GENERAL INFO
| Title: | difenoconazole_RR_CONF63_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438495 |
| 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 | 1.735668 |
| Cl2 | C27 | 1.731937 |
| O3 | C10 | 1.423559 |
| O3 | C9 | 1.395883 |
| O4 | C9 | 1.401281 |
| O4 | C12 | 1.418152 |
| O5 | C19 | 1.359786 |
| O5 | C22 | 1.366636 |
| N6 | C11 | 1.437732 |
| N6 | C20 | 1.336009 |
| N6 | N7 | 1.333522 |
| N7 | C21 | 1.308677 |
| N8 | C21 | 1.347415 |
| N8 | C20 | 1.309883 |
| C9 | C11 | 1.541977 |
| C9 | C13 | 1.527263 |
| C10 | C14 | 1.516348 |
| C10 | H28 | 1.091338 |
| C10 | C12 | 1.521351 |
| C11 | H29 | 1.090258 |
| C11 | H30 | 1.087766 |
| C12 | H31 | 1.094539 |
| C12 | H32 | 1.091281 |
| C13 | C15 | 1.392212 |
| C13 | C16 | 1.392834 |
| C14 | H34 | 1.090471 |
| C14 | H33 | 1.091034 |
| C14 | H35 | 1.090931 |
| C15 | C17 | 1.387155 |
| C16 | C18 | 1.381693 |
| C16 | H36 | 1.079921 |
| C17 | H37 | 1.081985 |
| C17 | C19 | 1.386994 |
| C18 | C19 | 1.386206 |
| C18 | H38 | 1.082146 |
| C20 | H39 | 1.079239 |
| C21 | H40 | 1.079021 |
| C22 | C24 | 1.388776 |
| C22 | C23 | 1.386935 |
| C23 | H41 | 1.082392 |
| C23 | C25 | 1.385514 |
| C24 | C26 | 1.385703 |
| C24 | H42 | 1.082528 |
| C25 | C27 | 1.385694 |
| C25 | H43 | 1.081508 |
| C26 | H44 | 1.081442 |
| C26 | C27 | 1.386291 |
Solvation input
| CPCM Dielectric | -0.03009912Eh |
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 | -2044.69533834 | Eh |
| Nuclear Repulsion | 2781.42402351 | Eh |
| Electronic Energy | -4826.11936186 | Eh |
| One Electron Energy | -8333.89327557 | Eh |
| Two Electron Energy | 3507.77391372 | Eh |
| Potential Energy | -4083.39863773 | Eh |
| Kinetic Energy | 2038.70329939 | Eh |
| Virial Ratio | 2.00293914 | |
| Dispersion correction | -0.026067558 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.25058 | -25.19383 | 1.05674 |
| y | -5.14628 | 3.33563 | -1.81066 |
| z | -9.05612 | 9.21633 | 0.16021 |
| μ [Debye] | 5.34434 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69533834 | Eh |
| Final Single Point Energy | -2044.7214059 | |
| CPCM Dielectric | -0.03009912 | Eh |
| Nuclear Repulsion | 2781.42402351 | Eh |
| Dispersion correction | -0.026067558 | Eh |
Report data
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