GENERAL INFO
| Title: | difenoconazole_RS_CONF105_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209944 |
| 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 | 1.735396 |
| Cl2 | C27 | 1.731993 |
| O3 | C10 | 1.430495 |
| O3 | C9 | 1.397918 |
| O4 | C12 | 1.416063 |
| O4 | C9 | 1.393193 |
| O5 | C22 | 1.369573 |
| O5 | C19 | 1.359345 |
| N6 | C11 | 1.438728 |
| N6 | C20 | 1.336186 |
| N6 | N7 | 1.334516 |
| N7 | C21 | 1.307431 |
| N8 | C21 | 1.348146 |
| N8 | C20 | 1.309826 |
| C9 | C11 | 1.534598 |
| C9 | C13 | 1.528978 |
| C10 | C12 | 1.526651 |
| C10 | C14 | 1.512863 |
| C10 | H28 | 1.093114 |
| C11 | H30 | 1.089561 |
| C11 | H29 | 1.088633 |
| C12 | H32 | 1.095687 |
| C12 | H31 | 1.089689 |
| C13 | C15 | 1.393301 |
| C13 | C16 | 1.393088 |
| C14 | H35 | 1.091349 |
| C14 | H33 | 1.090543 |
| C14 | H34 | 1.090524 |
| C15 | C17 | 1.386885 |
| C16 | C18 | 1.382208 |
| C16 | H36 | 1.080706 |
| C17 | C19 | 1.387174 |
| C17 | H37 | 1.081932 |
| C18 | C19 | 1.386682 |
| C18 | H38 | 1.082092 |
| C20 | H39 | 1.079182 |
| C21 | H40 | 1.079038 |
| C22 | C23 | 1.388623 |
| C22 | C24 | 1.385477 |
| C23 | C25 | 1.385115 |
| C23 | H41 | 1.082625 |
| C24 | C26 | 1.386697 |
| C24 | H42 | 1.082219 |
| C25 | C27 | 1.386809 |
| C25 | H43 | 1.081360 |
| C26 | C27 | 1.385179 |
| C26 | H44 | 1.081384 |
Solvation input
| CPCM Dielectric | -0.03002302Eh |
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 | -2044.69727185 | Eh |
| Nuclear Repulsion | 2751.28263315 | Eh |
| Electronic Energy | -4795.97990500 | Eh |
| One Electron Energy | -8273.25240768 | Eh |
| Two Electron Energy | 3477.27250268 | Eh |
| Potential Energy | -4083.39969983 | Eh |
| Kinetic Energy | 2038.70242798 | Eh |
| Virial Ratio | 2.00294052 | |
| Dispersion correction | -0.025122950 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.43708 | -31.10818 | 0.32891 |
| y | 0.86853 | 0.93614 | 1.80467 |
| z | -8.89734 | 8.86216 | -0.03518 |
| μ [Debye] | 4.66352 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69727185 | Eh |
| Final Single Point Energy | -2044.7223948 | |
| CPCM Dielectric | -0.03002302 | Eh |
| Nuclear Repulsion | 2751.28263315 | Eh |
| Dispersion correction | -0.025122950 | Eh |
Report data
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