GENERAL INFO
| Title: | difenoconazole_RR_CONF9_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210134 |
| 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 | 1.734148 |
| Cl2 | C27 | 1.732582 |
| O3 | C10 | 1.426659 |
| O3 | C9 | 1.393590 |
| O4 | C12 | 1.417190 |
| O4 | C9 | 1.394994 |
| O5 | C22 | 1.368128 |
| O5 | C19 | 1.364168 |
| N6 | C11 | 1.438336 |
| N6 | C20 | 1.336405 |
| N6 | N7 | 1.334763 |
| N7 | C21 | 1.308722 |
| N8 | C21 | 1.348665 |
| N8 | C20 | 1.310347 |
| C9 | C11 | 1.538355 |
| C9 | C13 | 1.528883 |
| C10 | C12 | 1.536902 |
| C10 | C14 | 1.512635 |
| C10 | H28 | 1.092861 |
| C11 | H29 | 1.089775 |
| C11 | H30 | 1.088278 |
| C12 | H32 | 1.096285 |
| C12 | H31 | 1.089575 |
| C13 | C16 | 1.393085 |
| C13 | C15 | 1.392655 |
| C14 | H33 | 1.091422 |
| C14 | H34 | 1.091261 |
| C14 | H35 | 1.090207 |
| C15 | C17 | 1.386594 |
| C16 | C18 | 1.381713 |
| C16 | H36 | 1.080564 |
| C17 | C19 | 1.384027 |
| C17 | H37 | 1.082055 |
| C18 | C19 | 1.386201 |
| C18 | H38 | 1.082225 |
| C20 | H39 | 1.079292 |
| C21 | H40 | 1.079004 |
| C22 | C24 | 1.390021 |
| C22 | C23 | 1.387101 |
| C23 | C25 | 1.385597 |
| C23 | H41 | 1.082389 |
| C24 | C26 | 1.385803 |
| C24 | H42 | 1.083464 |
| C25 | C27 | 1.385720 |
| C25 | H43 | 1.081493 |
| C26 | C27 | 1.385885 |
| C26 | H44 | 1.081546 |
Solvation input
| CPCM Dielectric | -0.02721864Eh |
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 | -2044.69461961 | Eh |
| Nuclear Repulsion | 2830.35787228 | Eh |
| Electronic Energy | -4875.05249189 | Eh |
| One Electron Energy | -8431.65475898 | Eh |
| Two Electron Energy | 3556.60226709 | Eh |
| Potential Energy | -4083.39519223 | Eh |
| Kinetic Energy | 2038.70057262 | Eh |
| Virial Ratio | 2.00294013 | |
| Dispersion correction | -0.027809245 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.28945 | -21.77189 | 1.51756 |
| y | -7.57357 | 6.06989 | -1.50369 |
| z | -8.47481 | 7.93837 | -0.53644 |
| μ [Debye] | 5.59879 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69461961 | Eh |
| Final Single Point Energy | -2044.72242885 | |
| CPCM Dielectric | -0.02721864 | Eh |
| Nuclear Repulsion | 2830.35787228 | Eh |
| Dispersion correction | -0.027809245 | Eh |
Report data
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