GENERAL INFO
| Title: | difenoconazole_RR_CONF46_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465237 |
| 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 | 1.734489 |
| Cl2 | C27 | 1.731490 |
| O3 | C10 | 1.433550 |
| O3 | C9 | 1.401508 |
| O4 | C12 | 1.421662 |
| O4 | C9 | 1.391688 |
| O5 | C22 | 1.370424 |
| O5 | C19 | 1.355942 |
| N6 | C11 | 1.450366 |
| N6 | C20 | 1.324026 |
| N6 | N7 | 1.336488 |
| N7 | H45 | 1.015713 |
| N7 | C21 | 1.319895 |
| N8 | C20 | 1.322190 |
| N8 | C21 | 1.321302 |
| C9 | C11 | 1.544377 |
| C9 | C13 | 1.521146 |
| C10 | C12 | 1.519069 |
| C10 | H28 | 1.091085 |
| C10 | C14 | 1.513028 |
| C11 | H29 | 1.087128 |
| C11 | H30 | 1.090937 |
| C12 | H31 | 1.094961 |
| C12 | H32 | 1.089716 |
| C13 | C15 | 1.393554 |
| C13 | C16 | 1.393164 |
| C14 | H33 | 1.090341 |
| C14 | H34 | 1.090898 |
| C14 | H35 | 1.091327 |
| C15 | C17 | 1.386225 |
| C16 | H36 | 1.080405 |
| C16 | C18 | 1.381768 |
| C17 | H37 | 1.081908 |
| C17 | C19 | 1.388016 |
| C18 | H38 | 1.082157 |
| C18 | C19 | 1.387295 |
| C20 | H39 | 1.078536 |
| C21 | H40 | 1.077992 |
| C22 | C23 | 1.387934 |
| C22 | C24 | 1.384731 |
| C23 | H41 | 1.082658 |
| C23 | C25 | 1.385030 |
| C24 | C26 | 1.386255 |
| C24 | H42 | 1.082132 |
| C25 | H43 | 1.081224 |
| C25 | C27 | 1.386470 |
| C26 | C27 | 1.384806 |
| C26 | H44 | 1.081287 |
Solvation input
| CPCM Dielectric | -0.10515244Eh |
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 | -2045.13713488 | Eh |
| Nuclear Repulsion | 2778.61739443 | Eh |
| Electronic Energy | -4823.75452932 | Eh |
| One Electron Energy | -8303.02666540 | Eh |
| Two Electron Energy | 3479.27213608 | Eh |
| Potential Energy | -4084.16808972 | Eh |
| Kinetic Energy | 2039.03095484 | Eh |
| Virial Ratio | 2.00299465 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.98562 | -22.40381 | 8.58181 |
| y | 2.70899 | -3.25114 | -0.54215 |
| z | -17.12836 | 16.44185 | -0.68650 |
| μ [Debye] | 21.92626 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13713488 | Eh |
| Dispersion correction | -0.02592473 | Eh |
| Final Single Point Energy | -2045.16305962 | Eh |
| CPCM Dielectric | -0.10515244 | Eh |
| Nuclear Repulsion | 2778.61739443 | Eh |
Report data
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