GENERAL INFO
| Title: | difenoconazole_RS_CONF154_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209912 |
| 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 | 1.733709 |
| Cl2 | C27 | 1.732273 |
| O3 | C10 | 1.431041 |
| O3 | C9 | 1.399565 |
| O4 | C12 | 1.414576 |
| O4 | C9 | 1.390231 |
| O5 | C22 | 1.367054 |
| O5 | C19 | 1.360062 |
| N6 | C11 | 1.437071 |
| N6 | C20 | 1.335383 |
| N6 | N7 | 1.334189 |
| N7 | C21 | 1.308259 |
| N8 | C21 | 1.348436 |
| N8 | C20 | 1.310415 |
| C9 | C11 | 1.531070 |
| C9 | C13 | 1.529648 |
| C10 | C12 | 1.526884 |
| C10 | C14 | 1.512555 |
| C10 | H28 | 1.093008 |
| C11 | H29 | 1.089854 |
| C11 | H30 | 1.087937 |
| C12 | H32 | 1.095978 |
| C12 | H31 | 1.089731 |
| C13 | C15 | 1.394484 |
| C13 | C16 | 1.391929 |
| C14 | H34 | 1.091382 |
| C14 | H33 | 1.091055 |
| C14 | H35 | 1.090420 |
| C15 | C17 | 1.384956 |
| C16 | C18 | 1.384419 |
| C16 | H36 | 1.080801 |
| C17 | C19 | 1.386342 |
| C17 | H37 | 1.082024 |
| C18 | C19 | 1.387086 |
| C18 | H38 | 1.081885 |
| C20 | H39 | 1.078528 |
| C21 | H40 | 1.079132 |
| C22 | C23 | 1.388864 |
| C22 | C24 | 1.386540 |
| C23 | C25 | 1.385729 |
| C23 | H41 | 1.082407 |
| C24 | C26 | 1.385755 |
| C24 | H42 | 1.082227 |
| C25 | C27 | 1.386172 |
| C25 | H43 | 1.081412 |
| C26 | C27 | 1.385451 |
| C26 | H44 | 1.081295 |
Solvation input
| CPCM Dielectric | -0.03127087Eh |
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 | -2044.69919198 | Eh |
| Nuclear Repulsion | 2694.78144268 | Eh |
| Electronic Energy | -4739.48063467 | Eh |
| One Electron Energy | -8159.99881990 | Eh |
| Two Electron Energy | 3420.51818523 | Eh |
| Potential Energy | -4083.40050384 | Eh |
| Kinetic Energy | 2038.70131186 | Eh |
| Virial Ratio | 2.00294201 | |
| Dispersion correction | -0.024608397 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.71092 | -26.87575 | -1.16482 |
| y | -4.16632 | 4.94663 | 0.78031 |
| z | -10.53229 | 9.05808 | -1.47421 |
| μ [Debye] | 5.17116 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69919198 | Eh |
| Final Single Point Energy | -2044.72380038 | |
| CPCM Dielectric | -0.03127087 | Eh |
| Nuclear Repulsion | 2694.78144268 | Eh |
| Dispersion correction | -0.024608397 | Eh |
Report data
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