GENERAL INFO
| Title: | difenoconazole_RR_CONF94_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210056 |
| 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 | 1.733024 |
| Cl2 | C27 | 1.731993 |
| O3 | C10 | 1.423303 |
| O3 | C9 | 1.393329 |
| O4 | C12 | 1.420974 |
| O4 | C9 | 1.405428 |
| O5 | C22 | 1.370997 |
| O5 | C19 | 1.364473 |
| N6 | C11 | 1.437769 |
| N6 | N7 | 1.335331 |
| N6 | C20 | 1.333440 |
| N7 | C21 | 1.306501 |
| N8 | C21 | 1.346151 |
| N8 | C20 | 1.310395 |
| C9 | C11 | 1.534950 |
| C9 | C13 | 1.526462 |
| C10 | C12 | 1.521758 |
| C10 | C14 | 1.516580 |
| C10 | H28 | 1.090817 |
| C11 | H30 | 1.089035 |
| C11 | H29 | 1.086934 |
| C12 | H31 | 1.094029 |
| C12 | H32 | 1.090840 |
| C13 | C15 | 1.393676 |
| C13 | C16 | 1.392010 |
| C14 | H35 | 1.091001 |
| C14 | H34 | 1.090411 |
| C14 | H33 | 1.090102 |
| C15 | C17 | 1.384834 |
| C16 | C18 | 1.384487 |
| C16 | H36 | 1.080122 |
| C17 | C19 | 1.385799 |
| C17 | H37 | 1.081840 |
| C18 | C19 | 1.386672 |
| C18 | H38 | 1.081701 |
| C20 | H39 | 1.077769 |
| C21 | H40 | 1.078657 |
| C22 | C23 | 1.388623 |
| C22 | C24 | 1.386926 |
| C23 | C25 | 1.385889 |
| C23 | H41 | 1.082225 |
| C24 | C26 | 1.385589 |
| C24 | H42 | 1.082149 |
| C25 | C27 | 1.386110 |
| C25 | H43 | 1.081150 |
| C26 | C27 | 1.385681 |
| C26 | H44 | 1.081263 |
Solvation input
| CPCM Dielectric | -0.03490358Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| 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 | -2044.68772458 | Eh |
| Nuclear Repulsion | 2703.87998699 | Eh |
| Electronic Energy | -4748.56771158 | Eh |
| One Electron Energy | -8178.23044052 | Eh |
| Two Electron Energy | 3429.66272895 | Eh |
| Potential Energy | -4083.40033907 | Eh |
| Kinetic Energy | 2038.71261449 | Eh |
| Virial Ratio | 2.00293083 | |
| Dispersion correction | -0.024803286 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.58764 | -23.58340 | -0.99575 |
| y | -1.65993 | 0.74516 | -0.91477 |
| z | -9.62789 | 8.17930 | -1.44860 |
| μ [Debye] | 5.03684 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68772458 | Eh |
| Final Single Point Energy | -2044.71252787 | |
| CPCM Dielectric | -0.03490358 | Eh |
| Nuclear Repulsion | 2703.87998699 | Eh |
| Dispersion correction | -0.024803286 | Eh |
Report data
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