GENERAL INFO
| Title: | difenoconazole_RR_CONF47_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438507 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.734497 |
| Cl2 | C27 | 1.732199 |
| O3 | C10 | 1.423468 |
| O3 | C9 | 1.393562 |
| O4 | C9 | 1.400690 |
| O4 | C12 | 1.417827 |
| O5 | C22 | 1.367223 |
| O5 | C19 | 1.359723 |
| N6 | C20 | 1.335694 |
| N6 | N7 | 1.335122 |
| N6 | C11 | 1.438342 |
| N7 | C21 | 1.308176 |
| N8 | C21 | 1.348285 |
| N8 | C20 | 1.310817 |
| C9 | C11 | 1.535487 |
| C9 | C13 | 1.526497 |
| C10 | C14 | 1.515526 |
| C10 | H28 | 1.091405 |
| C10 | C12 | 1.521365 |
| C11 | H29 | 1.089359 |
| C11 | H30 | 1.089193 |
| C12 | H31 | 1.094199 |
| C12 | H32 | 1.091304 |
| C13 | C15 | 1.393025 |
| C13 | C16 | 1.393146 |
| C14 | H34 | 1.090450 |
| C14 | H33 | 1.091231 |
| C14 | H35 | 1.090915 |
| C15 | C17 | 1.387610 |
| C16 | C18 | 1.382136 |
| C16 | H36 | 1.080469 |
| C17 | H37 | 1.081983 |
| C17 | C19 | 1.386828 |
| C18 | H38 | 1.082004 |
| C18 | C19 | 1.386416 |
| C20 | H39 | 1.078608 |
| C21 | H40 | 1.079183 |
| C22 | C23 | 1.386439 |
| C22 | C24 | 1.388869 |
| C23 | C25 | 1.385907 |
| C23 | H41 | 1.082109 |
| C24 | H42 | 1.082396 |
| C24 | C26 | 1.385808 |
| C25 | C27 | 1.385469 |
| C25 | H43 | 1.081393 |
| C26 | H44 | 1.081408 |
| C26 | C27 | 1.386225 |
Solvation input
| CPCM Dielectric | -0.02826513Eh |
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 | -2044.69770368 | Eh |
| Nuclear Repulsion | 2715.35976519 | Eh |
| Electronic Energy | -4760.05746887 | Eh |
| One Electron Energy | -8201.13378909 | Eh |
| Two Electron Energy | 3441.07632022 | Eh |
| Potential Energy | -4083.39647459 | Eh |
| Kinetic Energy | 2038.69877091 | Eh |
| Virial Ratio | 2.00294253 | |
| Dispersion correction | -0.024948450 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.10813 | -28.49750 | -0.38937 |
| y | -3.69870 | 2.33297 | -1.36572 |
| z | -9.58761 | 8.86038 | -0.72722 |
| μ [Debye] | 4.05547 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69770368 | Eh |
| Final Single Point Energy | -2044.72265213 | |
| CPCM Dielectric | -0.02826513 | Eh |
| Nuclear Repulsion | 2715.35976519 | Eh |
| Dispersion correction | -0.024948450 | Eh |
Report data
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