GENERAL INFO
| Title: | difenoconazole_RS_CONF59_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438276 |
| 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 | 1.734735 |
| Cl2 | C27 | 1.731979 |
| O3 | C10 | 1.429722 |
| O3 | C9 | 1.397360 |
| O4 | C12 | 1.414624 |
| O4 | C9 | 1.392021 |
| O5 | C22 | 1.367455 |
| O5 | C19 | 1.359279 |
| N6 | C20 | 1.335555 |
| N6 | N7 | 1.334664 |
| N6 | C11 | 1.437547 |
| N7 | C21 | 1.307412 |
| N8 | C21 | 1.348847 |
| N8 | C20 | 1.311018 |
| C9 | C11 | 1.530909 |
| C9 | C13 | 1.528951 |
| C10 | C14 | 1.513012 |
| C10 | H28 | 1.093321 |
| C10 | C12 | 1.528137 |
| C11 | H30 | 1.089051 |
| C11 | H29 | 1.088588 |
| C12 | H31 | 1.089746 |
| C12 | H32 | 1.095681 |
| C13 | C15 | 1.393528 |
| C13 | C16 | 1.393015 |
| C14 | H35 | 1.091363 |
| C14 | H34 | 1.090958 |
| C14 | H33 | 1.090355 |
| C15 | C17 | 1.387430 |
| C16 | C18 | 1.381794 |
| C16 | H36 | 1.080777 |
| C17 | H37 | 1.082162 |
| C17 | C19 | 1.387257 |
| C18 | H38 | 1.082103 |
| C18 | C19 | 1.386580 |
| C20 | H39 | 1.078468 |
| C21 | H40 | 1.079021 |
| C22 | C23 | 1.386751 |
| C22 | C24 | 1.388854 |
| C23 | C25 | 1.385644 |
| C23 | H41 | 1.082356 |
| C24 | H42 | 1.082546 |
| C24 | C26 | 1.385765 |
| C25 | H43 | 1.081469 |
| C25 | C27 | 1.385676 |
| C26 | H44 | 1.081426 |
| C26 | C27 | 1.386254 |
Solvation input
| CPCM Dielectric | -0.02893052Eh |
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 | -2044.69916878 | Eh |
| Nuclear Repulsion | 2704.94144836 | Eh |
| Electronic Energy | -4749.64061714 | Eh |
| One Electron Energy | -8180.25107452 | Eh |
| Two Electron Energy | 3430.61045739 | Eh |
| Potential Energy | -4083.39498381 | Eh |
| Kinetic Energy | 2038.69581504 | Eh |
| Virial Ratio | 2.00294470 | |
| Dispersion correction | -0.024804333 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.30970 | -32.89560 | -0.58590 |
| y | 0.48352 | 1.09618 | 1.57970 |
| z | -10.17717 | 9.41544 | -0.76173 |
| μ [Debye] | 4.69990 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69916878 | Eh |
| Final Single Point Energy | -2044.72397311 | |
| CPCM Dielectric | -0.02893052 | Eh |
| Nuclear Repulsion | 2704.94144836 | Eh |
| Dispersion correction | -0.024804333 | Eh |
Report data
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