GENERAL INFO
| Title: | difenoconazole_RR_CONF72_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210146 |
| 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 | 1.735118 |
| Cl2 | C27 | 1.732226 |
| O3 | C10 | 1.427718 |
| O3 | C9 | 1.398896 |
| O4 | C12 | 1.413244 |
| O4 | C9 | 1.394377 |
| O5 | C22 | 1.368746 |
| O5 | C19 | 1.360446 |
| N6 | C11 | 1.438381 |
| N6 | C20 | 1.335334 |
| N6 | N7 | 1.334785 |
| N7 | C21 | 1.307642 |
| N8 | C21 | 1.348359 |
| N8 | C20 | 1.310443 |
| C9 | C11 | 1.533396 |
| C9 | C13 | 1.527126 |
| C10 | C12 | 1.520913 |
| C10 | C14 | 1.508690 |
| C10 | H28 | 1.095748 |
| C11 | H29 | 1.088893 |
| C11 | H30 | 1.088851 |
| C12 | H32 | 1.097647 |
| C12 | H31 | 1.089241 |
| C13 | C15 | 1.393853 |
| C13 | C16 | 1.392676 |
| C14 | H33 | 1.091310 |
| C14 | H35 | 1.091248 |
| C14 | H34 | 1.090211 |
| C15 | C17 | 1.386573 |
| C16 | C18 | 1.382898 |
| C16 | H36 | 1.080489 |
| C17 | C19 | 1.387404 |
| C17 | H37 | 1.081844 |
| C18 | C19 | 1.385910 |
| C18 | H38 | 1.082042 |
| C20 | H39 | 1.078444 |
| C21 | H40 | 1.079111 |
| C22 | C24 | 1.388809 |
| C22 | C23 | 1.385777 |
| C23 | C25 | 1.386644 |
| C23 | H41 | 1.082134 |
| C24 | C26 | 1.385261 |
| C24 | H42 | 1.082623 |
| C25 | C27 | 1.385137 |
| C25 | H43 | 1.081403 |
| C26 | C27 | 1.386642 |
| C26 | H44 | 1.081322 |
Solvation input
| CPCM Dielectric | -0.02901533Eh |
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 | -2044.69966068 | Eh |
| Nuclear Repulsion | 2706.79763672 | Eh |
| Electronic Energy | -4751.49729740 | Eh |
| One Electron Energy | -8183.99536142 | Eh |
| Two Electron Energy | 3432.49806402 | Eh |
| Potential Energy | -4083.40476321 | Eh |
| Kinetic Energy | 2038.70510254 | Eh |
| Virial Ratio | 2.00294038 | |
| Dispersion correction | -0.024347814 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.70293 | -31.22303 | -0.52010 |
| y | -11.53988 | 9.92860 | -1.61128 |
| z | 3.35506 | -3.93499 | -0.57993 |
| μ [Debye] | 4.54906 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69966068 | Eh |
| Final Single Point Energy | -2044.72400849 | |
| CPCM Dielectric | -0.02901533 | Eh |
| Nuclear Repulsion | 2706.79763672 | Eh |
| Dispersion correction | -0.024347814 | Eh |
Report data
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