GENERAL INFO
| Title: | difenoconazole_RR_CONF80_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210068 |
| 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 | 1.732702 |
| Cl2 | C27 | 1.732016 |
| O3 | C10 | 1.425889 |
| O3 | C9 | 1.393106 |
| O4 | C12 | 1.417750 |
| O4 | C9 | 1.398176 |
| O5 | C22 | 1.374050 |
| O5 | C19 | 1.364254 |
| N6 | C11 | 1.439145 |
| N6 | N7 | 1.334960 |
| N6 | C20 | 1.333081 |
| N7 | C21 | 1.306410 |
| N8 | C21 | 1.345930 |
| N8 | C20 | 1.310224 |
| C9 | C13 | 1.528645 |
| C9 | C11 | 1.528004 |
| C10 | C12 | 1.536387 |
| C10 | C14 | 1.512696 |
| C10 | H28 | 1.092391 |
| C11 | H30 | 1.089858 |
| C11 | H29 | 1.087582 |
| C12 | H32 | 1.095673 |
| C12 | H31 | 1.089152 |
| C13 | C15 | 1.392957 |
| C13 | C16 | 1.392921 |
| C14 | H33 | 1.091119 |
| C14 | H34 | 1.090900 |
| C14 | H35 | 1.089775 |
| C15 | C17 | 1.386437 |
| C16 | C18 | 1.382794 |
| C16 | H36 | 1.081067 |
| C17 | C19 | 1.387056 |
| C17 | H37 | 1.081776 |
| C18 | C19 | 1.386219 |
| C18 | H38 | 1.081862 |
| C20 | H39 | 1.077933 |
| C21 | H40 | 1.078861 |
| C22 | C23 | 1.388504 |
| C22 | C24 | 1.385169 |
| C23 | C25 | 1.385109 |
| C23 | H41 | 1.082412 |
| C24 | C26 | 1.386986 |
| C24 | H42 | 1.081936 |
| C25 | C27 | 1.386765 |
| C25 | H43 | 1.081088 |
| C26 | C27 | 1.385136 |
| C26 | H44 | 1.081220 |
Solvation input
| CPCM Dielectric | -0.03575746Eh |
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 | -2044.68820446 | Eh |
| Nuclear Repulsion | 2721.68726721 | Eh |
| Electronic Energy | -4766.37547166 | Eh |
| One Electron Energy | -8213.93413553 | Eh |
| Two Electron Energy | 3447.55866387 | Eh |
| Potential Energy | -4083.40339129 | Eh |
| Kinetic Energy | 2038.71518684 | Eh |
| Virial Ratio | 2.00292980 | |
| Dispersion correction | -0.024712359 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.51378 | -27.08450 | -0.57073 |
| y | -5.35304 | 3.86364 | -1.48940 |
| z | -9.67151 | 7.65040 | -2.02111 |
| μ [Debye] | 6.54428 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68820446 | Eh |
| Final Single Point Energy | -2044.71291682 | |
| CPCM Dielectric | -0.03575746 | Eh |
| Nuclear Repulsion | 2721.68726721 | Eh |
| Dispersion correction | -0.024712359 | Eh |
Report data
This HTML file
