GENERAL INFO
| Title: | difenoconazole_RR_CONF95_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466318 |
| 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 | 1.733655 |
| Cl2 | C27 | 1.732404 |
| O3 | C9 | 1.398829 |
| O3 | C10 | 1.434732 |
| O4 | C12 | 1.420340 |
| O4 | C9 | 1.397152 |
| O5 | C22 | 1.375216 |
| O5 | C19 | 1.361371 |
| N6 | N7 | 1.337674 |
| N6 | C11 | 1.449351 |
| N6 | C20 | 1.324825 |
| N7 | H45 | 1.016929 |
| N7 | C21 | 1.318775 |
| N8 | C20 | 1.323133 |
| N8 | C21 | 1.323846 |
| C9 | C11 | 1.539637 |
| C9 | C13 | 1.525642 |
| C10 | C12 | 1.516412 |
| C10 | H28 | 1.095524 |
| C10 | C14 | 1.507278 |
| C11 | H29 | 1.089567 |
| C11 | H30 | 1.087502 |
| C12 | H31 | 1.088517 |
| C12 | H32 | 1.096300 |
| C13 | C16 | 1.392209 |
| C13 | C15 | 1.394736 |
| C14 | H35 | 1.090857 |
| C14 | H34 | 1.090646 |
| C14 | H33 | 1.089736 |
| C15 | C17 | 1.383429 |
| C16 | C18 | 1.385093 |
| C16 | H36 | 1.080866 |
| C17 | H37 | 1.081961 |
| C17 | C19 | 1.387450 |
| C18 | H38 | 1.081711 |
| C18 | C19 | 1.386581 |
| C20 | H39 | 1.079206 |
| C21 | H40 | 1.078073 |
| C22 | C24 | 1.384834 |
| C22 | C23 | 1.387713 |
| C23 | H41 | 1.082600 |
| C23 | C25 | 1.385247 |
| C24 | H42 | 1.082230 |
| C24 | C26 | 1.386964 |
| C25 | H43 | 1.081372 |
| C25 | C27 | 1.386935 |
| C26 | H44 | 1.081328 |
| C26 | C27 | 1.385309 |
Solvation input
| CPCM Dielectric | -0.11914434Eh |
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 | -2045.13246302 | Eh |
| Nuclear Repulsion | 2775.47867321 | Eh |
| Electronic Energy | -4820.61113623 | Eh |
| One Electron Energy | -8296.65191810 | Eh |
| Two Electron Energy | 3476.04078187 | Eh |
| Potential Energy | -4084.12186935 | Eh |
| Kinetic Energy | 2038.98940633 | Eh |
| Virial Ratio | 2.00301279 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.30156 | -16.32852 | 6.97304 |
| y | 13.53115 | -10.92060 | 2.61055 |
| z | -7.70212 | 9.75523 | 2.05310 |
| μ [Debye] | 19.63174 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13246302 | Eh |
| Dispersion correction | -0.02578814 | Eh |
| Final Single Point Energy | -2045.15825116 | Eh |
| CPCM Dielectric | -0.11914434 | Eh |
| Nuclear Repulsion | 2775.47867321 | Eh |
Report data
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