GENERAL INFO
| Title: | difenoconazole_RS_CONF7_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209805 |
| 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 | 1.732753 |
| Cl2 | C27 | 1.732391 |
| O3 | C10 | 1.424656 |
| O3 | C9 | 1.390358 |
| O4 | C12 | 1.422629 |
| O4 | C9 | 1.402491 |
| O5 | C22 | 1.370037 |
| O5 | C19 | 1.368822 |
| N6 | C11 | 1.441500 |
| N6 | N7 | 1.336700 |
| N6 | C20 | 1.334662 |
| N7 | C21 | 1.306292 |
| N8 | C21 | 1.347069 |
| N8 | C20 | 1.310402 |
| C9 | C11 | 1.533398 |
| C9 | C13 | 1.526948 |
| C10 | C12 | 1.538337 |
| C10 | C14 | 1.507569 |
| C10 | H28 | 1.096010 |
| C11 | H29 | 1.089779 |
| C11 | H30 | 1.087273 |
| C12 | H32 | 1.092490 |
| C12 | H31 | 1.091558 |
| C13 | C15 | 1.393184 |
| C13 | C16 | 1.391888 |
| C14 | H35 | 1.090713 |
| C14 | H34 | 1.090379 |
| C14 | H33 | 1.090035 |
| C15 | C17 | 1.384706 |
| C16 | C18 | 1.383476 |
| C16 | H36 | 1.080870 |
| C17 | C19 | 1.386624 |
| C17 | H37 | 1.082491 |
| C18 | C19 | 1.382917 |
| C18 | H38 | 1.081549 |
| C20 | H39 | 1.078014 |
| C21 | H40 | 1.078457 |
| C22 | C23 | 1.389156 |
| C22 | C24 | 1.387295 |
| C23 | C25 | 1.386238 |
| C23 | H41 | 1.082781 |
| C24 | C26 | 1.385050 |
| C24 | H42 | 1.081576 |
| C25 | C27 | 1.385629 |
| C25 | H43 | 1.081170 |
| C26 | C27 | 1.385635 |
| C26 | H44 | 1.080994 |
Solvation input
| CPCM Dielectric | -0.03129740Eh |
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 | -2044.68636817 | Eh |
| Nuclear Repulsion | 2805.32638292 | Eh |
| Electronic Energy | -4850.01275109 | Eh |
| One Electron Energy | -8381.71397349 | Eh |
| Two Electron Energy | 3531.70122240 | Eh |
| Potential Energy | -4083.39993248 | Eh |
| Kinetic Energy | 2038.71356431 | Eh |
| Virial Ratio | 2.00292969 | |
| Dispersion correction | -0.026569327 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.93709 | -28.82349 | 2.11360 |
| y | 7.66267 | -6.07151 | 1.59116 |
| z | 8.86284 | -8.61461 | 0.24823 |
| μ [Debye] | 6.75406 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68636817 | Eh |
| Final Single Point Energy | -2044.7129375 | |
| CPCM Dielectric | -0.0312974 | Eh |
| Nuclear Repulsion | 2805.32638292 | Eh |
| Dispersion correction | -0.026569327 | Eh |
Report data
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