GENERAL INFO
| Title: | difenoconazole_RR_CONF97_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466319 |
| 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 | 1.733410 |
| Cl2 | C27 | 1.732162 |
| O3 | C9 | 1.399030 |
| O3 | C10 | 1.434902 |
| O4 | C12 | 1.420404 |
| O4 | C9 | 1.397317 |
| O5 | C19 | 1.360452 |
| O5 | C22 | 1.376531 |
| N6 | N7 | 1.337312 |
| N6 | C11 | 1.448706 |
| N6 | C20 | 1.324088 |
| N7 | H45 | 1.017024 |
| N7 | C21 | 1.318533 |
| N8 | C21 | 1.323728 |
| N8 | C20 | 1.322899 |
| C9 | C11 | 1.539244 |
| C9 | C13 | 1.525664 |
| C10 | C12 | 1.516299 |
| C10 | H28 | 1.095048 |
| C10 | C14 | 1.507311 |
| C11 | H29 | 1.089702 |
| C11 | H30 | 1.087276 |
| C12 | H32 | 1.096113 |
| C12 | H31 | 1.088351 |
| C13 | C16 | 1.391581 |
| C13 | C15 | 1.395016 |
| C14 | H35 | 1.090466 |
| C14 | H33 | 1.090450 |
| C14 | H34 | 1.089652 |
| C15 | C17 | 1.382938 |
| C16 | H36 | 1.080708 |
| C16 | C18 | 1.385057 |
| C17 | C19 | 1.388348 |
| C17 | H37 | 1.081997 |
| C18 | H38 | 1.081410 |
| C18 | C19 | 1.386568 |
| C20 | H39 | 1.078866 |
| C21 | H40 | 1.077687 |
| C22 | C24 | 1.384008 |
| C22 | C23 | 1.387217 |
| C23 | H41 | 1.082438 |
| C23 | C25 | 1.385064 |
| C24 | C26 | 1.387111 |
| C24 | H42 | 1.081939 |
| C25 | H43 | 1.081192 |
| C25 | C27 | 1.386909 |
| C26 | C27 | 1.385170 |
| C26 | H44 | 1.081170 |
Solvation input
| CPCM Dielectric | -0.11960053Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2045.13261676 | Eh |
| Nuclear Repulsion | 2787.99511203 | Eh |
| Electronic Energy | -4833.12772879 | Eh |
| One Electron Energy | -8321.51794821 | Eh |
| Two Electron Energy | 3488.39021942 | Eh |
| Potential Energy | -4084.13952073 | Eh |
| Kinetic Energy | 2039.00690397 | Eh |
| Virial Ratio | 2.00300426 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.51706 | -17.16884 | 6.34822 |
| y | 14.08706 | -11.32580 | 2.76126 |
| z | -10.60769 | 12.69489 | 2.08720 |
| μ [Debye] | 18.37859 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13261676 | Eh |
| Dispersion correction | -0.02597285 | Eh |
| Final Single Point Energy | -2045.15858961 | Eh |
| CPCM Dielectric | -0.11960053 | Eh |
| Nuclear Repulsion | 2787.99511203 | Eh |
Report data
This HTML file
