 | C27 | 1.386584 |
| C25 | H43 | 1.081325 |
| C26 | C27 | 1.385286 |
| C26 | H44 | 1.081295 |
Solvation input
| CPCM Dielectric | -0.12080415Eh |
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 | -2045.14205381 | Eh |
| Nuclear Repulsion | 2773.22366632 | Eh |
| Electronic Energy | -4818.36572012 | Eh |
| One Electron Energy | -8293.37835932 | Eh |
| Two Electron Energy | 3475.01263920 | Eh |
| Potential Energy | -4084.14458366 | Eh |
| Kinetic Energy | 2039.00252985 | Eh |
| Virial Ratio | 2.00301104 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.45673 | 23.81249 | -6.64424 |
| y | -3.55111 | 7.84729 | 4.29618 |
| z | -12.53857 | 12.52896 | -0.00961 |
| μ [Debye] | 20.11126 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14205381 | Eh |
| Dispersion correction | -0.02566437 | Eh |
| Final Single Point Energy | -2045.16771817 | Eh |
| CPCM Dielectric | -0.12080415 | Eh |
| Nuclear Repulsion | 2773.22366632 | Eh |
Report data
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