GENERAL INFO
| Title: | difenoconazole_RS_CONF118_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209933 |
| 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 | 1.735155 |
| Cl2 | C27 | 1.732104 |
| O3 | C10 | 1.430059 |
| O3 | C9 | 1.399162 |
| O4 | C12 | 1.415957 |
| O4 | C9 | 1.393277 |
| O5 | C22 | 1.369083 |
| O5 | C19 | 1.359110 |
| N6 | C11 | 1.438928 |
| N6 | C20 | 1.336078 |
| N6 | N7 | 1.334265 |
| N7 | C21 | 1.307680 |
| N8 | C21 | 1.347934 |
| N8 | C20 | 1.309943 |
| C9 | C11 | 1.535609 |
| C9 | C13 | 1.528299 |
| C10 | C12 | 1.524493 |
| C10 | C14 | 1.513539 |
| C10 | H28 | 1.092851 |
| C11 | H30 | 1.089607 |
| C11 | H29 | 1.088931 |
| C12 | H32 | 1.095827 |
| C12 | H31 | 1.089685 |
| C13 | C15 | 1.394752 |
| C13 | C16 | 1.391603 |
| C14 | H34 | 1.091686 |
| C14 | H33 | 1.090830 |
| C14 | H35 | 1.090592 |
| C15 | C17 | 1.384186 |
| C16 | C18 | 1.384788 |
| C16 | H36 | 1.080746 |
| C17 | C19 | 1.387343 |
| C17 | H37 | 1.082113 |
| C18 | C19 | 1.386988 |
| C18 | H38 | 1.081741 |
| C20 | H39 | 1.079273 |
| C21 | H40 | 1.079148 |
| C22 | C24 | 1.388489 |
| C22 | C23 | 1.385466 |
| C23 | C25 | 1.386571 |
| C23 | H41 | 1.082260 |
| C24 | C26 | 1.385174 |
| C24 | H42 | 1.082598 |
| C25 | C27 | 1.385229 |
| C25 | H43 | 1.081395 |
| C26 | C27 | 1.386762 |
| C26 | H44 | 1.081371 |
Solvation input
| CPCM Dielectric | -0.02978883Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| 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 | -2044.69710787 | Eh |
| Nuclear Repulsion | 2746.66020293 | Eh |
| Electronic Energy | -4791.35731080 | Eh |
| One Electron Energy | -8264.05419306 | Eh |
| Two Electron Energy | 3472.69688226 | Eh |
| Potential Energy | -4083.39814742 | Eh |
| Kinetic Energy | 2038.70103955 | Eh |
| Virial Ratio | 2.00294112 | |
| Dispersion correction | -0.025082421 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.49317 | -24.98323 | 0.50994 |
| y | -0.59213 | 2.33672 | 1.74459 |
| z | -8.43237 | 7.97504 | -0.45733 |
| μ [Debye] | 4.76395 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69710787 | Eh |
| Final Single Point Energy | -2044.72219029 | |
| CPCM Dielectric | -0.02978883 | Eh |
| Nuclear Repulsion | 2746.66020293 | Eh |
| Dispersion correction | -0.025082421 | Eh |
Report data
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