GENERAL INFO
| Title: | difenoconazole_RS_CONF141_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438217 |
| 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 | 1.733056 |
| Cl2 | C27 | 1.732029 |
| O3 | C10 | 1.431162 |
| O3 | C9 | 1.399785 |
| O4 | C12 | 1.416153 |
| O4 | C9 | 1.393388 |
| O5 | C19 | 1.363930 |
| O5 | C22 | 1.371063 |
| N6 | N7 | 1.335453 |
| N6 | C20 | 1.333113 |
| N6 | C11 | 1.438525 |
| N7 | C21 | 1.306476 |
| N8 | C20 | 1.310617 |
| N8 | C21 | 1.346226 |
| C9 | C11 | 1.528753 |
| C9 | C13 | 1.528386 |
| C10 | C14 | 1.511634 |
| C10 | H28 | 1.093089 |
| C10 | C12 | 1.531458 |
| C11 | H29 | 1.089476 |
| C11 | H30 | 1.086839 |
| C12 | H32 | 1.094855 |
| C12 | H31 | 1.089532 |
| C13 | C15 | 1.394541 |
| C13 | C16 | 1.391819 |
| C14 | H33 | 1.090388 |
| C14 | H34 | 1.090989 |
| C14 | H35 | 1.090303 |
| C15 | C17 | 1.384473 |
| C16 | C18 | 1.384680 |
| C16 | H36 | 1.080497 |
| C17 | C19 | 1.386371 |
| C17 | H37 | 1.081778 |
| C18 | H38 | 1.081573 |
| C18 | C19 | 1.386543 |
| C20 | H39 | 1.077562 |
| C21 | H40 | 1.078673 |
| C22 | C24 | 1.386779 |
| C22 | C23 | 1.388515 |
| C23 | H41 | 1.082072 |
| C23 | C25 | 1.385908 |
| C24 | H42 | 1.081978 |
| C24 | C26 | 1.385602 |
| C25 | H43 | 1.081095 |
| C25 | C27 | 1.385990 |
| C26 | H44 | 1.081144 |
| C26 | C27 | 1.385544 |
Solvation input
| CPCM Dielectric | -0.03590355Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2044.68997909 | Eh |
| Nuclear Repulsion | 2692.48970590 | Eh |
| Electronic Energy | -4737.17968499 | Eh |
| One Electron Energy | -8155.37461095 | Eh |
| Two Electron Energy | 3418.19492596 | Eh |
| Potential Energy | -4083.39993647 | Eh |
| Kinetic Energy | 2038.70995738 | Eh |
| Virial Ratio | 2.00293324 | |
| Dispersion correction | -0.024388617 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.45761 | -26.72865 | -1.27105 |
| y | -3.23943 | 4.06724 | 0.82781 |
| z | -11.22029 | 9.45072 | -1.76957 |
| μ [Debye] | 5.92418 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68997909 | Eh |
| Final Single Point Energy | -2044.71436771 | |
| CPCM Dielectric | -0.03590355 | Eh |
| Nuclear Repulsion | 2692.4897059 | Eh |
| Dispersion correction | -0.024388617 | Eh |
Report data
This HTML file
