GENERAL INFO
| Title: | difenoconazole_RR_CONF110_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465369 |
| 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 | 1.734930 |
| Cl2 | C27 | 1.732261 |
| O3 | C9 | 1.399380 |
| O3 | C10 | 1.433432 |
| O4 | C9 | 1.400462 |
| O4 | C12 | 1.420552 |
| O5 | C19 | 1.362412 |
| O5 | C22 | 1.374014 |
| N6 | C20 | 1.314419 |
| N6 | N7 | 1.346203 |
| N6 | C11 | 1.448680 |
| N7 | C21 | 1.293294 |
| N8 | C20 | 1.325130 |
| N8 | C21 | 1.355917 |
| N8 | H45 | 1.014398 |
| C9 | C11 | 1.540634 |
| C9 | C13 | 1.522760 |
| C10 | C12 | 1.513142 |
| C10 | C14 | 1.506973 |
| C10 | H28 | 1.096203 |
| C11 | H29 | 1.088958 |
| C11 | H30 | 1.086395 |
| C12 | H32 | 1.096074 |
| C12 | H31 | 1.088517 |
| C13 | C15 | 1.392800 |
| C13 | C16 | 1.392650 |
| C14 | H33 | 1.090088 |
| C14 | H34 | 1.090352 |
| C14 | H35 | 1.089541 |
| C15 | C17 | 1.385901 |
| C16 | H36 | 1.080455 |
| C16 | C18 | 1.382170 |
| C17 | C19 | 1.387328 |
| C17 | H37 | 1.081860 |
| C18 | H38 | 1.081745 |
| C18 | C19 | 1.386212 |
| C20 | H39 | 1.077524 |
| C21 | H40 | 1.076715 |
| C22 | C24 | 1.388682 |
| C22 | C23 | 1.385387 |
| C23 | H41 | 1.082340 |
| C23 | C25 | 1.386483 |
| C24 | H42 | 1.082790 |
| C24 | C26 | 1.385355 |
| C25 | H43 | 1.081470 |
| C25 | C27 | 1.385312 |
| C26 | C27 | 1.386793 |
| C26 | H44 | 1.081540 |
Solvation input
| CPCM Dielectric | -0.12266264Eh |
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 | -2045.14293475 | Eh |
| Nuclear Repulsion | 2780.48461581 | Eh |
| Electronic Energy | -4825.62755056 | Eh |
| One Electron Energy | -8309.03238155 | Eh |
| Two Electron Energy | 3483.40483099 | Eh |
| Potential Energy | -4084.15323546 | Eh |
| Kinetic Energy | 2039.01030071 | Eh |
| Virial Ratio | 2.00300765 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.39586 | 24.06306 | -8.33280 |
| y | -13.00844 | 15.58401 | 2.57558 |
| z | 10.56289 | -6.31164 | 4.25125 |
| μ [Debye] | 24.66229 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14293475 | Eh |
| Dispersion correction | -0.02527792 | Eh |
| Final Single Point Energy | -2045.16821268 | Eh |
| CPCM Dielectric | -0.12266264 | Eh |
| Nuclear Repulsion | 2780.48461581 | Eh |
Report data
This HTML file
