GENERAL INFO
| Title: | difenoconazole_RR_CONF65_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210078 |
| 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 | 1.735112 |
| Cl2 | C27 | 1.731802 |
| O3 | C10 | 1.425720 |
| O3 | C9 | 1.398223 |
| O4 | C12 | 1.420197 |
| O4 | C9 | 1.404255 |
| O5 | C22 | 1.371938 |
| O5 | C19 | 1.363482 |
| N6 | C11 | 1.437897 |
| N6 | N7 | 1.335903 |
| N6 | C20 | 1.333800 |
| N7 | C21 | 1.307234 |
| N8 | C21 | 1.346941 |
| N8 | C20 | 1.310078 |
| C9 | C11 | 1.538157 |
| C9 | C13 | 1.523815 |
| C10 | C12 | 1.518947 |
| C10 | C14 | 1.515474 |
| C10 | H28 | 1.090713 |
| C11 | H29 | 1.088609 |
| C11 | H30 | 1.087777 |
| C12 | H31 | 1.094815 |
| C12 | H32 | 1.090289 |
| C13 | C15 | 1.393545 |
| C13 | C16 | 1.391958 |
| C14 | H35 | 1.090903 |
| C14 | H34 | 1.090528 |
| C14 | H33 | 1.090225 |
| C15 | C17 | 1.386374 |
| C16 | C18 | 1.382477 |
| C16 | H36 | 1.080102 |
| C17 | C19 | 1.387143 |
| C17 | H37 | 1.081669 |
| C18 | C19 | 1.386011 |
| C18 | H38 | 1.081728 |
| C20 | H39 | 1.078394 |
| C21 | H40 | 1.078636 |
| C22 | C24 | 1.388591 |
| C22 | C23 | 1.386387 |
| C23 | C25 | 1.385865 |
| C23 | H41 | 1.082005 |
| C24 | C26 | 1.385656 |
| C24 | H42 | 1.082202 |
| C25 | C27 | 1.385485 |
| C25 | H43 | 1.081143 |
| C26 | C27 | 1.386266 |
| C26 | H44 | 1.081163 |
Solvation input
| CPCM Dielectric | -0.03291329Eh |
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 | -2044.68775382 | Eh |
| Nuclear Repulsion | 2718.90343275 | Eh |
| Electronic Energy | -4763.59118656 | Eh |
| One Electron Energy | -8208.24992177 | Eh |
| Two Electron Energy | 3444.65873521 | Eh |
| Potential Energy | -4083.39132530 | Eh |
| Kinetic Energy | 2038.70357149 | Eh |
| Virial Ratio | 2.00293529 | |
| Dispersion correction | -0.025018059 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.01967 | -28.59738 | -0.57771 |
| y | -9.50681 | 8.05906 | -1.44775 |
| z | -1.38958 | 0.94398 | -0.44559 |
| μ [Debye] | 4.12076 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68775382 | Eh |
| Final Single Point Energy | -2044.71277188 | |
| CPCM Dielectric | -0.03291329 | Eh |
| Nuclear Repulsion | 2718.90343275 | Eh |
| Dispersion correction | -0.025018059 | Eh |
Report data
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