GENERAL INFO
| Title: | difenoconazole_RS_CONF92_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209798 |
| 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 | 1.734150 |
| Cl2 | C27 | 1.731400 |
| O3 | C10 | 1.429690 |
| O3 | C9 | 1.400370 |
| O4 | C12 | 1.417522 |
| O4 | C9 | 1.395671 |
| O5 | C22 | 1.373473 |
| O5 | C19 | 1.362653 |
| N6 | C11 | 1.437054 |
| N6 | N7 | 1.335958 |
| N6 | C20 | 1.333580 |
| N7 | C21 | 1.307867 |
| N8 | C21 | 1.346985 |
| N8 | C20 | 1.309896 |
| C9 | C11 | 1.533743 |
| C9 | C13 | 1.527039 |
| C10 | C12 | 1.524608 |
| C10 | C14 | 1.513432 |
| C10 | H28 | 1.092327 |
| C11 | H30 | 1.088553 |
| C11 | H29 | 1.087940 |
| C12 | H32 | 1.095044 |
| C12 | H31 | 1.089131 |
| C13 | C15 | 1.392942 |
| C13 | C16 | 1.392655 |
| C14 | H33 | 1.091195 |
| C14 | H35 | 1.090758 |
| C14 | H34 | 1.089903 |
| C15 | C17 | 1.386486 |
| C16 | C18 | 1.382173 |
| C16 | H36 | 1.081030 |
| C17 | C19 | 1.387121 |
| C17 | H37 | 1.081566 |
| C18 | C19 | 1.386942 |
| C18 | H38 | 1.081749 |
| C20 | H39 | 1.078354 |
| C21 | H40 | 1.078769 |
| C22 | C23 | 1.388546 |
| C22 | C24 | 1.385582 |
| C23 | C25 | 1.385206 |
| C23 | H41 | 1.082335 |
| C24 | C26 | 1.386293 |
| C24 | H42 | 1.081981 |
| C25 | C27 | 1.386798 |
| C25 | H43 | 1.081077 |
| C26 | C27 | 1.385361 |
| C26 | H44 | 1.081100 |
Solvation input
| CPCM Dielectric | -0.03338286Eh |
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 | -2044.68900045 | Eh |
| Nuclear Repulsion | 2716.94602431 | Eh |
| Electronic Energy | -4761.63502476 | Eh |
| One Electron Energy | -8204.34382579 | Eh |
| Two Electron Energy | 3442.70880103 | Eh |
| Potential Energy | -4083.39042980 | Eh |
| Kinetic Energy | 2038.70142935 | Eh |
| Virial Ratio | 2.00293695 | |
| Dispersion correction | -0.025036651 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.48344 | -31.42204 | -0.93859 |
| y | 5.12195 | -3.64970 | 1.47225 |
| z | -2.15774 | 1.31056 | -0.84718 |
| μ [Debye] | 4.93279 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68900045 | Eh |
| Final Single Point Energy | -2044.7140371 | |
| CPCM Dielectric | -0.03338286 | Eh |
| Nuclear Repulsion | 2716.94602431 | Eh |
| Dispersion correction | -0.025036651 | Eh |
Report data
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