GENERAL INFO
| Title: | difenoconazole_RR_CONF21_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466290 |
| 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 | 1.735072 |
| Cl2 | C27 | 1.731205 |
| O3 | C9 | 1.397897 |
| O3 | C10 | 1.435212 |
| O4 | C12 | 1.417815 |
| O4 | C9 | 1.396081 |
| O5 | C19 | 1.359428 |
| O5 | C22 | 1.375462 |
| N6 | N7 | 1.336344 |
| N6 | C11 | 1.446930 |
| N6 | C20 | 1.323198 |
| N7 | H45 | 1.016353 |
| N7 | C21 | 1.317785 |
| N8 | C21 | 1.323880 |
| N8 | C20 | 1.322904 |
| C9 | C11 | 1.531126 |
| C9 | C13 | 1.524272 |
| C10 | H28 | 1.093896 |
| C10 | C14 | 1.509216 |
| C10 | C12 | 1.525282 |
| C11 | H30 | 1.088166 |
| C11 | H29 | 1.088133 |
| C12 | H32 | 1.096073 |
| C12 | H31 | 1.088328 |
| C13 | C15 | 1.392610 |
| C13 | C16 | 1.393071 |
| C14 | H33 | 1.090770 |
| C14 | H34 | 1.090660 |
| C14 | H35 | 1.089752 |
| C15 | C17 | 1.386655 |
| C16 | C18 | 1.380465 |
| C16 | H36 | 1.080246 |
| C17 | H37 | 1.081517 |
| C17 | C19 | 1.387220 |
| C18 | C19 | 1.388123 |
| C18 | H38 | 1.081933 |
| C20 | H39 | 1.078153 |
| C21 | H40 | 1.077771 |
| C22 | C23 | 1.384714 |
| C22 | C24 | 1.387884 |
| C23 | H41 | 1.082109 |
| C23 | C25 | 1.386469 |
| C24 | H42 | 1.082550 |
| C24 | C26 | 1.385217 |
| C25 | H43 | 1.081229 |
| C25 | C27 | 1.385185 |
| C26 | H44 | 1.081359 |
| C26 | C27 | 1.386983 |
Solvation input
| CPCM Dielectric | -0.11564885Eh |
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 | -2045.13428483 | Eh |
| Nuclear Repulsion | 2735.34681219 | Eh |
| Electronic Energy | -4780.48109702 | Eh |
| One Electron Energy | -8216.73305637 | Eh |
| Two Electron Energy | 3436.25195935 | Eh |
| Potential Energy | -4084.15924503 | Eh |
| Kinetic Energy | 2039.02496019 | Eh |
| Virial Ratio | 2.00299620 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.48555 | -20.51768 | 7.96787 |
| y | 6.25582 | -5.96463 | 0.29118 |
| z | -17.07522 | 18.13686 | 1.06163 |
| μ [Debye] | 20.44510 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13428483 | Eh |
| Dispersion correction | -0.02518818 | Eh |
| Final Single Point Energy | -2045.15947301 | Eh |
| CPCM Dielectric | -0.11564885 | Eh |
| Nuclear Repulsion | 2735.34681219 | Eh |
Report data
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