GENERAL INFO
| Title: | difenoconazole_RR_CONF71_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465357 |
| 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 | 1.734411 |
| Cl2 | C27 | 1.731543 |
| O3 | C9 | 1.399126 |
| O3 | C10 | 1.431627 |
| O4 | C9 | 1.394737 |
| O4 | C12 | 1.420639 |
| O5 | C22 | 1.371004 |
| O5 | C19 | 1.356293 |
| N6 | N7 | 1.343466 |
| N6 | C11 | 1.448411 |
| N6 | C20 | 1.313741 |
| N7 | C21 | 1.293153 |
| N8 | C20 | 1.325503 |
| N8 | C21 | 1.355967 |
| N8 | H45 | 1.014174 |
| C9 | C11 | 1.545258 |
| C9 | C13 | 1.521061 |
| C10 | C12 | 1.519134 |
| C10 | C14 | 1.513935 |
| C10 | H28 | 1.091361 |
| C11 | H29 | 1.086900 |
| C11 | H30 | 1.090117 |
| C12 | H32 | 1.089871 |
| C12 | H31 | 1.095196 |
| C13 | C15 | 1.392497 |
| C13 | C16 | 1.393031 |
| C14 | H34 | 1.090561 |
| C14 | H33 | 1.091265 |
| C14 | H35 | 1.090921 |
| C15 | C17 | 1.386521 |
| C16 | C18 | 1.381531 |
| C16 | H36 | 1.080469 |
| C17 | H37 | 1.081769 |
| C17 | C19 | 1.387553 |
| C18 | C19 | 1.387844 |
| C18 | H38 | 1.082240 |
| C20 | H39 | 1.077304 |
| C21 | H40 | 1.077006 |
| C22 | C23 | 1.387643 |
| C22 | C24 | 1.384376 |
| C23 | C25 | 1.385019 |
| C23 | H41 | 1.082596 |
| C24 | H42 | 1.082070 |
| C24 | C26 | 1.386685 |
| C25 | C27 | 1.386501 |
| C25 | H43 | 1.081211 |
| C26 | C27 | 1.384860 |
| C26 | H44 | 1.081231 |
Solvation input
| CPCM Dielectric | -0.10860501Eh |
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 | -2045.14840052 | Eh |
| Nuclear Repulsion | 2782.35467523 | Eh |
| Electronic Energy | -4827.50307576 | Eh |
| One Electron Energy | -8312.91819815 | Eh |
| Two Electron Energy | 3485.41512240 | Eh |
| Potential Energy | -4084.18900938 | Eh |
| Kinetic Energy | 2039.04060886 | Eh |
| Virial Ratio | 2.00299542 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.72698 | 22.79655 | -8.93044 |
| y | -13.49318 | 15.61495 | 2.12177 |
| z | -14.86263 | 11.29256 | -3.57007 |
| μ [Debye] | 25.03381 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14840052 | Eh |
| Dispersion correction | -0.02560351 | Eh |
| Final Single Point Energy | -2045.17400403 | Eh |
| CPCM Dielectric | -0.10860501 | Eh |
| Nuclear Repulsion | 2782.35467523 | Eh |
Report data
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