GENERAL INFO
| Title: | difenoconazole_RR_CONF136_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465385 |
| 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 | 1.735265 |
| Cl2 | C27 | 1.732350 |
| O3 | C10 | 1.432241 |
| O3 | C9 | 1.399194 |
| O4 | C12 | 1.419058 |
| O4 | C9 | 1.399521 |
| O5 | C22 | 1.376760 |
| O5 | C19 | 1.360958 |
| N6 | C11 | 1.449248 |
| N6 | C20 | 1.315144 |
| N6 | N7 | 1.346011 |
| N7 | C21 | 1.293801 |
| N8 | H45 | 1.014390 |
| N8 | C21 | 1.355733 |
| N8 | C20 | 1.324867 |
| C9 | C11 | 1.541048 |
| C9 | C13 | 1.525135 |
| C10 | C12 | 1.514068 |
| C10 | H28 | 1.095838 |
| C10 | C14 | 1.506833 |
| C11 | H29 | 1.088205 |
| C11 | H30 | 1.088729 |
| C12 | H31 | 1.088750 |
| C12 | H32 | 1.096258 |
| C13 | C15 | 1.393173 |
| C13 | C16 | 1.394962 |
| C14 | H35 | 1.090598 |
| C14 | H33 | 1.089703 |
| C14 | H34 | 1.090271 |
| C15 | C17 | 1.387298 |
| C16 | C18 | 1.381171 |
| C16 | H36 | 1.080386 |
| C17 | H37 | 1.081617 |
| C17 | C19 | 1.386834 |
| C18 | H38 | 1.081882 |
| C18 | C19 | 1.387784 |
| C20 | H39 | 1.078512 |
| C21 | H40 | 1.076736 |
| C22 | C23 | 1.387474 |
| C22 | C24 | 1.384325 |
| C23 | H41 | 1.082672 |
| C23 | C25 | 1.385227 |
| C24 | C26 | 1.387270 |
| C24 | H42 | 1.082073 |
| C25 | C27 | 1.387019 |
| C25 | H43 | 1.081271 |
| C26 | H44 | 1.081358 |
| C26 | C27 | 1.385135 |
Solvation input
| CPCM Dielectric | -0.12241960Eh |
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 | -2045.14274320 | Eh |
| Nuclear Repulsion | 2784.74651315 | Eh |
| Electronic Energy | -4829.88925635 | Eh |
| One Electron Energy | -8315.84586041 | Eh |
| Two Electron Energy | 3485.95660406 | Eh |
| Potential Energy | -4084.13995617 | Eh |
| Kinetic Energy | 2038.99721297 | Eh |
| Virial Ratio | 2.00301400 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.36095 | 27.25326 | -5.10769 |
| y | -3.71878 | 7.71182 | 3.99303 |
| z | -13.79710 | 14.18803 | 0.39093 |
| μ [Debye] | 16.50910 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.1427432 | Eh |
| Dispersion correction | -0.02576283 | Eh |
| Final Single Point Energy | -2045.16850603 | Eh |
| CPCM Dielectric | -0.1224196 | Eh |
| Nuclear Repulsion | 2784.74651315 | Eh |
Report data
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