GENERAL INFO
| Title: | difenoconazole_RR_CONF65_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438493 |
| 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 | 1.735308 |
| Cl2 | C27 | 1.732086 |
| O3 | C10 | 1.424641 |
| O3 | C9 | 1.395729 |
| O4 | C9 | 1.401653 |
| O4 | C12 | 1.418531 |
| O5 | C19 | 1.359347 |
| O5 | C22 | 1.367352 |
| N6 | N7 | 1.334584 |
| N6 | C11 | 1.438146 |
| N6 | C20 | 1.335512 |
| N7 | C21 | 1.308054 |
| N8 | C21 | 1.348026 |
| N8 | C20 | 1.310704 |
| C9 | C11 | 1.538164 |
| C9 | C13 | 1.524672 |
| C10 | H28 | 1.091314 |
| C10 | C12 | 1.520087 |
| C10 | C14 | 1.515434 |
| C11 | H30 | 1.088025 |
| C11 | H29 | 1.089175 |
| C12 | H32 | 1.090902 |
| C12 | H31 | 1.094934 |
| C13 | C15 | 1.393551 |
| C13 | C16 | 1.392128 |
| C14 | H33 | 1.090494 |
| C14 | H35 | 1.091149 |
| C14 | H34 | 1.091133 |
| C15 | C17 | 1.386569 |
| C16 | H36 | 1.080475 |
| C16 | C18 | 1.382483 |
| C17 | H37 | 1.081798 |
| C17 | C19 | 1.387400 |
| C18 | H38 | 1.082100 |
| C18 | C19 | 1.386563 |
| C20 | H39 | 1.078155 |
| C21 | H40 | 1.078850 |
| C22 | C23 | 1.386354 |
| C22 | C24 | 1.388733 |
| C23 | H41 | 1.082073 |
| C23 | C25 | 1.385796 |
| C24 | H42 | 1.082276 |
| C24 | C26 | 1.385669 |
| C25 | H43 | 1.081215 |
| C25 | C27 | 1.385136 |
| C26 | H44 | 1.081228 |
| C26 | C27 | 1.386017 |
Solvation input
| CPCM Dielectric | -0.02862611Eh |
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 | -2044.69738465 | Eh |
| Nuclear Repulsion | 2716.92280210 | Eh |
| Electronic Energy | -4761.62018675 | Eh |
| One Electron Energy | -8204.23674530 | Eh |
| Two Electron Energy | 3442.61655855 | Eh |
| Potential Energy | -4083.39987617 | Eh |
| Kinetic Energy | 2038.70249151 | Eh |
| Virial Ratio | 2.00294054 | |
| Dispersion correction | -0.024960977 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.11059 | -28.67043 | -0.55984 |
| y | -9.44674 | 8.04225 | -1.40449 |
| z | -1.34458 | 0.90461 | -0.43997 |
| μ [Debye] | 4.00249 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69738465 | Eh |
| Final Single Point Energy | -2044.72234563 | |
| CPCM Dielectric | -0.02862611 | Eh |
| Nuclear Repulsion | 2716.9228021 | Eh |
| Dispersion correction | -0.024960977 | Eh |
Report data
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