GENERAL INFO
| Title: | difenoconazole_RR_CONF101_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438523 |
| 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 | 1.732334 |
| Cl2 | C27 | 1.732110 |
| O3 | C9 | 1.397854 |
| O3 | C10 | 1.424784 |
| O4 | C9 | 1.399256 |
| O4 | C12 | 1.415632 |
| O5 | C19 | 1.360426 |
| O5 | C22 | 1.366720 |
| N6 | C11 | 1.437777 |
| N6 | C20 | 1.335902 |
| N6 | N7 | 1.334546 |
| N7 | C21 | 1.307911 |
| N8 | C20 | 1.310589 |
| N8 | C21 | 1.348323 |
| C9 | C11 | 1.535588 |
| C9 | C13 | 1.525291 |
| C10 | C14 | 1.508188 |
| C10 | H28 | 1.097357 |
| C10 | C12 | 1.516985 |
| C11 | H30 | 1.090104 |
| C11 | H29 | 1.087293 |
| C12 | H32 | 1.097303 |
| C12 | H31 | 1.089345 |
| C13 | C16 | 1.391532 |
| C13 | C15 | 1.394452 |
| C14 | H35 | 1.090070 |
| C14 | H34 | 1.090895 |
| C14 | H33 | 1.090975 |
| C15 | C17 | 1.384569 |
| C16 | C18 | 1.385115 |
| C16 | H36 | 1.081036 |
| C17 | C19 | 1.386687 |
| C17 | H37 | 1.082102 |
| C18 | H38 | 1.081994 |
| C18 | C19 | 1.386763 |
| C20 | H39 | 1.078403 |
| C21 | H40 | 1.079128 |
| C22 | C23 | 1.387106 |
| C22 | C24 | 1.388901 |
| C23 | H41 | 1.082387 |
| C23 | C25 | 1.385499 |
| C24 | C26 | 1.385901 |
| C24 | H42 | 1.082470 |
| C25 | H43 | 1.081487 |
| C25 | C27 | 1.385686 |
| C26 | H44 | 1.081462 |
| C26 | C27 | 1.386155 |
Solvation input
| CPCM Dielectric | -0.02981599Eh |
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 | -2044.69946935 | Eh |
| Nuclear Repulsion | 2689.87832996 | Eh |
| Electronic Energy | -4734.57779931 | Eh |
| One Electron Energy | -8150.26497395 | Eh |
| Two Electron Energy | 3415.68717464 | Eh |
| Potential Energy | -4083.39366361 | Eh |
| Kinetic Energy | 2038.69419426 | Eh |
| Virial Ratio | 2.00294565 | |
| Dispersion correction | -0.023971741 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.68811 | -26.60304 | -0.91494 |
| y | -0.71894 | 0.14457 | -0.57436 |
| z | -9.38233 | 7.86260 | -1.51973 |
| μ [Debye] | 4.73934 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69946935 | Eh |
| Final Single Point Energy | -2044.72344109 | |
| CPCM Dielectric | -0.02981599 | Eh |
| Nuclear Repulsion | 2689.87832996 | Eh |
| Dispersion correction | -0.023971741 | Eh |
Report data
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