GENERAL INFO
| Title: | difenoconazole_RR_CONF52_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210163 |
| 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 | 1.733794 |
| Cl2 | C27 | 1.732001 |
| O3 | C10 | 1.423586 |
| O3 | C9 | 1.395193 |
| O4 | C12 | 1.417694 |
| O4 | C9 | 1.399941 |
| O5 | C22 | 1.366440 |
| O5 | C19 | 1.360010 |
| N6 | C11 | 1.437754 |
| N6 | C20 | 1.336031 |
| N6 | N7 | 1.335049 |
| N7 | C21 | 1.308147 |
| N8 | C21 | 1.348410 |
| N8 | C20 | 1.310453 |
| C9 | C11 | 1.537302 |
| C9 | C13 | 1.526066 |
| C10 | C12 | 1.521361 |
| C10 | C14 | 1.515893 |
| C10 | H28 | 1.091439 |
| C11 | H30 | 1.088744 |
| C11 | H29 | 1.088338 |
| C12 | H31 | 1.094318 |
| C12 | H32 | 1.091205 |
| C13 | C15 | 1.394442 |
| C13 | C16 | 1.392187 |
| C14 | H33 | 1.091439 |
| C14 | H35 | 1.091024 |
| C14 | H34 | 1.090380 |
| C15 | C17 | 1.384816 |
| C16 | C18 | 1.384644 |
| C16 | H36 | 1.080498 |
| C17 | C19 | 1.386405 |
| C17 | H37 | 1.082105 |
| C18 | C19 | 1.386933 |
| C18 | H38 | 1.081975 |
| C20 | H39 | 1.078567 |
| C21 | H40 | 1.079101 |
| C22 | C24 | 1.388821 |
| C22 | C23 | 1.387400 |
| C23 | C25 | 1.385255 |
| C23 | H41 | 1.082410 |
| C24 | C26 | 1.386084 |
| C24 | H42 | 1.082449 |
| C25 | C27 | 1.385809 |
| C25 | H43 | 1.081545 |
| C26 | C27 | 1.386031 |
| C26 | H44 | 1.081477 |
Solvation input
| CPCM Dielectric | -0.02834346Eh |
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 | -2044.69805689 | Eh |
| Nuclear Repulsion | 2700.60295291 | Eh |
| Electronic Energy | -4745.30100980 | Eh |
| One Electron Energy | -8171.55871635 | Eh |
| Two Electron Energy | 3426.25770655 | Eh |
| Potential Energy | -4083.39184790 | Eh |
| Kinetic Energy | 2038.69379100 | Eh |
| Virial Ratio | 2.00294515 | |
| Dispersion correction | -0.024776545 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.46361 | -24.01039 | -0.54678 |
| y | -0.90854 | -0.37370 | -1.28223 |
| z | -9.36697 | 8.71339 | -0.65358 |
| μ [Debye] | 3.91326 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69805689 | Eh |
| Final Single Point Energy | -2044.72283344 | |
| CPCM Dielectric | -0.02834346 | Eh |
| Nuclear Repulsion | 2700.60295291 | Eh |
| Dispersion correction | -0.024776545 | Eh |
Report data
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