GENERAL INFO
| Title: | difenoconazole_RR_CONF74_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210071 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.732493 |
| Cl2 | C27 | 1.731926 |
| O3 | C10 | 1.425633 |
| O3 | C9 | 1.393795 |
| O4 | C12 | 1.417658 |
| O4 | C9 | 1.396859 |
| O5 | C22 | 1.373322 |
| O5 | C19 | 1.364347 |
| N6 | C11 | 1.438183 |
| N6 | N7 | 1.335707 |
| N6 | C20 | 1.333191 |
| N7 | C21 | 1.306280 |
| N8 | C21 | 1.346632 |
| N8 | C20 | 1.309959 |
| C9 | C11 | 1.528795 |
| C9 | C13 | 1.528317 |
| C10 | C12 | 1.537325 |
| C10 | C14 | 1.513130 |
| C10 | H28 | 1.092016 |
| C11 | H29 | 1.088840 |
| C11 | H30 | 1.088241 |
| C12 | H32 | 1.095578 |
| C12 | H31 | 1.089227 |
| C13 | C15 | 1.394005 |
| C13 | C16 | 1.391641 |
| C14 | H34 | 1.090988 |
| C14 | H35 | 1.090984 |
| C14 | H33 | 1.089815 |
| C15 | C17 | 1.384928 |
| C16 | C18 | 1.384074 |
| C16 | H36 | 1.080916 |
| C17 | C19 | 1.386403 |
| C17 | H37 | 1.081851 |
| C18 | C19 | 1.386862 |
| C18 | H38 | 1.081513 |
| C20 | H39 | 1.077982 |
| C21 | H40 | 1.078681 |
| C22 | C24 | 1.388404 |
| C22 | C23 | 1.385637 |
| C23 | C25 | 1.386493 |
| C23 | H41 | 1.081947 |
| C24 | C26 | 1.385203 |
| C24 | H42 | 1.082302 |
| C25 | C27 | 1.385297 |
| C25 | H43 | 1.081084 |
| C26 | C27 | 1.386632 |
| C26 | H44 | 1.081094 |
Solvation input
| CPCM Dielectric | -0.03404568Eh |
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 | -2044.68819654 | Eh |
| Nuclear Repulsion | 2707.04267152 | Eh |
| Electronic Energy | -4751.73086806 | Eh |
| One Electron Energy | -8184.33390016 | Eh |
| Two Electron Energy | 3432.60303210 | Eh |
| Potential Energy | -4083.40692366 | Eh |
| Kinetic Energy | 2038.71872712 | Eh |
| Virial Ratio | 2.00292805 | |
| Dispersion correction | -0.024681457 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.38026 | -22.43059 | -1.05033 |
| y | -2.24759 | 0.62413 | -1.62346 |
| z | -8.83125 | 8.08885 | -0.74240 |
| μ [Debye] | 5.26464 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68819654 | Eh |
| Final Single Point Energy | -2044.712878 | |
| CPCM Dielectric | -0.03404568 | Eh |
| Nuclear Repulsion | 2707.04267152 | Eh |
| Dispersion correction | -0.024681457 | Eh |
Report data
This HTML file
