GENERAL INFO
| Title: | difenoconazole_RS_CONF72_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209866 |
| 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 | 1.733005 |
| Cl2 | C27 | 1.731561 |
| O3 | C10 | 1.427912 |
| O3 | C9 | 1.401968 |
| O4 | C12 | 1.415772 |
| O4 | C9 | 1.398842 |
| O5 | C22 | 1.368811 |
| O5 | C19 | 1.360499 |
| N6 | C11 | 1.438809 |
| N6 | C20 | 1.336188 |
| N6 | N7 | 1.334834 |
| N7 | C21 | 1.307387 |
| N8 | C21 | 1.348512 |
| N8 | C20 | 1.310595 |
| C9 | C11 | 1.542369 |
| C9 | C13 | 1.519008 |
| C10 | C12 | 1.517073 |
| C10 | C14 | 1.507868 |
| C10 | H28 | 1.096293 |
| C11 | H30 | 1.090962 |
| C11 | H29 | 1.087347 |
| C12 | H31 | 1.097587 |
| C12 | H32 | 1.089434 |
| C13 | C15 | 1.393875 |
| C13 | C16 | 1.390733 |
| C14 | H35 | 1.091150 |
| C14 | H34 | 1.090751 |
| C14 | H33 | 1.090110 |
| C15 | C17 | 1.384160 |
| C16 | C18 | 1.384634 |
| C16 | H36 | 1.080443 |
| C17 | C19 | 1.387011 |
| C17 | H37 | 1.082050 |
| C18 | C19 | 1.386538 |
| C18 | H38 | 1.081938 |
| C20 | H39 | 1.078358 |
| C21 | H40 | 1.079007 |
| C22 | C23 | 1.388566 |
| C22 | C24 | 1.385832 |
| C23 | C25 | 1.385056 |
| C23 | H41 | 1.082625 |
| C24 | C26 | 1.386497 |
| C24 | H42 | 1.082300 |
| C25 | C27 | 1.386900 |
| C25 | H43 | 1.081401 |
| C26 | C27 | 1.385417 |
| C26 | H44 | 1.081438 |
Solvation input
| CPCM Dielectric | -0.03045945Eh |
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 | -2044.69787906 | Eh |
| Nuclear Repulsion | 2733.87159379 | Eh |
| Electronic Energy | -4778.56947285 | Eh |
| One Electron Energy | -8238.99185912 | Eh |
| Two Electron Energy | 3460.42238627 | Eh |
| Potential Energy | -4083.39623159 | Eh |
| Kinetic Energy | 2038.69835253 | Eh |
| Virial Ratio | 2.00294282 | |
| Dispersion correction | -0.024534983 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.59075 | -26.76960 | 1.82115 |
| y | -3.16870 | 4.44536 | 1.27666 |
| z | -9.38448 | 8.29112 | -1.09336 |
| μ [Debye] | 6.29929 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69787906 | Eh |
| Final Single Point Energy | -2044.72241404 | |
| CPCM Dielectric | -0.03045945 | Eh |
| Nuclear Repulsion | 2733.87159379 | Eh |
| Dispersion correction | -0.024534983 | Eh |
Report data
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