GENERAL INFO
| Title: | difenoconazole_RS_CONF74_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438263 |
| 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 | 1.732265 |
| Cl2 | C27 | 1.731577 |
| O3 | C10 | 1.425811 |
| O3 | C9 | 1.394316 |
| O4 | C12 | 1.415029 |
| O4 | C9 | 1.401912 |
| O5 | C19 | 1.360657 |
| O5 | C22 | 1.368134 |
| N6 | N7 | 1.334499 |
| N6 | C20 | 1.335961 |
| N6 | C11 | 1.437161 |
| N7 | C21 | 1.308172 |
| N8 | C21 | 1.348505 |
| N8 | C20 | 1.310451 |
| C9 | C11 | 1.536361 |
| C9 | C13 | 1.525356 |
| C10 | C12 | 1.517041 |
| C10 | C14 | 1.506661 |
| C10 | H28 | 1.097655 |
| C11 | H29 | 1.089885 |
| C11 | H30 | 1.087679 |
| C12 | H32 | 1.090668 |
| C12 | H31 | 1.096783 |
| C13 | C16 | 1.392542 |
| C13 | C15 | 1.393578 |
| C14 | H34 | 1.090470 |
| C14 | H35 | 1.091125 |
| C14 | H33 | 1.090099 |
| C15 | C17 | 1.386604 |
| C16 | H36 | 1.081001 |
| C16 | C18 | 1.382686 |
| C17 | H37 | 1.082042 |
| C17 | C19 | 1.387262 |
| C18 | C19 | 1.385934 |
| C18 | H38 | 1.082143 |
| C20 | H39 | 1.078377 |
| C21 | H40 | 1.079071 |
| C22 | C23 | 1.386568 |
| C22 | C24 | 1.389067 |
| C23 | C25 | 1.385975 |
| C23 | H41 | 1.082434 |
| C24 | C26 | 1.385168 |
| C24 | H42 | 1.082588 |
| C25 | H43 | 1.081554 |
| C25 | C27 | 1.385722 |
| C26 | H44 | 1.081511 |
| C26 | C27 | 1.386531 |
Solvation input
| CPCM Dielectric | -0.02974767Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2044.69934546 | Eh |
| Nuclear Repulsion | 2701.84045347 | Eh |
| Electronic Energy | -4746.53979892 | Eh |
| One Electron Energy | -8174.27773852 | Eh |
| Two Electron Energy | 3427.73793960 | Eh |
| Potential Energy | -4083.39797047 | Eh |
| Kinetic Energy | 2038.69862502 | Eh |
| Virial Ratio | 2.00294341 | |
| Dispersion correction | -0.024393064 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.45216 | -33.56597 | -0.11381 |
| y | 0.06340 | 0.95035 | 1.01375 |
| z | -12.30463 | 10.44967 | -1.85496 |
| μ [Debye] | 5.38087 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69934546 | Eh |
| Final Single Point Energy | -2044.72373852 | |
| CPCM Dielectric | -0.02974767 | Eh |
| Nuclear Repulsion | 2701.84045347 | Eh |
| Dispersion correction | -0.024393064 | Eh |
Report data
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