GENERAL INFO
| Title: | difenoconazole_RS_CONF142_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209824 |
| 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 | 1.733118 |
| Cl2 | C27 | 1.732134 |
| O3 | C10 | 1.431407 |
| O3 | C9 | 1.399899 |
| O4 | C12 | 1.416167 |
| O4 | C9 | 1.393474 |
| O5 | C22 | 1.371191 |
| O5 | C19 | 1.363912 |
| N6 | C11 | 1.438419 |
| N6 | N7 | 1.335632 |
| N6 | C20 | 1.333129 |
| N7 | C21 | 1.306478 |
| N8 | C21 | 1.346345 |
| N8 | C20 | 1.310660 |
| C9 | C11 | 1.528899 |
| C9 | C13 | 1.528461 |
| C10 | C12 | 1.531367 |
| C10 | C14 | 1.511623 |
| C10 | H28 | 1.093161 |
| C11 | H29 | 1.089569 |
| C11 | H30 | 1.087096 |
| C12 | H32 | 1.095005 |
| C12 | H31 | 1.089588 |
| C13 | C15 | 1.394472 |
| C13 | C16 | 1.391804 |
| C14 | H34 | 1.091133 |
| C14 | H33 | 1.090474 |
| C14 | H35 | 1.090300 |
| C15 | C17 | 1.384358 |
| C16 | C18 | 1.384777 |
| C16 | H36 | 1.080539 |
| C17 | C19 | 1.386404 |
| C17 | H37 | 1.081769 |
| C18 | C19 | 1.386623 |
| C18 | H38 | 1.081565 |
| C20 | H39 | 1.077699 |
| C21 | H40 | 1.078695 |
| C22 | C24 | 1.388563 |
| C22 | C23 | 1.386684 |
| C23 | C25 | 1.385669 |
| C23 | H41 | 1.081950 |
| C24 | C26 | 1.385969 |
| C24 | H42 | 1.082107 |
| C25 | C27 | 1.385575 |
| C25 | H43 | 1.081143 |
| C26 | C27 | 1.386032 |
| C26 | H44 | 1.081120 |
Solvation input
| CPCM Dielectric | -0.03599020Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| 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 | -2044.68996508 | Eh |
| Nuclear Repulsion | 2692.53403386 | Eh |
| Electronic Energy | -4737.22399894 | Eh |
| One Electron Energy | -8155.47728869 | Eh |
| Two Electron Energy | 3418.25328975 | Eh |
| Potential Energy | -4083.39569937 | Eh |
| Kinetic Energy | 2038.70573429 | Eh |
| Virial Ratio | 2.00293531 | |
| Dispersion correction | -0.024383554 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.55169 | -26.80758 | -1.25589 |
| y | -2.27574 | 3.26486 | 0.98912 |
| z | -11.17619 | 9.48163 | -1.69455 |
| μ [Debye] | 5.92142 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68996508 | Eh |
| Final Single Point Energy | -2044.71434863 | |
| CPCM Dielectric | -0.0359902 | Eh |
| Nuclear Repulsion | 2692.53403386 | Eh |
| Dispersion correction | -0.024383554 | Eh |
Report data
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