GENERAL INFO
| Title: | difenoconazole_RR_CONF20_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466289 |
| 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 | 1.734441 |
| Cl2 | C27 | 1.732188 |
| O3 | C9 | 1.394238 |
| O3 | C10 | 1.430602 |
| O4 | C12 | 1.420494 |
| O4 | C9 | 1.394967 |
| O5 | C22 | 1.374898 |
| O5 | C19 | 1.361129 |
| N6 | C20 | 1.323998 |
| N6 | N7 | 1.336449 |
| N6 | C11 | 1.448416 |
| N7 | C21 | 1.318414 |
| N7 | H45 | 1.017013 |
| N8 | C20 | 1.323012 |
| N8 | C21 | 1.324183 |
| C9 | C11 | 1.529531 |
| C9 | C13 | 1.525498 |
| C10 | C12 | 1.535772 |
| C10 | H28 | 1.092288 |
| C10 | C14 | 1.512048 |
| C11 | H29 | 1.088469 |
| C11 | H30 | 1.089134 |
| C12 | H32 | 1.094874 |
| C12 | H31 | 1.088985 |
| C13 | C15 | 1.395080 |
| C13 | C16 | 1.391425 |
| C14 | H33 | 1.090042 |
| C14 | H34 | 1.090810 |
| C14 | H35 | 1.091091 |
| C15 | C17 | 1.383670 |
| C16 | C18 | 1.384364 |
| C16 | H36 | 1.080946 |
| C17 | H37 | 1.082135 |
| C17 | C19 | 1.387605 |
| C18 | H38 | 1.081629 |
| C18 | C19 | 1.386825 |
| C20 | H39 | 1.078387 |
| C21 | H40 | 1.077736 |
| C22 | C23 | 1.385177 |
| C22 | C24 | 1.387992 |
| C23 | H41 | 1.082195 |
| C23 | C25 | 1.386679 |
| C24 | H42 | 1.082779 |
| C24 | C26 | 1.385496 |
| C25 | H43 | 1.081531 |
| C25 | C27 | 1.385188 |
| C26 | C27 | 1.387156 |
| C26 | H44 | 1.081454 |
Solvation input
| CPCM Dielectric | -0.11574209Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| 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 | -2045.13350359 | Eh |
| Nuclear Repulsion | 2732.24638108 | Eh |
| Electronic Energy | -4777.37988467 | Eh |
| One Electron Energy | -8210.53354886 | Eh |
| Two Electron Energy | 3433.15366419 | Eh |
| Potential Energy | -4084.12922405 | Eh |
| Kinetic Energy | 2038.99572046 | Eh |
| Virial Ratio | 2.00301020 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.57241 | -13.46967 | 8.10274 |
| y | 9.49433 | -9.40400 | 0.09033 |
| z | -3.35901 | 4.19593 | 0.83692 |
| μ [Debye] | 20.70636 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13350359 | Eh |
| Dispersion correction | -0.02539403 | Eh |
| Final Single Point Energy | -2045.15889762 | Eh |
| CPCM Dielectric | -0.11574209 | Eh |
| Nuclear Repulsion | 2732.24638108 | Eh |
Report data
This HTML file
