GENERAL INFO
| Title: | difenoconazole_RR_CONF95_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210128 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.731938 |
| Cl2 | C27 | 1.732158 |
| O3 | C10 | 1.423943 |
| O3 | C9 | 1.390082 |
| O4 | C12 | 1.416350 |
| O4 | C9 | 1.396737 |
| O5 | C22 | 1.367322 |
| O5 | C19 | 1.360447 |
| N6 | C11 | 1.438034 |
| N6 | C20 | 1.335582 |
| N6 | N7 | 1.334144 |
| N7 | C21 | 1.306980 |
| N8 | C21 | 1.348221 |
| N8 | C20 | 1.310740 |
| C9 | C11 | 1.530273 |
| C9 | C13 | 1.528624 |
| C10 | C12 | 1.536811 |
| C10 | C14 | 1.513068 |
| C10 | H28 | 1.092869 |
| C11 | H30 | 1.090023 |
| C11 | H29 | 1.087662 |
| C12 | H32 | 1.095911 |
| C12 | H31 | 1.089819 |
| C13 | C15 | 1.394270 |
| C13 | C16 | 1.391911 |
| C14 | H34 | 1.091519 |
| C14 | H35 | 1.091229 |
| C14 | H33 | 1.090149 |
| C15 | C17 | 1.384769 |
| C16 | C18 | 1.384508 |
| C16 | H36 | 1.081310 |
| C17 | C19 | 1.386417 |
| C17 | H37 | 1.082093 |
| C18 | C19 | 1.387144 |
| C18 | H38 | 1.081852 |
| C20 | H39 | 1.078331 |
| C21 | H40 | 1.079046 |
| C22 | C23 | 1.388835 |
| C22 | C24 | 1.386522 |
| C23 | C25 | 1.385523 |
| C23 | H41 | 1.082544 |
| C24 | C26 | 1.385961 |
| C24 | H42 | 1.082324 |
| C25 | C27 | 1.386321 |
| C25 | H43 | 1.081426 |
| C26 | C27 | 1.385493 |
| C26 | H44 | 1.081437 |
Solvation input
| CPCM Dielectric | -0.03076459Eh |
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 | -2044.69803349 | Eh |
| Nuclear Repulsion | 2705.36456465 | Eh |
| Electronic Energy | -4750.06259813 | Eh |
| One Electron Energy | -8181.11609466 | Eh |
| Two Electron Energy | 3431.05349653 | Eh |
| Potential Energy | -4083.40891614 | Eh |
| Kinetic Energy | 2038.71088265 | Eh |
| Virial Ratio | 2.00293673 | |
| Dispersion correction | -0.024592896 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.82560 | -23.10020 | -1.27460 |
| y | -3.33662 | 2.23050 | -1.10613 |
| z | -8.58301 | 7.08660 | -1.49640 |
| μ [Debye] | 5.73307 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69803349 | Eh |
| Final Single Point Energy | -2044.72262638 | |
| CPCM Dielectric | -0.03076459 | Eh |
| Nuclear Repulsion | 2705.36456465 | Eh |
| Dispersion correction | -0.024592896 | Eh |
Report data
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