GENERAL INFO
| Title: | difenoconazole_RR_CONF12_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210115 |
| 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 | 1.732094 |
| Cl2 | C27 | 1.732338 |
| O3 | C10 | 1.433106 |
| O3 | C9 | 1.404082 |
| O4 | C12 | 1.415054 |
| O4 | C9 | 1.391740 |
| O5 | C22 | 1.372295 |
| O5 | C19 | 1.367451 |
| N6 | C11 | 1.438921 |
| N6 | N7 | 1.336403 |
| N6 | C20 | 1.334204 |
| N7 | C21 | 1.306677 |
| N8 | C21 | 1.346989 |
| N8 | C20 | 1.309189 |
| C9 | C11 | 1.531283 |
| C9 | C13 | 1.529121 |
| C10 | C12 | 1.532732 |
| C10 | C14 | 1.510728 |
| C10 | H28 | 1.092961 |
| C11 | H29 | 1.090073 |
| C11 | H30 | 1.088602 |
| C12 | H32 | 1.096820 |
| C12 | H31 | 1.088506 |
| C13 | C16 | 1.394063 |
| C13 | C15 | 1.392723 |
| C14 | H35 | 1.090936 |
| C14 | H33 | 1.090707 |
| C14 | H34 | 1.089808 |
| C15 | C17 | 1.386911 |
| C16 | C18 | 1.381990 |
| C16 | H36 | 1.080998 |
| C17 | C19 | 1.384531 |
| C17 | H37 | 1.081884 |
| C18 | C19 | 1.384962 |
| C18 | H38 | 1.081722 |
| C20 | H39 | 1.078093 |
| C21 | H40 | 1.078615 |
| C22 | C23 | 1.389136 |
| C22 | C24 | 1.386173 |
| C23 | C25 | 1.385311 |
| C23 | H41 | 1.082329 |
| C24 | C26 | 1.386073 |
| C24 | H42 | 1.081912 |
| C25 | C27 | 1.386260 |
| C25 | H43 | 1.081153 |
| C26 | C27 | 1.385336 |
| C26 | H44 | 1.081048 |
Solvation input
| CPCM Dielectric | -0.03336116Eh |
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 | -2044.68542398 | Eh |
| Nuclear Repulsion | 2812.65663358 | Eh |
| Electronic Energy | -4857.34205755 | Eh |
| One Electron Energy | -8396.74368136 | Eh |
| Two Electron Energy | 3539.40162381 | Eh |
| Potential Energy | -4083.39972348 | Eh |
| Kinetic Energy | 2038.71429951 | Eh |
| Virial Ratio | 2.00292887 | |
| Dispersion correction | -0.026428808 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.91977 | -25.88599 | 2.03378 |
| y | -15.59695 | 13.44218 | -2.15476 |
| z | 5.55442 | -5.37630 | 0.17812 |
| μ [Debye] | 7.54489 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68542398 | Eh |
| Final Single Point Energy | -2044.71185279 | |
| CPCM Dielectric | -0.03336116 | Eh |
| Nuclear Repulsion | 2812.65663358 | Eh |
| Dispersion correction | -0.026428808 | Eh |
Report data
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