GENERAL INFO
| Title: | difenoconazole_RR_CONF46_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210167 |
| 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 | 1.730503 |
| Cl2 | C27 | 1.732218 |
| O3 | C10 | 1.428076 |
| O3 | C9 | 1.392198 |
| O4 | C12 | 1.415580 |
| O4 | C9 | 1.398792 |
| O5 | C22 | 1.366329 |
| O5 | C19 | 1.360735 |
| N6 | C11 | 1.437615 |
| N6 | C20 | 1.335812 |
| N6 | N7 | 1.334858 |
| N7 | C21 | 1.307753 |
| N8 | C21 | 1.347979 |
| N8 | C20 | 1.309762 |
| C9 | C11 | 1.532677 |
| C9 | C13 | 1.529369 |
| C10 | C12 | 1.534189 |
| C10 | C14 | 1.511971 |
| C10 | H28 | 1.093597 |
| C11 | H30 | 1.090409 |
| C11 | H29 | 1.089227 |
| C12 | H32 | 1.096635 |
| C12 | H31 | 1.089517 |
| C13 | C15 | 1.393666 |
| C13 | C16 | 1.393409 |
| C14 | H33 | 1.091590 |
| C14 | H34 | 1.091057 |
| C14 | H35 | 1.089797 |
| C15 | C17 | 1.386082 |
| C16 | C18 | 1.383357 |
| C16 | H36 | 1.081611 |
| C17 | C19 | 1.384945 |
| C17 | H37 | 1.082072 |
| C18 | C19 | 1.387256 |
| C18 | H38 | 1.081783 |
| C20 | H39 | 1.078561 |
| C21 | H40 | 1.079118 |
| C22 | C23 | 1.388927 |
| C22 | C24 | 1.386770 |
| C23 | C25 | 1.385578 |
| C23 | H41 | 1.082529 |
| C24 | C26 | 1.385674 |
| C24 | H42 | 1.082398 |
| C25 | C27 | 1.386272 |
| C25 | H43 | 1.081451 |
| C26 | C27 | 1.385583 |
| C26 | H44 | 1.081448 |
Solvation input
| CPCM Dielectric | -0.03025167Eh |
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 | -2044.69513427 | Eh |
| Nuclear Repulsion | 2773.02916222 | Eh |
| Electronic Energy | -4817.72429649 | Eh |
| One Electron Energy | -8317.31049902 | Eh |
| Two Electron Energy | 3499.58620254 | Eh |
| Potential Energy | -4083.39874287 | Eh |
| Kinetic Energy | 2038.70360860 | Eh |
| Virial Ratio | 2.00293889 | |
| Dispersion correction | -0.025948306 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.86920 | -20.22991 | 0.63929 |
| y | -6.71748 | 4.78457 | -1.93291 |
| z | -4.40144 | 2.89155 | -1.50989 |
| μ [Debye] | 6.44264 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69513427 | Eh |
| Final Single Point Energy | -2044.72108258 | |
| CPCM Dielectric | -0.03025167 | Eh |
| Nuclear Repulsion | 2773.02916222 | Eh |
| Dispersion correction | -0.025948306 | Eh |
Report data
This HTML file
