GENERAL INFO
| Title: | difenoconazole_RR_CONF78_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466279 |
| 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 | 1.733754 |
| Cl2 | C27 | 1.732048 |
| O3 | C9 | 1.392891 |
| O3 | C10 | 1.430078 |
| O4 | C12 | 1.423483 |
| O4 | C9 | 1.399689 |
| O5 | C22 | 1.372261 |
| O5 | C19 | 1.355512 |
| N6 | N7 | 1.336866 |
| N6 | C11 | 1.449268 |
| N6 | C20 | 1.324786 |
| N7 | H45 | 1.016307 |
| N7 | C21 | 1.320805 |
| N8 | C20 | 1.322667 |
| N8 | C21 | 1.322041 |
| C9 | C11 | 1.544045 |
| C9 | C13 | 1.522642 |
| C10 | C12 | 1.517798 |
| C10 | H28 | 1.091208 |
| C10 | C14 | 1.514835 |
| C11 | H29 | 1.090849 |
| C11 | H30 | 1.087801 |
| C12 | H31 | 1.094851 |
| C12 | H32 | 1.090153 |
| C13 | C16 | 1.392022 |
| C13 | C15 | 1.395185 |
| C14 | H33 | 1.090860 |
| C14 | H35 | 1.090564 |
| C14 | H34 | 1.091501 |
| C15 | C17 | 1.383069 |
| C16 | H36 | 1.080649 |
| C16 | C18 | 1.384785 |
| C17 | H37 | 1.082272 |
| C17 | C19 | 1.388414 |
| C18 | H38 | 1.081724 |
| C18 | C19 | 1.387257 |
| C20 | H39 | 1.079257 |
| C21 | H40 | 1.078363 |
| C22 | C24 | 1.387811 |
| C22 | C23 | 1.384674 |
| C23 | H41 | 1.082655 |
| C23 | C25 | 1.387035 |
| C24 | H42 | 1.083076 |
| C24 | C26 | 1.385049 |
| C25 | C27 | 1.385723 |
| C25 | H43 | 1.081789 |
| C26 | H44 | 1.081760 |
| C26 | C27 | 1.387293 |
Solvation input
| CPCM Dielectric | -0.10626880Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2045.13653846 | Eh |
| Nuclear Repulsion | 2796.14550066 | Eh |
| Electronic Energy | -4841.28203912 | Eh |
| One Electron Energy | -8337.78970511 | Eh |
| Two Electron Energy | 3496.50766599 | Eh |
| Potential Energy | -4084.14275508 | Eh |
| Kinetic Energy | 2039.00621662 | Eh |
| Virial Ratio | 2.00300652 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.14467 | -15.81620 | 6.32847 |
| y | 14.38164 | -11.58955 | 2.79209 |
| z | -10.16199 | 11.91428 | 1.75228 |
| μ [Debye] | 18.13708 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13653846 | Eh |
| Dispersion correction | -0.02647232 | Eh |
| Final Single Point Energy | -2045.16301078 | Eh |
| CPCM Dielectric | -0.1062688 | Eh |
| Nuclear Repulsion | 2796.14550066 | Eh |
Report data
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