GENERAL INFO
| Title: | difenoconazole_RR_CONF137_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465386 |
| 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 | 1.734856 |
| Cl2 | C27 | 1.731949 |
| O3 | C9 | 1.400431 |
| O3 | C10 | 1.435196 |
| O4 | C12 | 1.418078 |
| O4 | C9 | 1.394445 |
| O5 | C22 | 1.376463 |
| O5 | C19 | 1.360240 |
| N6 | C20 | 1.315510 |
| N6 | C11 | 1.448048 |
| N6 | N7 | 1.345768 |
| N7 | C21 | 1.293664 |
| N8 | H45 | 1.014462 |
| N8 | C20 | 1.324788 |
| N8 | C21 | 1.355980 |
| C9 | C11 | 1.538634 |
| C9 | C13 | 1.527816 |
| C10 | C14 | 1.507842 |
| C10 | C12 | 1.520167 |
| C10 | H28 | 1.094440 |
| C11 | H30 | 1.088226 |
| C11 | H29 | 1.088063 |
| C12 | H32 | 1.096630 |
| C12 | H31 | 1.088399 |
| C13 | C15 | 1.393771 |
| C13 | C16 | 1.394543 |
| C14 | H34 | 1.090828 |
| C14 | H35 | 1.089697 |
| C14 | H33 | 1.090642 |
| C15 | C17 | 1.387124 |
| C16 | C18 | 1.381272 |
| C16 | H36 | 1.080427 |
| C17 | H37 | 1.081822 |
| C17 | C19 | 1.387211 |
| C18 | H38 | 1.081872 |
| C18 | C19 | 1.387668 |
| C20 | H39 | 1.078623 |
| C21 | H40 | 1.076791 |
| C22 | C23 | 1.387632 |
| C22 | C24 | 1.384487 |
| C23 | H41 | 1.082782 |
| C23 | C25 | 1.385439 |
| C24 | C26 | 1.387010 |
| C24 | H42 | 1.082161 |
| C25 | C27 | 1.387255 |
| C25 | H43 | 1.081457 |
| C26 | H44 | 1.081368 |
| C26 | C27 | 1.385299 |
Solvation input
| CPCM Dielectric | -0.12268346Eh |
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 | -2045.14254216 | Eh |
| Nuclear Repulsion | 2791.11706591 | Eh |
| Electronic Energy | -4836.25960807 | Eh |
| One Electron Energy | -8328.37785743 | Eh |
| Two Electron Energy | 3492.11824937 | Eh |
| Potential Energy | -4084.13987469 | Eh |
| Kinetic Energy | 2038.99733253 | Eh |
| Virial Ratio | 2.00301384 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.44856 | 25.66298 | -4.78557 |
| y | -4.17962 | 8.12915 | 3.94953 |
| z | -14.66357 | 14.77829 | 0.11471 |
| μ [Debye] | 15.77424 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14254216 | Eh |
| Dispersion correction | -0.02609867 | Eh |
| Final Single Point Energy | -2045.16864083 | Eh |
| CPCM Dielectric | -0.12268346 | Eh |
| Nuclear Repulsion | 2791.11706591 | Eh |
Report data
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