GENERAL INFO
| Title: | difenoconazole_RR_CONF54_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210162 |
| 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 | 1.733670 |
| Cl2 | C27 | 1.731594 |
| O3 | C10 | 1.426264 |
| O3 | C9 | 1.394725 |
| O4 | C12 | 1.416827 |
| O4 | C9 | 1.395610 |
| O5 | C22 | 1.369228 |
| O5 | C19 | 1.360509 |
| N6 | C11 | 1.437836 |
| N6 | C20 | 1.335721 |
| N6 | N7 | 1.333955 |
| N7 | C21 | 1.308672 |
| N8 | C21 | 1.347725 |
| N8 | C20 | 1.309834 |
| C9 | C11 | 1.534209 |
| C9 | C13 | 1.528591 |
| C10 | C12 | 1.536343 |
| C10 | C14 | 1.512501 |
| C10 | H28 | 1.093035 |
| C11 | H29 | 1.090267 |
| C11 | H30 | 1.088624 |
| C12 | H32 | 1.096287 |
| C12 | H31 | 1.089635 |
| C13 | C15 | 1.393414 |
| C13 | C16 | 1.392367 |
| C14 | H33 | 1.091452 |
| C14 | H34 | 1.091195 |
| C14 | H35 | 1.090164 |
| C15 | C17 | 1.385241 |
| C16 | C18 | 1.383476 |
| C16 | H36 | 1.080997 |
| C17 | C19 | 1.386491 |
| C17 | H37 | 1.082118 |
| C18 | C19 | 1.387295 |
| C18 | H38 | 1.081842 |
| C20 | H39 | 1.079139 |
| C21 | H40 | 1.079046 |
| C22 | C24 | 1.388630 |
| C22 | C23 | 1.385664 |
| C23 | C25 | 1.386577 |
| C23 | H41 | 1.082307 |
| C24 | C26 | 1.384910 |
| C24 | H42 | 1.082670 |
| C25 | C27 | 1.385379 |
| C25 | H43 | 1.081446 |
| C26 | C27 | 1.386805 |
| C26 | H44 | 1.081406 |
Solvation input
| CPCM Dielectric | -0.03042157Eh |
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 | -2044.69716642 | Eh |
| Nuclear Repulsion | 2778.31848321 | Eh |
| Electronic Energy | -4823.01564963 | Eh |
| One Electron Energy | -8327.39853515 | Eh |
| Two Electron Energy | 3504.38288552 | Eh |
| Potential Energy | -4083.39911362 | Eh |
| Kinetic Energy | 2038.70194719 | Eh |
| Virial Ratio | 2.00294070 | |
| Dispersion correction | -0.026123621 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.23183 | -18.67104 | 0.56079 |
| y | -5.29495 | 3.51525 | -1.77970 |
| z | -5.46561 | 5.23821 | -0.22739 |
| μ [Debye] | 4.77800 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69716642 | Eh |
| Final Single Point Energy | -2044.72329004 | |
| CPCM Dielectric | -0.03042157 | Eh |
| Nuclear Repulsion | 2778.31848321 | Eh |
| Dispersion correction | -0.026123621 | Eh |
Report data
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