GENERAL INFO
| Title: | difenoconazole_RR_CONF41_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210098 |
| 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 | 1.730383 |
| Cl2 | C27 | 1.731765 |
| O3 | C10 | 1.429959 |
| O3 | C9 | 1.393937 |
| O4 | C12 | 1.417715 |
| O4 | C9 | 1.401956 |
| O5 | C22 | 1.374082 |
| O5 | C19 | 1.364117 |
| N6 | C11 | 1.437906 |
| N6 | N7 | 1.335724 |
| N6 | C20 | 1.333426 |
| N7 | C21 | 1.306833 |
| N8 | C21 | 1.346014 |
| N8 | C20 | 1.309505 |
| C9 | C11 | 1.531275 |
| C9 | C13 | 1.529507 |
| C10 | C12 | 1.534935 |
| C10 | C14 | 1.511613 |
| C10 | H28 | 1.092584 |
| C11 | H30 | 1.090131 |
| C11 | H29 | 1.088673 |
| C12 | H32 | 1.096002 |
| C12 | H31 | 1.088773 |
| C13 | C16 | 1.395092 |
| C13 | C15 | 1.392385 |
| C14 | H35 | 1.091178 |
| C14 | H33 | 1.090701 |
| C14 | H34 | 1.089396 |
| C15 | C17 | 1.388856 |
| C16 | C18 | 1.381022 |
| C16 | H36 | 1.081195 |
| C17 | C19 | 1.385257 |
| C17 | H37 | 1.081577 |
| C18 | C19 | 1.386962 |
| C18 | H38 | 1.081776 |
| C20 | H39 | 1.078082 |
| C21 | H40 | 1.078666 |
| C22 | C24 | 1.388426 |
| C22 | C23 | 1.385090 |
| C23 | C25 | 1.386882 |
| C23 | H41 | 1.081921 |
| C24 | C26 | 1.385061 |
| C24 | H42 | 1.082408 |
| C25 | C27 | 1.385142 |
| C25 | H43 | 1.081151 |
| C26 | C27 | 1.386916 |
| C26 | H44 | 1.081151 |
Solvation input
| CPCM Dielectric | -0.03504474Eh |
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 | -2044.68606794 | Eh |
| Nuclear Repulsion | 2804.16703681 | Eh |
| Electronic Energy | -4848.85310475 | Eh |
| One Electron Energy | -8379.81879111 | Eh |
| Two Electron Energy | 3530.96568636 | Eh |
| Potential Energy | -4083.39846352 | Eh |
| Kinetic Energy | 2038.71239557 | Eh |
| Virial Ratio | 2.00293012 | |
| Dispersion correction | -0.026250620 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.33718 | -22.96047 | 1.37671 |
| y | -8.65154 | 6.38028 | -2.27125 |
| z | -6.11398 | 5.12858 | -0.98541 |
| μ [Debye] | 7.20049 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68606794 | Eh |
| Final Single Point Energy | -2044.71231856 | |
| CPCM Dielectric | -0.03504474 | Eh |
| Nuclear Repulsion | 2804.16703681 | Eh |
| Dispersion correction | -0.026250620 | Eh |
Report data
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