GENERAL INFO
| Title: | difenoconazole_RR_CONF44_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465353 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H18Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.733033 |
| Cl2 | C27 | 1.732253 |
| O3 | C10 | 1.428740 |
| O3 | C9 | 1.391060 |
| O4 | C9 | 1.395094 |
| O4 | C12 | 1.419356 |
| O5 | C22 | 1.368733 |
| O5 | C19 | 1.356736 |
| N6 | C11 | 1.447239 |
| N6 | C20 | 1.313792 |
| N6 | N7 | 1.342877 |
| N7 | C21 | 1.292418 |
| N8 | C20 | 1.325383 |
| N8 | C21 | 1.356570 |
| N8 | H45 | 1.014121 |
| C9 | C11 | 1.530250 |
| C9 | C13 | 1.524943 |
| C10 | C12 | 1.536616 |
| C10 | H28 | 1.092716 |
| C10 | C14 | 1.511897 |
| C11 | H30 | 1.088993 |
| C11 | H29 | 1.086875 |
| C12 | H32 | 1.095189 |
| C12 | H31 | 1.089575 |
| C13 | C16 | 1.391371 |
| C13 | C15 | 1.394484 |
| C14 | H35 | 1.090264 |
| C14 | H33 | 1.091442 |
| C14 | H34 | 1.091158 |
| C15 | C17 | 1.383497 |
| C16 | C18 | 1.384304 |
| C16 | H36 | 1.081290 |
| C17 | H37 | 1.082264 |
| C17 | C19 | 1.387843 |
| C18 | C19 | 1.387284 |
| C18 | H38 | 1.081745 |
| C20 | H39 | 1.077671 |
| C21 | H40 | 1.077034 |
| C22 | C23 | 1.386001 |
| C22 | C24 | 1.388565 |
| C23 | C25 | 1.386253 |
| C23 | H41 | 1.082594 |
| C24 | H42 | 1.082829 |
| C24 | C26 | 1.385416 |
| C25 | H43 | 1.081682 |
| C25 | C27 | 1.385580 |
| C26 | H44 | 1.081579 |
| C26 | C27 | 1.386535 |
Solvation input
| CPCM Dielectric | -0.10662430Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| 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 | -2045.15006015 | Eh |
| Nuclear Repulsion | 2733.70193007 | Eh |
| Electronic Energy | -4778.85199022 | Eh |
| One Electron Energy | -8215.76540446 | Eh |
| Two Electron Energy | 3436.91341425 | Eh |
| Potential Energy | -4084.19786856 | Eh |
| Kinetic Energy | 2039.04780841 | Eh |
| Virial Ratio | 2.00299270 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.93908 | 13.74859 | -10.19049 |
| y | -9.05494 | 9.15279 | 0.09786 |
| z | 4.60277 | -1.62691 | 2.97586 |
| μ [Debye] | 26.98516 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.15006015 | Eh |
| Dispersion correction | -0.02515021 | Eh |
| Final Single Point Energy | -2045.17521036 | Eh |
| CPCM Dielectric | -0.1066243 | Eh |
| Nuclear Repulsion | 2733.70193007 | Eh |
Report data
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