GENERAL INFO
| Title: | difenoconazole_RR_CONF75_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466277 |
| 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 | 1.733744 |
| Cl2 | C27 | 1.731709 |
| O3 | C9 | 1.400708 |
| O3 | C10 | 1.435859 |
| O4 | C12 | 1.417628 |
| O4 | C9 | 1.388495 |
| O5 | C19 | 1.355855 |
| O5 | C22 | 1.370988 |
| N6 | C20 | 1.324422 |
| N6 | C11 | 1.449688 |
| N6 | N7 | 1.336804 |
| N7 | C21 | 1.319981 |
| N7 | H45 | 1.016500 |
| N8 | C21 | 1.321690 |
| N8 | C20 | 1.322246 |
| C9 | C11 | 1.537425 |
| C9 | C13 | 1.526462 |
| C10 | C12 | 1.521998 |
| C10 | H28 | 1.094502 |
| C10 | C14 | 1.507610 |
| C11 | H30 | 1.090749 |
| C11 | H29 | 1.088054 |
| C12 | H32 | 1.096504 |
| C12 | H31 | 1.088962 |
| C13 | C16 | 1.392275 |
| C13 | C15 | 1.395373 |
| C14 | H33 | 1.090937 |
| C14 | H35 | 1.090134 |
| C14 | H34 | 1.090907 |
| C15 | C17 | 1.383525 |
| C16 | C18 | 1.384261 |
| C16 | H36 | 1.080743 |
| C17 | C19 | 1.388415 |
| C17 | H37 | 1.082485 |
| C18 | H38 | 1.081660 |
| C18 | C19 | 1.387555 |
| C20 | H39 | 1.078998 |
| C21 | H40 | 1.078287 |
| C22 | C23 | 1.384967 |
| C22 | C24 | 1.388153 |
| C23 | H41 | 1.082422 |
| C23 | C25 | 1.386807 |
| C24 | H42 | 1.082810 |
| C24 | C26 | 1.385085 |
| C25 | H43 | 1.081503 |
| C25 | C27 | 1.385346 |
| C26 | C27 | 1.386986 |
| C26 | H44 | 1.081523 |
Solvation input
| CPCM Dielectric | -0.10353876Eh |
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 | -2045.13764852 | Eh |
| Nuclear Repulsion | 2778.65595582 | Eh |
| Electronic Energy | -4823.79360434 | Eh |
| One Electron Energy | -8302.67751841 | Eh |
| Two Electron Energy | 3478.88391408 | Eh |
| Potential Energy | -4084.15702958 | Eh |
| Kinetic Energy | 2039.01938106 | Eh |
| Virial Ratio | 2.00300059 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.24575 | -14.51528 | 6.73047 |
| y | 3.13576 | -4.56053 | -1.42477 |
| z | -15.76243 | 14.11459 | -1.64784 |
| μ [Debye] | 17.98124 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13764852 | Eh |
| Dispersion correction | -0.02585369 | Eh |
| Final Single Point Energy | -2045.1635022 | Eh |
| CPCM Dielectric | -0.10353876 | Eh |
| Nuclear Repulsion | 2778.65595582 | Eh |
Report data
This HTML file
