GENERAL INFO
| Title: | difenoconazole_RS_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209902 |
| 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 | 1.733548 |
| Cl2 | C27 | 1.732718 |
| O3 | C10 | 1.429249 |
| O3 | C9 | 1.398324 |
| O4 | C12 | 1.418045 |
| O4 | C9 | 1.395321 |
| O5 | C22 | 1.365223 |
| O5 | C19 | 1.364227 |
| N6 | C11 | 1.440664 |
| N6 | C20 | 1.336138 |
| N6 | N7 | 1.335015 |
| N7 | C21 | 1.307465 |
| N8 | C21 | 1.348235 |
| N8 | C20 | 1.310925 |
| C9 | C11 | 1.535564 |
| C9 | C13 | 1.526451 |
| C10 | C12 | 1.524074 |
| C10 | C14 | 1.513689 |
| C10 | H28 | 1.092730 |
| C11 | H29 | 1.090556 |
| C11 | H30 | 1.087441 |
| C12 | H32 | 1.095522 |
| C12 | H31 | 1.089759 |
| C13 | C15 | 1.392928 |
| C13 | C16 | 1.391676 |
| C14 | H33 | 1.091943 |
| C14 | H35 | 1.091208 |
| C14 | H34 | 1.090943 |
| C15 | C17 | 1.385038 |
| C16 | C18 | 1.383417 |
| C16 | H36 | 1.080940 |
| C17 | C19 | 1.386719 |
| C17 | H37 | 1.082563 |
| C18 | C19 | 1.383307 |
| C18 | H38 | 1.082002 |
| C20 | H39 | 1.078487 |
| C21 | H40 | 1.078976 |
| C22 | C23 | 1.389567 |
| C22 | C24 | 1.387906 |
| C23 | C25 | 1.386244 |
| C23 | H41 | 1.082842 |
| C24 | C26 | 1.384823 |
| C24 | H42 | 1.082202 |
| C25 | C27 | 1.385518 |
| C25 | H43 | 1.081563 |
| C26 | C27 | 1.385893 |
| C26 | H44 | 1.081352 |
Solvation input
| CPCM Dielectric | -0.02758146Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| 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 | -2044.69638574 | Eh |
| Nuclear Repulsion | 2787.03921529 | Eh |
| Electronic Energy | -4831.73560103 | Eh |
| One Electron Energy | -8345.18091989 | Eh |
| Two Electron Energy | 3513.44531886 | Eh |
| Potential Energy | -4083.39861466 | Eh |
| Kinetic Energy | 2038.70222893 | Eh |
| Virial Ratio | 2.00294018 | |
| Dispersion correction | -0.025942204 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.84982 | -30.52992 | 2.31990 |
| y | 4.86966 | -3.39177 | 1.47790 |
| z | 9.37916 | -9.09363 | 0.28553 |
| μ [Debye] | 7.02918 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69638574 | Eh |
| Final Single Point Energy | -2044.72232794 | |
| CPCM Dielectric | -0.02758146 | Eh |
| Nuclear Repulsion | 2787.03921529 | Eh |
| Dispersion correction | -0.025942204 | Eh |
Report data
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