GENERAL INFO
| Title: | difenoconazole_RS_CONF70_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209867 |
| 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 | 1.731539 |
| Cl2 | C27 | 1.732208 |
| O3 | C10 | 1.430647 |
| O3 | C9 | 1.400572 |
| O4 | C12 | 1.414796 |
| O4 | C9 | 1.388640 |
| O5 | C22 | 1.369166 |
| O5 | C19 | 1.360287 |
| N6 | C11 | 1.437734 |
| N6 | C20 | 1.335673 |
| N6 | N7 | 1.334774 |
| N7 | C21 | 1.307725 |
| N8 | C21 | 1.347870 |
| N8 | C20 | 1.309736 |
| C9 | C11 | 1.531487 |
| C9 | C13 | 1.530007 |
| C10 | C12 | 1.535264 |
| C10 | C14 | 1.511425 |
| C10 | H28 | 1.093820 |
| C11 | H29 | 1.090423 |
| C11 | H30 | 1.089056 |
| C12 | H32 | 1.095143 |
| C12 | H31 | 1.090171 |
| C13 | C16 | 1.394796 |
| C13 | C15 | 1.392630 |
| C14 | H35 | 1.091684 |
| C14 | H33 | 1.090774 |
| C14 | H34 | 1.090611 |
| C15 | C17 | 1.388449 |
| C16 | C18 | 1.381183 |
| C16 | H36 | 1.081372 |
| C17 | C19 | 1.385526 |
| C17 | H37 | 1.081799 |
| C18 | C19 | 1.387055 |
| C18 | H38 | 1.082120 |
| C20 | H39 | 1.078536 |
| C21 | H40 | 1.078993 |
| C22 | C24 | 1.388851 |
| C22 | C23 | 1.385451 |
| C23 | C25 | 1.386731 |
| C23 | H41 | 1.082298 |
| C24 | C26 | 1.384886 |
| C24 | H42 | 1.082622 |
| C25 | C27 | 1.385110 |
| C25 | H43 | 1.081380 |
| C26 | C27 | 1.386765 |
| C26 | H44 | 1.081436 |
Solvation input
| CPCM Dielectric | -0.03023827Eh |
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 | -2044.69614654 | Eh |
| Nuclear Repulsion | 2776.99991738 | Eh |
| Electronic Energy | -4821.69606392 | Eh |
| One Electron Energy | -8325.38266953 | Eh |
| Two Electron Energy | 3503.68660561 | Eh |
| Potential Energy | -4083.40184600 | Eh |
| Kinetic Energy | 2038.70569946 | Eh |
| Virial Ratio | 2.00293836 | |
| Dispersion correction | -0.025305760 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.99906 | -29.56045 | 1.43862 |
| y | 7.60263 | -5.52614 | 2.07649 |
| z | -9.56004 | 8.52812 | -1.03192 |
| μ [Debye] | 6.93604 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69614654 | Eh |
| Final Single Point Energy | -2044.7214523 | |
| CPCM Dielectric | -0.03023827 | Eh |
| Nuclear Repulsion | 2776.99991738 | Eh |
| Dispersion correction | -0.025305760 | Eh |
Report data
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