GENERAL INFO
| Title: | difenoconazole_RS_CONF121_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438325 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.733793 |
| Cl2 | C27 | 1.732280 |
| O3 | C10 | 1.429369 |
| O3 | C9 | 1.400883 |
| O4 | C9 | 1.392990 |
| O4 | C12 | 1.417778 |
| O5 | C22 | 1.366014 |
| O5 | C19 | 1.359054 |
| N6 | C11 | 1.439529 |
| N6 | C20 | 1.335970 |
| N6 | N7 | 1.334539 |
| N7 | C21 | 1.307454 |
| N8 | C20 | 1.310355 |
| N8 | C21 | 1.347888 |
| C9 | C11 | 1.536195 |
| C9 | C13 | 1.527357 |
| C10 | C14 | 1.513980 |
| C10 | H28 | 1.092409 |
| C10 | C12 | 1.521465 |
| C11 | H30 | 1.089242 |
| C11 | H29 | 1.090383 |
| C12 | H31 | 1.089668 |
| C12 | H32 | 1.095842 |
| C13 | C16 | 1.392385 |
| C13 | C15 | 1.393922 |
| C14 | H34 | 1.091714 |
| C14 | H33 | 1.091065 |
| C14 | H35 | 1.090725 |
| C15 | C17 | 1.384631 |
| C16 | H36 | 1.081343 |
| C16 | C18 | 1.384724 |
| C17 | H37 | 1.082092 |
| C17 | C19 | 1.386617 |
| C18 | H38 | 1.081790 |
| C18 | C19 | 1.387098 |
| C20 | H39 | 1.079173 |
| C21 | H40 | 1.079108 |
| C22 | C23 | 1.388696 |
| C22 | C24 | 1.386857 |
| C23 | H41 | 1.082362 |
| C23 | C25 | 1.386135 |
| C24 | H42 | 1.082221 |
| C24 | C26 | 1.385378 |
| C25 | H43 | 1.081454 |
| C25 | C27 | 1.386037 |
| C26 | H44 | 1.081307 |
| C26 | C27 | 1.385620 |
Solvation input
| CPCM Dielectric | -0.03038181Eh |
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 | -2044.69692208 | Eh |
| Nuclear Repulsion | 2738.75907927 | Eh |
| Electronic Energy | -4783.45600135 | Eh |
| One Electron Energy | -8248.25817695 | Eh |
| Two Electron Energy | 3464.80217560 | Eh |
| Potential Energy | -4083.39439967 | Eh |
| Kinetic Energy | 2038.69747759 | Eh |
| Virial Ratio | 2.00294278 | |
| Dispersion correction | -0.024869728 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.92164 | -25.24579 | 0.67585 |
| y | -0.00693 | 1.64870 | 1.64176 |
| z | 10.25273 | -9.83736 | 0.41536 |
| μ [Debye] | 4.63464 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69692208 | Eh |
| Final Single Point Energy | -2044.72179181 | |
| CPCM Dielectric | -0.03038181 | Eh |
| Nuclear Repulsion | 2738.75907927 | Eh |
| Dispersion correction | -0.024869728 | Eh |
Report data
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