GENERAL INFO
| Title: | difenoconazole_RS_CONF120_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209833 |
| 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 | 1.733326 |
| Cl2 | C27 | 1.731963 |
| O3 | C10 | 1.431152 |
| O3 | C9 | 1.403593 |
| O4 | C12 | 1.419454 |
| O4 | C9 | 1.395894 |
| O5 | C22 | 1.370710 |
| O5 | C19 | 1.363207 |
| N6 | C11 | 1.438814 |
| N6 | N7 | 1.335964 |
| N6 | C20 | 1.334534 |
| N7 | C21 | 1.306724 |
| N8 | C21 | 1.346607 |
| N8 | C20 | 1.309220 |
| C9 | C11 | 1.536291 |
| C9 | C13 | 1.527104 |
| C10 | C12 | 1.520137 |
| C10 | C14 | 1.514119 |
| C10 | H28 | 1.091759 |
| C11 | H29 | 1.089322 |
| C11 | H30 | 1.088566 |
| C12 | H32 | 1.095252 |
| C12 | H31 | 1.088913 |
| C13 | C15 | 1.393653 |
| C13 | C16 | 1.392420 |
| C14 | H33 | 1.091694 |
| C14 | H35 | 1.090372 |
| C14 | H34 | 1.090158 |
| C15 | C17 | 1.384489 |
| C16 | C18 | 1.384608 |
| C16 | H36 | 1.080876 |
| C17 | C19 | 1.386539 |
| C17 | H37 | 1.081855 |
| C18 | C19 | 1.386875 |
| C18 | H38 | 1.081640 |
| C20 | H39 | 1.078899 |
| C21 | H40 | 1.078558 |
| C22 | C24 | 1.388279 |
| C22 | C23 | 1.387031 |
| C23 | C25 | 1.385417 |
| C23 | H41 | 1.082028 |
| C24 | C26 | 1.386141 |
| C24 | H42 | 1.082145 |
| C25 | C27 | 1.385686 |
| C25 | H43 | 1.081195 |
| C26 | C27 | 1.386104 |
| C26 | H44 | 1.081141 |
Solvation input
| CPCM Dielectric | -0.03499814Eh |
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 | -2044.68713271 | Eh |
| Nuclear Repulsion | 2745.34988934 | Eh |
| Electronic Energy | -4790.03702205 | Eh |
| One Electron Energy | -8261.53266085 | Eh |
| Two Electron Energy | 3471.49563880 | Eh |
| Potential Energy | -4083.38919955 | Eh |
| Kinetic Energy | 2038.70206685 | Eh |
| Virial Ratio | 2.00293572 | |
| Dispersion correction | -0.025083354 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.87504 | -25.17969 | 0.69535 |
| y | 2.18324 | -0.41831 | 1.76493 |
| z | 9.93457 | -9.76544 | 0.16913 |
| μ [Debye] | 4.84084 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68713271 | Eh |
| Final Single Point Energy | -2044.71221606 | |
| CPCM Dielectric | -0.03499814 | Eh |
| Nuclear Repulsion | 2745.34988934 | Eh |
| Dispersion correction | -0.025083354 | Eh |
Report data
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