GENERAL INFO
| Title: | difenoconazole_RR_CONF70_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466435 |
| 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 | 1.733948 |
| Cl2 | C27 | 1.731791 |
| O3 | C10 | 1.435090 |
| O3 | C9 | 1.400336 |
| O4 | C12 | 1.416172 |
| O4 | C9 | 1.393526 |
| O5 | C19 | 1.361841 |
| O5 | C22 | 1.373055 |
| N6 | C11 | 1.447169 |
| N6 | C20 | 1.314043 |
| N6 | N7 | 1.345234 |
| N7 | C21 | 1.293249 |
| N8 | H45 | 1.013989 |
| N8 | C20 | 1.325475 |
| N8 | C21 | 1.355557 |
| C9 | C11 | 1.530204 |
| C9 | C13 | 1.525937 |
| C10 | C12 | 1.525977 |
| C10 | H28 | 1.093756 |
| C10 | C14 | 1.509215 |
| C11 | H30 | 1.087029 |
| C11 | H29 | 1.088469 |
| C12 | H32 | 1.096385 |
| C12 | H31 | 1.088574 |
| C13 | C15 | 1.394727 |
| C13 | C16 | 1.391676 |
| C14 | H34 | 1.090958 |
| C14 | H33 | 1.089759 |
| C14 | H35 | 1.090660 |
| C15 | C17 | 1.384271 |
| C16 | H36 | 1.080389 |
| C16 | C18 | 1.384135 |
| C17 | C19 | 1.386995 |
| C17 | H37 | 1.082013 |
| C18 | H38 | 1.081458 |
| C18 | C19 | 1.387141 |
| C20 | H39 | 1.077298 |
| C21 | H40 | 1.076514 |
| C22 | C23 | 1.385294 |
| C22 | C24 | 1.388234 |
| C23 | C25 | 1.386303 |
| C23 | H41 | 1.082123 |
| C24 | C26 | 1.385389 |
| C24 | H42 | 1.082503 |
| C25 | H43 | 1.081296 |
| C25 | C27 | 1.385115 |
| C26 | H44 | 1.081375 |
| C26 | C27 | 1.386712 |
Solvation input
| CPCM Dielectric | -0.12132330Eh |
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 | -2045.14483577 | Eh |
| Nuclear Repulsion | 2723.02204904 | Eh |
| Electronic Energy | -4768.16688481 | Eh |
| One Electron Energy | -8194.32105390 | Eh |
| Two Electron Energy | 3426.15416909 | Eh |
| Potential Energy | -4084.16921247 | Eh |
| Kinetic Energy | 2039.02437669 | Eh |
| Virial Ratio | 2.00300166 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.59723 | 14.22614 | -10.37109 |
| y | -10.76380 | 10.45667 | -0.30712 |
| z | -8.03407 | 5.02346 | -3.01061 |
| μ [Debye] | 27.46055 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14483577 | Eh |
| Dispersion correction | -0.02479737 | Eh |
| Final Single Point Energy | -2045.16963315 | Eh |
| CPCM Dielectric | -0.1213233 | Eh |
| Nuclear Repulsion | 2723.02204904 | Eh |
Report data
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