GENERAL INFO
| Title: | difenoconazole_RR_CONF20_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465349 |
| 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 | 1.736003 |
| Cl2 | C27 | 1.731819 |
| O3 | C10 | 1.431448 |
| O3 | C9 | 1.396748 |
| O4 | C12 | 1.416813 |
| O4 | C9 | 1.394139 |
| O5 | C19 | 1.356265 |
| O5 | C22 | 1.372999 |
| N6 | C11 | 1.447674 |
| N6 | N7 | 1.343005 |
| N6 | C20 | 1.313459 |
| N7 | C21 | 1.292989 |
| N8 | C20 | 1.324763 |
| N8 | H45 | 1.014025 |
| N8 | C21 | 1.356273 |
| C9 | C11 | 1.532551 |
| C9 | C13 | 1.526502 |
| C10 | H28 | 1.095085 |
| C10 | C12 | 1.524062 |
| C10 | C14 | 1.509201 |
| C11 | H30 | 1.087736 |
| C11 | H29 | 1.088054 |
| C12 | H32 | 1.096539 |
| C12 | H31 | 1.089029 |
| C13 | C15 | 1.393260 |
| C13 | C16 | 1.393634 |
| C14 | H34 | 1.090946 |
| C14 | H35 | 1.090206 |
| C14 | H33 | 1.091207 |
| C15 | C17 | 1.387014 |
| C16 | C18 | 1.381101 |
| C16 | H36 | 1.080639 |
| C17 | H37 | 1.081970 |
| C17 | C19 | 1.387803 |
| C18 | C19 | 1.388207 |
| C18 | H38 | 1.082277 |
| C20 | H39 | 1.077694 |
| C21 | H40 | 1.076948 |
| C22 | C23 | 1.387587 |
| C22 | C24 | 1.384370 |
| C23 | C25 | 1.385156 |
| C23 | H41 | 1.082866 |
| C24 | C26 | 1.387070 |
| C24 | H42 | 1.082472 |
| C25 | H43 | 1.081671 |
| C25 | C27 | 1.387144 |
| C26 | H44 | 1.081522 |
| C26 | C27 | 1.385419 |
Solvation input
| CPCM Dielectric | -0.10469619Eh |
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 | -2045.15135605 | Eh |
| Nuclear Repulsion | 2736.25786787 | Eh |
| Electronic Energy | -4781.40922392 | Eh |
| One Electron Energy | -8220.71448006 | Eh |
| Two Electron Energy | 3439.30525614 | Eh |
| Potential Energy | -4084.18879813 | Eh |
| Kinetic Energy | 2039.03744208 | Eh |
| Virial Ratio | 2.00299843 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.85680 | 19.76174 | -10.09506 |
| y | -16.63232 | 18.11890 | 1.48657 |
| z | -6.43307 | 6.90619 | 0.47312 |
| μ [Debye] | 25.96419 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.15135605 | Eh |
| Dispersion correction | -0.0249724 | Eh |
| Final Single Point Energy | -2045.17632844 | Eh |
| CPCM Dielectric | -0.10469619 | Eh |
| Nuclear Repulsion | 2736.25786787 | Eh |
Report data
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