GENERAL INFO
| Title: | difenoconazole_RR_CONF90_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210060 |
| 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 | 1.733521 |
| Cl2 | C27 | 1.731878 |
| O3 | C10 | 1.431097 |
| O3 | C9 | 1.402255 |
| O4 | C12 | 1.414495 |
| O4 | C9 | 1.394503 |
| O5 | C22 | 1.373991 |
| O5 | C19 | 1.363368 |
| N6 | C11 | 1.438708 |
| N6 | N7 | 1.335122 |
| N6 | C20 | 1.333539 |
| N7 | C21 | 1.306169 |
| N8 | C21 | 1.346277 |
| N8 | C20 | 1.309997 |
| C9 | C11 | 1.529870 |
| C9 | C13 | 1.527776 |
| C10 | C12 | 1.523812 |
| C10 | C14 | 1.509092 |
| C10 | H28 | 1.094687 |
| C11 | H29 | 1.089580 |
| C11 | H30 | 1.087377 |
| C12 | H32 | 1.097296 |
| C12 | H31 | 1.088621 |
| C13 | C16 | 1.393076 |
| C13 | C15 | 1.393042 |
| C14 | H35 | 1.090921 |
| C14 | H34 | 1.090756 |
| C14 | H33 | 1.089862 |
| C15 | C17 | 1.387036 |
| C16 | C18 | 1.382154 |
| C16 | H36 | 1.080263 |
| C17 | C19 | 1.386750 |
| C17 | H37 | 1.081611 |
| C18 | C19 | 1.386481 |
| C18 | H38 | 1.081730 |
| C20 | H39 | 1.077899 |
| C21 | H40 | 1.078658 |
| C22 | C23 | 1.388416 |
| C22 | C24 | 1.385197 |
| C23 | C25 | 1.385151 |
| C23 | H41 | 1.082452 |
| C24 | C26 | 1.386695 |
| C24 | H42 | 1.081934 |
| C25 | C27 | 1.386847 |
| C25 | H43 | 1.081124 |
| C26 | C27 | 1.385188 |
| C26 | H44 | 1.081176 |
Solvation input
| CPCM Dielectric | -0.03528266Eh |
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 | -2044.68948731 | Eh |
| Nuclear Repulsion | 2708.23716367 | Eh |
| Electronic Energy | -4752.92665098 | Eh |
| One Electron Energy | -8187.03572407 | Eh |
| Two Electron Energy | 3434.10907308 | Eh |
| Potential Energy | -4083.40882443 | Eh |
| Kinetic Energy | 2038.71933712 | Eh |
| Virial Ratio | 2.00292838 | |
| Dispersion correction | -0.024345531 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.48288 | -30.84687 | -0.36400 |
| y | -12.38092 | 9.95761 | -2.42332 |
| z | 3.23507 | -3.02965 | 0.20542 |
| μ [Debye] | 6.25053 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68948731 | Eh |
| Final Single Point Energy | -2044.71383284 | |
| CPCM Dielectric | -0.03528266 | Eh |
| Nuclear Repulsion | 2708.23716367 | Eh |
| Dispersion correction | -0.024345531 | Eh |
Report data
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