GENERAL INFO
| Title: | difenoconazole_RR_CONF73_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210072 |
| 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 | 1.734172 |
| Cl2 | C27 | 1.731503 |
| O3 | C10 | 1.433088 |
| O3 | C9 | 1.401611 |
| O4 | C12 | 1.414866 |
| O4 | C9 | 1.396772 |
| O5 | C22 | 1.373726 |
| O5 | C19 | 1.363589 |
| N6 | C11 | 1.438305 |
| N6 | N7 | 1.335168 |
| N6 | C20 | 1.334268 |
| N7 | C21 | 1.307439 |
| N8 | C21 | 1.346323 |
| N8 | C20 | 1.308835 |
| C9 | C11 | 1.535662 |
| C9 | C13 | 1.528410 |
| C10 | C12 | 1.528469 |
| C10 | C14 | 1.510748 |
| C10 | H28 | 1.093456 |
| C11 | H30 | 1.089209 |
| C11 | H29 | 1.088348 |
| C12 | H32 | 1.096713 |
| C12 | H31 | 1.088657 |
| C13 | C15 | 1.393867 |
| C13 | C16 | 1.391871 |
| C14 | H34 | 1.091042 |
| C14 | H35 | 1.090741 |
| C14 | H33 | 1.089849 |
| C15 | C17 | 1.384643 |
| C16 | C18 | 1.383727 |
| C16 | H36 | 1.079923 |
| C17 | C19 | 1.386668 |
| C17 | H37 | 1.081830 |
| C18 | C19 | 1.386682 |
| C18 | H38 | 1.081411 |
| C20 | H39 | 1.078760 |
| C21 | H40 | 1.078466 |
| C22 | C23 | 1.388344 |
| C22 | C24 | 1.385411 |
| C23 | C25 | 1.385074 |
| C23 | H41 | 1.082313 |
| C24 | C26 | 1.386585 |
| C24 | H42 | 1.081957 |
| C25 | C27 | 1.386765 |
| C25 | H43 | 1.081125 |
| C26 | C27 | 1.385332 |
| C26 | H44 | 1.081121 |
Solvation input
| CPCM Dielectric | -0.03513013Eh |
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 | -2044.68750134 | Eh |
| Nuclear Repulsion | 2781.33073670 | Eh |
| Electronic Energy | -4826.01823804 | Eh |
| One Electron Energy | -8333.57886444 | Eh |
| Two Electron Energy | 3507.56062640 | Eh |
| Potential Energy | -4083.39881688 | Eh |
| Kinetic Energy | 2038.71131554 | Eh |
| Virial Ratio | 2.00293135 | |
| Dispersion correction | -0.026088484 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.50292 | -16.90725 | 0.59567 |
| y | -6.95586 | 5.07538 | -1.88048 |
| z | 10.89898 | -11.13008 | -0.23110 |
| μ [Debye] | 5.04815 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68750134 | Eh |
| Final Single Point Energy | -2044.71358982 | |
| CPCM Dielectric | -0.03513013 | Eh |
| Nuclear Repulsion | 2781.3307367 | Eh |
| Dispersion correction | -0.026088484 | Eh |
Report data
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