GENERAL INFO
| Title: | difenoconazole_RR_CONF82_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210066 |
| 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 | 1.733364 |
| Cl2 | C27 | 1.731722 |
| O3 | C10 | 1.428215 |
| O3 | C9 | 1.400193 |
| O4 | C12 | 1.415521 |
| O4 | C9 | 1.396870 |
| O5 | C22 | 1.372992 |
| O5 | C19 | 1.363459 |
| N6 | C11 | 1.438163 |
| N6 | N7 | 1.336014 |
| N6 | C20 | 1.333763 |
| N7 | C21 | 1.306480 |
| N8 | C21 | 1.346637 |
| N8 | C20 | 1.310035 |
| C9 | C11 | 1.532418 |
| C9 | C13 | 1.526074 |
| C10 | C12 | 1.521413 |
| C10 | C14 | 1.508720 |
| C10 | H28 | 1.095783 |
| C11 | H29 | 1.088607 |
| C11 | H30 | 1.088492 |
| C12 | H32 | 1.096836 |
| C12 | H31 | 1.088613 |
| C13 | C15 | 1.393092 |
| C13 | C16 | 1.392661 |
| C14 | H35 | 1.090794 |
| C14 | H34 | 1.090702 |
| C14 | H33 | 1.089746 |
| C15 | C17 | 1.386620 |
| C16 | C18 | 1.382509 |
| C16 | H36 | 1.080784 |
| C17 | C19 | 1.387047 |
| C17 | H37 | 1.081622 |
| C18 | C19 | 1.386342 |
| C18 | H38 | 1.081732 |
| C20 | H39 | 1.077978 |
| C21 | H40 | 1.078646 |
| C22 | C24 | 1.388633 |
| C22 | C23 | 1.385929 |
| C23 | C25 | 1.386298 |
| C23 | H41 | 1.082038 |
| C24 | C26 | 1.385415 |
| C24 | H42 | 1.082382 |
| C25 | C27 | 1.385439 |
| C25 | H43 | 1.081237 |
| C26 | C27 | 1.386653 |
| C26 | H44 | 1.081210 |
Solvation input
| CPCM Dielectric | -0.03323444Eh |
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 | -2044.68902055 | Eh |
| Nuclear Repulsion | 2713.85947463 | Eh |
| Electronic Energy | -4758.54849517 | Eh |
| One Electron Energy | -8198.07729119 | Eh |
| Two Electron Energy | 3439.52879602 | Eh |
| Potential Energy | -4083.39989115 | Eh |
| Kinetic Energy | 2038.71087060 | Eh |
| Virial Ratio | 2.00293232 | |
| Dispersion correction | -0.024372993 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.19480 | -27.11094 | -0.91613 |
| y | -4.58577 | 3.20128 | -1.38449 |
| z | -6.07223 | 5.35059 | -0.72164 |
| μ [Debye] | 4.60120 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68902055 | Eh |
| Final Single Point Energy | -2044.71339354 | |
| CPCM Dielectric | -0.03323444 | Eh |
| Nuclear Repulsion | 2713.85947463 | Eh |
| Dispersion correction | -0.024372993 | Eh |
Report data
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