GENERAL INFO
| Title: | difenoconazole_RR_CONF121_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466407 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H18Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.734843 |
| Cl2 | C27 | 1.732189 |
| O3 | C9 | 1.395471 |
| O3 | C10 | 1.430431 |
| O4 | C9 | 1.402666 |
| O4 | C12 | 1.421104 |
| O5 | C19 | 1.360782 |
| O5 | C22 | 1.374752 |
| N6 | C20 | 1.314974 |
| N6 | C11 | 1.448069 |
| N6 | N7 | 1.345491 |
| N7 | C21 | 1.293811 |
| N8 | C20 | 1.324843 |
| N8 | C21 | 1.355933 |
| N8 | H45 | 1.014455 |
| C9 | C11 | 1.543388 |
| C9 | C13 | 1.522487 |
| C10 | C12 | 1.513828 |
| C10 | H28 | 1.096350 |
| C10 | C14 | 1.506382 |
| C11 | H29 | 1.087635 |
| C11 | H30 | 1.088733 |
| C12 | H32 | 1.096146 |
| C12 | H31 | 1.089277 |
| C13 | C16 | 1.393920 |
| C13 | C15 | 1.394142 |
| C14 | H33 | 1.090535 |
| C14 | H34 | 1.089610 |
| C14 | H35 | 1.090039 |
| C15 | C17 | 1.386221 |
| C16 | H36 | 1.080176 |
| C16 | C18 | 1.381755 |
| C17 | H37 | 1.081699 |
| C17 | C19 | 1.387244 |
| C18 | C19 | 1.386724 |
| C18 | H38 | 1.081914 |
| C20 | H39 | 1.078373 |
| C21 | H40 | 1.076603 |
| C22 | C23 | 1.384830 |
| C22 | C24 | 1.388329 |
| C23 | H41 | 1.082095 |
| C23 | C25 | 1.386730 |
| C24 | H42 | 1.082479 |
| C24 | C26 | 1.385283 |
| C25 | C27 | 1.385241 |
| C25 | H43 | 1.081216 |
| C26 | C27 | 1.386679 |
| C26 | H44 | 1.081369 |
Solvation input
| CPCM Dielectric | -0.11992976Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2045.14295219 | Eh |
| Nuclear Repulsion | 2766.34787867 | Eh |
| Electronic Energy | -4811.49083086 | Eh |
| One Electron Energy | -8279.55709687 | Eh |
| Two Electron Energy | 3468.06626600 | Eh |
| Potential Energy | -4084.15130522 | Eh |
| Kinetic Energy | 2039.00835303 | Eh |
| Virial Ratio | 2.00300862 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.77958 | 26.30606 | -6.47352 |
| y | -4.97277 | 9.12603 | 4.15326 |
| z | -13.13198 | 12.72427 | -0.40771 |
| μ [Debye] | 19.57716 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14295219 | Eh |
| Dispersion correction | -0.02522208 | Eh |
| Final Single Point Energy | -2045.16817427 | Eh |
| CPCM Dielectric | -0.11992976 | Eh |
| Nuclear Repulsion | 2766.34787867 | Eh |
Report data
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