GENERAL INFO
| Title: | difenoconazole_RS_CONF15_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209914 |
| 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 | 1.734717 |
| Cl2 | C27 | 1.732716 |
| O3 | C10 | 1.429964 |
| O3 | C9 | 1.399759 |
| O4 | C12 | 1.417474 |
| O4 | C9 | 1.393175 |
| O5 | C22 | 1.367159 |
| O5 | C19 | 1.364179 |
| N6 | C11 | 1.439756 |
| N6 | C20 | 1.336138 |
| N6 | N7 | 1.334605 |
| N7 | C21 | 1.308515 |
| N8 | C21 | 1.348967 |
| N8 | C20 | 1.310925 |
| C9 | C11 | 1.540118 |
| C9 | C13 | 1.528182 |
| C10 | C12 | 1.523107 |
| C10 | C14 | 1.513195 |
| C10 | H28 | 1.092524 |
| C11 | H29 | 1.091003 |
| C11 | H30 | 1.089283 |
| C12 | H32 | 1.095816 |
| C12 | H31 | 1.089851 |
| C13 | C16 | 1.393553 |
| C13 | C15 | 1.392278 |
| C14 | H33 | 1.091780 |
| C14 | H35 | 1.091085 |
| C14 | H34 | 1.090717 |
| C15 | C17 | 1.387002 |
| C16 | C18 | 1.381798 |
| C16 | H36 | 1.080714 |
| C17 | C19 | 1.383773 |
| C17 | H37 | 1.082092 |
| C18 | C19 | 1.386642 |
| C18 | H38 | 1.082479 |
| C20 | H39 | 1.079103 |
| C21 | H40 | 1.079024 |
| C22 | C24 | 1.390198 |
| C22 | C23 | 1.387140 |
| C23 | C25 | 1.385593 |
| C23 | H41 | 1.082240 |
| C24 | C26 | 1.386064 |
| C24 | H42 | 1.083424 |
| C25 | C27 | 1.385704 |
| C25 | H43 | 1.081479 |
| C26 | C27 | 1.385854 |
| C26 | H44 | 1.081728 |
Solvation input
| CPCM Dielectric | -0.02713605Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2044.69473581 | Eh |
| Nuclear Repulsion | 2812.26274948 | Eh |
| Electronic Energy | -4856.95748528 | Eh |
| One Electron Energy | -8395.59974534 | Eh |
| Two Electron Energy | 3538.64226006 | Eh |
| Potential Energy | -4083.38669195 | Eh |
| Kinetic Energy | 2038.69195614 | Eh |
| Virial Ratio | 2.00294443 | |
| Dispersion correction | -0.027040023 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.58393 | -25.82276 | 1.76116 |
| y | 6.75644 | -5.31776 | 1.43869 |
| z | 8.95647 | -8.96751 | -0.01105 |
| μ [Debye] | 5.78036 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69473581 | Eh |
| Final Single Point Energy | -2044.72177583 | |
| CPCM Dielectric | -0.02713605 | Eh |
| Nuclear Repulsion | 2812.26274948 | Eh |
| Dispersion correction | -0.027040023 | Eh |
Report data
This HTML file
