GENERAL INFO
| Title: | difenoconazole_RR_CONF83_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210065 |
| 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 | 1.732057 |
| Cl2 | C27 | 1.732134 |
| O3 | C10 | 1.426505 |
| O3 | C9 | 1.393872 |
| O4 | C12 | 1.417422 |
| O4 | C9 | 1.396756 |
| O5 | C22 | 1.373659 |
| O5 | C19 | 1.365488 |
| N6 | C11 | 1.438235 |
| N6 | N7 | 1.335247 |
| N6 | C20 | 1.332702 |
| N7 | C21 | 1.306244 |
| N8 | C21 | 1.346159 |
| N8 | C20 | 1.309862 |
| C9 | C13 | 1.528594 |
| C9 | C11 | 1.527352 |
| C10 | C12 | 1.536070 |
| C10 | C14 | 1.512184 |
| C10 | H28 | 1.092180 |
| C11 | H29 | 1.089062 |
| C11 | H30 | 1.088359 |
| C12 | H32 | 1.095777 |
| C12 | H31 | 1.088943 |
| C13 | C15 | 1.393387 |
| C13 | C16 | 1.392277 |
| C14 | H34 | 1.091101 |
| C14 | H35 | 1.090966 |
| C14 | H33 | 1.089701 |
| C15 | C17 | 1.385851 |
| C16 | C18 | 1.383217 |
| C16 | H36 | 1.080962 |
| C17 | C19 | 1.385445 |
| C17 | H37 | 1.081787 |
| C18 | C19 | 1.387029 |
| C18 | H38 | 1.081542 |
| C20 | H39 | 1.077970 |
| C21 | H40 | 1.078634 |
| C22 | C23 | 1.388443 |
| C22 | C24 | 1.385262 |
| C23 | C25 | 1.385065 |
| C23 | H41 | 1.082276 |
| C24 | C26 | 1.386751 |
| C24 | H42 | 1.081875 |
| C25 | C27 | 1.386616 |
| C25 | H43 | 1.081088 |
| C26 | C27 | 1.385131 |
| C26 | H44 | 1.080996 |
Solvation input
| CPCM Dielectric | -0.03438655Eh |
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 | -2044.68819737 | Eh |
| Nuclear Repulsion | 2712.57414694 | Eh |
| Electronic Energy | -4757.26234431 | Eh |
| One Electron Energy | -8195.33078610 | Eh |
| Two Electron Energy | 3438.06844179 | Eh |
| Potential Energy | -4083.41684836 | Eh |
| Kinetic Energy | 2038.72865100 | Eh |
| Virial Ratio | 2.00292317 | |
| Dispersion correction | -0.024746404 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.51883 | -18.98187 | -1.46304 |
| y | 0.86087 | -2.07265 | -1.21177 |
| z | -6.82966 | 6.44842 | -0.38124 |
| μ [Debye] | 4.92494 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68819737 | Eh |
| Final Single Point Energy | -2044.71294377 | |
| CPCM Dielectric | -0.03438655 | Eh |
| Nuclear Repulsion | 2712.57414694 | Eh |
| Dispersion correction | -0.024746404 | Eh |
Report data
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