GENERAL INFO
| Title: | difenoconazole_RR_CONF100_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465328 |
| 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 | 1.734624 |
| Cl2 | C27 | 1.731468 |
| O3 | C10 | 1.435229 |
| O3 | C9 | 1.399068 |
| O4 | C12 | 1.416952 |
| O4 | C9 | 1.390624 |
| O5 | C19 | 1.355364 |
| O5 | C22 | 1.371267 |
| N6 | C20 | 1.313736 |
| N6 | C11 | 1.447495 |
| N6 | N7 | 1.343034 |
| N7 | C21 | 1.293117 |
| N8 | C20 | 1.324958 |
| N8 | C21 | 1.356015 |
| N8 | H45 | 1.014147 |
| C9 | C11 | 1.536392 |
| C9 | C13 | 1.526678 |
| C10 | C12 | 1.524839 |
| C10 | H28 | 1.094477 |
| C10 | C14 | 1.508918 |
| C11 | H30 | 1.089528 |
| C11 | H29 | 1.087078 |
| C12 | H32 | 1.096639 |
| C12 | H31 | 1.088912 |
| C13 | C15 | 1.392793 |
| C13 | C16 | 1.393434 |
| C14 | H35 | 1.090879 |
| C14 | H33 | 1.090246 |
| C14 | H34 | 1.091160 |
| C15 | C17 | 1.386989 |
| C16 | C18 | 1.380965 |
| C16 | H36 | 1.080589 |
| C17 | H37 | 1.081764 |
| C17 | C19 | 1.387698 |
| C18 | C19 | 1.388256 |
| C18 | H38 | 1.082306 |
| C20 | H39 | 1.077479 |
| C21 | H40 | 1.076976 |
| C22 | C23 | 1.387686 |
| C22 | C24 | 1.384963 |
| C23 | H41 | 1.082966 |
| C23 | C25 | 1.385093 |
| C24 | H42 | 1.082470 |
| C24 | C26 | 1.386718 |
| C25 | C27 | 1.387139 |
| C25 | H43 | 1.081558 |
| C26 | C27 | 1.385377 |
| C26 | H44 | 1.081664 |
Solvation input
| CPCM Dielectric | -0.10631124Eh |
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 | -2045.14910100 | Eh |
| Nuclear Repulsion | 2780.75011799 | Eh |
| Electronic Energy | -4825.89921899 | Eh |
| One Electron Energy | -8309.56743522 | Eh |
| Two Electron Energy | 3483.66821623 | Eh |
| Potential Energy | -4084.19085894 | Eh |
| Kinetic Energy | 2039.04175794 | Eh |
| Virial Ratio | 2.00299520 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.31838 | 21.83287 | -8.48550 |
| y | -14.72121 | 16.49368 | 1.77247 |
| z | -16.12653 | 12.29201 | -3.83452 |
| μ [Debye] | 24.09336 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.149101 | Eh |
| Dispersion correction | -0.02555616 | Eh |
| Final Single Point Energy | -2045.17465715 | Eh |
| CPCM Dielectric | -0.10631124 | Eh |
| Nuclear Repulsion | 2780.75011799 | Eh |
Report data
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