GENERAL INFO
| Title: | difenoconazole_RR_CONF99_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438425 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.732196 |
| Cl2 | C27 | 1.732113 |
| O3 | C10 | 1.425903 |
| O3 | C9 | 1.393508 |
| O4 | C12 | 1.417327 |
| O4 | C9 | 1.398113 |
| O5 | C22 | 1.372505 |
| O5 | C19 | 1.364522 |
| N6 | C11 | 1.438630 |
| N6 | C20 | 1.332766 |
| N6 | N7 | 1.334941 |
| N7 | C21 | 1.306042 |
| N8 | C20 | 1.310148 |
| N8 | C21 | 1.345895 |
| C9 | C11 | 1.527906 |
| C9 | C13 | 1.528668 |
| C10 | C14 | 1.512195 |
| C10 | H28 | 1.092353 |
| C10 | C12 | 1.535766 |
| C11 | H29 | 1.087163 |
| C11 | H30 | 1.089590 |
| C12 | H32 | 1.095603 |
| C12 | H31 | 1.089030 |
| C13 | C15 | 1.393822 |
| C13 | C16 | 1.391852 |
| C14 | H35 | 1.090998 |
| C14 | H33 | 1.089635 |
| C14 | H34 | 1.091053 |
| C15 | C17 | 1.384860 |
| C16 | C18 | 1.384287 |
| C16 | H36 | 1.081034 |
| C17 | H37 | 1.081801 |
| C17 | C19 | 1.386143 |
| C18 | H38 | 1.081611 |
| C18 | C19 | 1.386867 |
| C20 | H39 | 1.077638 |
| C21 | H40 | 1.078558 |
| C22 | C24 | 1.388425 |
| C22 | C23 | 1.385709 |
| C23 | H41 | 1.081871 |
| C23 | C25 | 1.386250 |
| C24 | C26 | 1.385434 |
| C24 | H42 | 1.082154 |
| C25 | C27 | 1.385215 |
| C25 | H43 | 1.080965 |
| C26 | H44 | 1.081076 |
| C26 | C27 | 1.386360 |
Solvation input
| CPCM Dielectric | -0.03611055Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| 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 | -2044.68831107 | Eh |
| Nuclear Repulsion | 2709.30996987 | Eh |
| Electronic Energy | -4753.99828094 | Eh |
| One Electron Energy | -8188.94686458 | Eh |
| Two Electron Energy | 3434.94858363 | Eh |
| Potential Energy | -4083.41361296 | Eh |
| Kinetic Energy | 2038.72530188 | Eh |
| Virial Ratio | 2.00292487 | |
| Dispersion correction | -0.024563094 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.91866 | -19.68900 | -1.77034 |
| y | 0.36967 | -0.99294 | -0.62327 |
| z | -6.88657 | 5.54448 | -1.34209 |
| μ [Debye] | 5.86476 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68831107 | Eh |
| Final Single Point Energy | -2044.71287417 | |
| CPCM Dielectric | -0.03611055 | Eh |
| Nuclear Repulsion | 2709.30996987 | Eh |
| Dispersion correction | -0.024563094 | Eh |
Report data
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