GENERAL INFO
| Title: | difenoconazole_RR_CONF93_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465361 |
| 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 | 1.734471 |
| Cl2 | C27 | 1.731668 |
| O3 | C9 | 1.394723 |
| O3 | C10 | 1.430655 |
| O4 | C12 | 1.420294 |
| O4 | C9 | 1.399161 |
| O5 | C22 | 1.369639 |
| O5 | C19 | 1.356168 |
| N6 | C11 | 1.448502 |
| N6 | N7 | 1.343159 |
| N6 | C20 | 1.313739 |
| N7 | C21 | 1.292954 |
| N8 | C21 | 1.355837 |
| N8 | C20 | 1.325278 |
| N8 | H45 | 1.014068 |
| C9 | C11 | 1.542500 |
| C9 | C13 | 1.523267 |
| C10 | C14 | 1.507100 |
| C10 | H28 | 1.096715 |
| C10 | C12 | 1.515700 |
| C11 | H29 | 1.089595 |
| C11 | H30 | 1.086342 |
| C12 | H31 | 1.089386 |
| C12 | H32 | 1.095952 |
| C13 | C16 | 1.392732 |
| C13 | C15 | 1.393024 |
| C14 | H35 | 1.090732 |
| C14 | H34 | 1.090711 |
| C14 | H33 | 1.090015 |
| C15 | C17 | 1.386487 |
| C16 | H36 | 1.080786 |
| C16 | C18 | 1.381786 |
| C17 | H37 | 1.081967 |
| C17 | C19 | 1.387937 |
| C18 | C19 | 1.387507 |
| C18 | H38 | 1.082333 |
| C20 | H39 | 1.077601 |
| C21 | H40 | 1.076893 |
| C22 | C24 | 1.385841 |
| C22 | C23 | 1.388055 |
| C23 | C25 | 1.385486 |
| C23 | H41 | 1.082716 |
| C24 | C26 | 1.386174 |
| C24 | H42 | 1.082522 |
| C25 | H43 | 1.081549 |
| C25 | C27 | 1.386591 |
| C26 | H44 | 1.081640 |
| C26 | C27 | 1.385514 |
Solvation input
| CPCM Dielectric | -0.10734150Eh |
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 | -2045.14979162 | Eh |
| Nuclear Repulsion | 2764.64227166 | Eh |
| Electronic Energy | -4809.79206328 | Eh |
| One Electron Energy | -8277.66768289 | Eh |
| Two Electron Energy | 3467.87561961 | Eh |
| Potential Energy | -4084.18083716 | Eh |
| Kinetic Energy | 2039.03104554 | Eh |
| Virial Ratio | 2.00300081 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.89088 | 23.45099 | -9.43988 |
| y | -7.39681 | 10.68364 | 3.28683 |
| z | 11.46291 | -10.42627 | 1.03664 |
| μ [Debye] | 25.54339 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14979162 | Eh |
| Dispersion correction | -0.02483494 | Eh |
| Final Single Point Energy | -2045.17462656 | Eh |
| CPCM Dielectric | -0.1073415 | Eh |
| Nuclear Repulsion | 2764.64227166 | Eh |
Report data
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