GENERAL INFO
| Title: | difenoconazole_RR_CONF52_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465239 |
| 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 | 1.735093 |
| Cl2 | C27 | 1.731778 |
| O3 | C9 | 1.400832 |
| O3 | C10 | 1.436146 |
| O4 | C9 | 1.389995 |
| O4 | C12 | 1.417970 |
| O5 | C22 | 1.370683 |
| O5 | C19 | 1.356510 |
| N6 | C11 | 1.450256 |
| N6 | C20 | 1.324070 |
| N6 | N7 | 1.336882 |
| N7 | H45 | 1.016382 |
| N7 | C21 | 1.320335 |
| N8 | C20 | 1.322384 |
| N8 | C21 | 1.321615 |
| C9 | C11 | 1.537240 |
| C9 | C13 | 1.526428 |
| C10 | H28 | 1.094924 |
| C10 | C14 | 1.507081 |
| C10 | C12 | 1.519730 |
| C11 | H29 | 1.087450 |
| C11 | H30 | 1.090563 |
| C12 | H31 | 1.088833 |
| C12 | H32 | 1.096699 |
| C13 | C15 | 1.394109 |
| C13 | C16 | 1.393211 |
| C14 | H33 | 1.091053 |
| C14 | H34 | 1.090935 |
| C14 | H35 | 1.090165 |
| C15 | C17 | 1.385828 |
| C16 | H36 | 1.080453 |
| C16 | C18 | 1.382081 |
| C17 | H37 | 1.081944 |
| C17 | C19 | 1.388156 |
| C18 | H38 | 1.082158 |
| C18 | C19 | 1.386869 |
| C20 | H39 | 1.078992 |
| C21 | H40 | 1.078372 |
| C22 | C24 | 1.384596 |
| C22 | C23 | 1.388236 |
| C23 | C25 | 1.384978 |
| C23 | H41 | 1.082862 |
| C24 | C26 | 1.386753 |
| C24 | H42 | 1.082454 |
| C25 | H43 | 1.081511 |
| C25 | C27 | 1.386790 |
| C26 | C27 | 1.384923 |
| C26 | H44 | 1.081418 |
Solvation input
| CPCM Dielectric | -0.10343988Eh |
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 | -2045.13799737 | Eh |
| Nuclear Repulsion | 2781.61856441 | Eh |
| Electronic Energy | -4826.75656177 | Eh |
| One Electron Energy | -8308.87949131 | Eh |
| Two Electron Energy | 3482.12292954 | Eh |
| Potential Energy | -4084.16148949 | Eh |
| Kinetic Energy | 2039.02349213 | Eh |
| Virial Ratio | 2.00299874 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.15046 | -22.07370 | 8.07676 |
| y | 2.71976 | -3.32897 | -0.60921 |
| z | -18.96899 | 18.04993 | -0.91907 |
| μ [Debye] | 20.71992 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13799737 | Eh |
| Dispersion correction | -0.02591929 | Eh |
| Final Single Point Energy | -2045.16391665 | Eh |
| CPCM Dielectric | -0.10343988 | Eh |
| Nuclear Repulsion | 2781.61856441 | Eh |
Report data
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