GENERAL INFO
| Title: | difenoconazole_RS_CONF9_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209853 |
| 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 | 1.733376 |
| Cl2 | C27 | 1.732116 |
| O3 | C10 | 1.423223 |
| O3 | C9 | 1.387831 |
| O4 | C12 | 1.421440 |
| O4 | C9 | 1.400175 |
| O5 | C22 | 1.365432 |
| O5 | C19 | 1.362554 |
| N6 | C11 | 1.440560 |
| N6 | C20 | 1.335303 |
| N6 | N7 | 1.334637 |
| N7 | C21 | 1.307097 |
| N8 | C21 | 1.347995 |
| N8 | C20 | 1.311249 |
| C9 | C11 | 1.531557 |
| C9 | C13 | 1.527050 |
| C10 | C12 | 1.537066 |
| C10 | C14 | 1.507616 |
| C10 | H28 | 1.096469 |
| C11 | H29 | 1.090358 |
| C11 | H30 | 1.087636 |
| C12 | H32 | 1.092921 |
| C12 | H31 | 1.092449 |
| C13 | C15 | 1.393306 |
| C13 | C16 | 1.391357 |
| C14 | H33 | 1.091235 |
| C14 | H34 | 1.090540 |
| C14 | H35 | 1.090521 |
| C15 | C17 | 1.384712 |
| C16 | C18 | 1.383794 |
| C16 | H36 | 1.081035 |
| C17 | C19 | 1.387260 |
| C17 | H37 | 1.082149 |
| C18 | C19 | 1.383787 |
| C18 | H38 | 1.082071 |
| C20 | H39 | 1.078574 |
| C21 | H40 | 1.079096 |
| C22 | C24 | 1.389399 |
| C22 | C23 | 1.386908 |
| C23 | C25 | 1.385623 |
| C23 | H41 | 1.082300 |
| C24 | C26 | 1.385829 |
| C24 | H42 | 1.082603 |
| C25 | C27 | 1.385561 |
| C25 | H43 | 1.081386 |
| C26 | C27 | 1.386032 |
| C26 | H44 | 1.081482 |
Solvation input
| CPCM Dielectric | -0.02740120Eh |
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 | -2044.69752430 | Eh |
| Nuclear Repulsion | 2783.06939630 | Eh |
| Electronic Energy | -4827.76692060 | Eh |
| One Electron Energy | -8337.16361948 | Eh |
| Two Electron Energy | 3509.39669888 | Eh |
| Potential Energy | -4083.41144322 | Eh |
| Kinetic Energy | 2038.71391891 | Eh |
| Virial Ratio | 2.00293499 | |
| Dispersion correction | -0.025674329 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.25770 | -29.32784 | 1.92986 |
| y | 5.40420 | -3.80278 | 1.60142 |
| z | 10.18921 | -9.62348 | 0.56574 |
| μ [Debye] | 6.53443 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.6975243 | Eh |
| Final Single Point Energy | -2044.72319863 | |
| CPCM Dielectric | -0.0274012 | Eh |
| Nuclear Repulsion | 2783.0693963 | Eh |
| Dispersion correction | -0.025674329 | Eh |
Report data
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