GENERAL INFO
| Title: | difenoconazole_RS_CONF149_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438315 |
| 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 | 1.732767 |
| Cl2 | C27 | 1.731625 |
| O3 | C10 | 1.429939 |
| O3 | C9 | 1.399003 |
| O4 | C12 | 1.413043 |
| O4 | C9 | 1.389715 |
| O5 | C22 | 1.367833 |
| O5 | C19 | 1.359970 |
| N6 | C11 | 1.436857 |
| N6 | C20 | 1.335484 |
| N6 | N7 | 1.333794 |
| N7 | C21 | 1.306948 |
| N8 | C20 | 1.310384 |
| N8 | C21 | 1.348395 |
| C9 | C11 | 1.530431 |
| C9 | C13 | 1.528439 |
| C10 | C12 | 1.531642 |
| C10 | C14 | 1.511969 |
| C10 | H28 | 1.093564 |
| C11 | H29 | 1.089378 |
| C11 | H30 | 1.087292 |
| C12 | H31 | 1.090037 |
| C12 | H32 | 1.095343 |
| C13 | C15 | 1.394737 |
| C13 | C16 | 1.391863 |
| C14 | H34 | 1.090594 |
| C14 | H35 | 1.090672 |
| C14 | H33 | 1.091017 |
| C15 | C17 | 1.384795 |
| C16 | C18 | 1.384384 |
| C16 | H36 | 1.080810 |
| C17 | C19 | 1.386750 |
| C17 | H37 | 1.081936 |
| C18 | H38 | 1.081934 |
| C18 | C19 | 1.386836 |
| C20 | H39 | 1.078030 |
| C21 | H40 | 1.079018 |
| C22 | C23 | 1.388567 |
| C22 | C24 | 1.386147 |
| C23 | C25 | 1.385300 |
| C23 | H41 | 1.082268 |
| C24 | H42 | 1.082222 |
| C24 | C26 | 1.385777 |
| C25 | H43 | 1.081255 |
| C25 | C27 | 1.385990 |
| C26 | C27 | 1.385309 |
| C26 | H44 | 1.081124 |
Solvation input
| CPCM Dielectric | -0.03090463Eh |
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 | -2044.69923899 | Eh |
| Nuclear Repulsion | 2696.29505326 | Eh |
| Electronic Energy | -4740.99429226 | Eh |
| One Electron Energy | -8162.95796105 | Eh |
| Two Electron Energy | 3421.96366880 | Eh |
| Potential Energy | -4083.41798691 | Eh |
| Kinetic Energy | 2038.71874791 | Eh |
| Virial Ratio | 2.00293346 | |
| Dispersion correction | -0.024541992 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.17322 | -24.72150 | -1.54828 |
| y | -4.88538 | 5.40456 | 0.51918 |
| z | -9.58507 | 8.25286 | -1.33222 |
| μ [Debye] | 5.35682 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69923899 | Eh |
| Final Single Point Energy | -2044.72378098 | |
| CPCM Dielectric | -0.03090463 | Eh |
| Nuclear Repulsion | 2696.29505326 | Eh |
| Dispersion correction | -0.024541992 | Eh |
Report data
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