GENERAL INFO
| Title: | difenoconazole_RS_CONF144_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438317 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.734166 |
| Cl2 | C27 | 1.731815 |
| O3 | C9 | 1.390408 |
| O3 | C10 | 1.424693 |
| O4 | C12 | 1.418876 |
| O4 | C9 | 1.399975 |
| O5 | C22 | 1.369844 |
| O5 | C19 | 1.359660 |
| N6 | C11 | 1.438391 |
| N6 | C20 | 1.335738 |
| N6 | N7 | 1.333859 |
| N7 | C21 | 1.308239 |
| N8 | C20 | 1.309934 |
| N8 | C21 | 1.347815 |
| C9 | C11 | 1.534527 |
| C9 | C13 | 1.528481 |
| C10 | C14 | 1.507427 |
| C10 | H28 | 1.096843 |
| C10 | C12 | 1.530021 |
| C11 | H29 | 1.088681 |
| C11 | H30 | 1.090167 |
| C12 | H31 | 1.093929 |
| C12 | H32 | 1.092206 |
| C13 | C16 | 1.392003 |
| C13 | C15 | 1.393687 |
| C14 | H34 | 1.090249 |
| C14 | H35 | 1.090545 |
| C14 | H33 | 1.091032 |
| C15 | C17 | 1.385000 |
| C16 | C18 | 1.383905 |
| C16 | H36 | 1.081109 |
| C17 | H37 | 1.082184 |
| C17 | C19 | 1.386943 |
| C18 | C19 | 1.387294 |
| C18 | H38 | 1.081692 |
| C20 | H39 | 1.079122 |
| C21 | H40 | 1.079148 |
| C22 | C23 | 1.388425 |
| C22 | C24 | 1.385284 |
| C23 | H41 | 1.082701 |
| C23 | C25 | 1.384939 |
| C24 | H42 | 1.082302 |
| C24 | C26 | 1.386777 |
| C25 | H43 | 1.081420 |
| C25 | C27 | 1.386988 |
| C26 | H44 | 1.081440 |
| C26 | C27 | 1.385279 |
Solvation input
| CPCM Dielectric | -0.03005685Eh |
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 | -2044.69772078 | Eh |
| Nuclear Repulsion | 2758.46547723 | Eh |
| Electronic Energy | -4803.16319801 | Eh |
| One Electron Energy | -8287.77143636 | Eh |
| Two Electron Energy | 3484.60823835 | Eh |
| Potential Energy | -4083.40102541 | Eh |
| Kinetic Energy | 2038.70330463 | Eh |
| Virial Ratio | 2.00294031 | |
| Dispersion correction | -0.025075820 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.19630 | -22.60133 | 0.59497 |
| y | 1.38257 | 0.30654 | 1.68911 |
| z | -9.71471 | 9.33144 | -0.38327 |
| μ [Debye] | 4.65501 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69772078 | Eh |
| Final Single Point Energy | -2044.7227966 | |
| CPCM Dielectric | -0.03005685 | Eh |
| Nuclear Repulsion | 2758.46547723 | Eh |
| Dispersion correction | -0.025075820 | Eh |
Report data
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