GENERAL INFO
| Title: | difenoconazole_RR_CONF88_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466284 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H18Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.732841 |
| Cl2 | C27 | 1.731584 |
| O3 | C9 | 1.391620 |
| O3 | C10 | 1.433717 |
| O4 | C12 | 1.420389 |
| O4 | C9 | 1.395233 |
| O5 | C19 | 1.355174 |
| O5 | C22 | 1.370954 |
| N6 | N7 | 1.336961 |
| N6 | C11 | 1.447884 |
| N6 | C20 | 1.324363 |
| N7 | H45 | 1.016406 |
| N7 | C21 | 1.320050 |
| N8 | C20 | 1.322123 |
| N8 | C21 | 1.321703 |
| C9 | C11 | 1.538217 |
| C9 | C13 | 1.526662 |
| C10 | C12 | 1.525621 |
| C10 | H28 | 1.094096 |
| C10 | C14 | 1.509420 |
| C11 | H29 | 1.090620 |
| C11 | H30 | 1.087754 |
| C12 | H32 | 1.095928 |
| C12 | H31 | 1.088925 |
| C13 | C16 | 1.392106 |
| C13 | C15 | 1.394916 |
| C14 | H34 | 1.091268 |
| C14 | H35 | 1.091023 |
| C14 | H33 | 1.089949 |
| C15 | C17 | 1.382993 |
| C16 | H36 | 1.081463 |
| C16 | C18 | 1.384430 |
| C17 | C19 | 1.388483 |
| C17 | H37 | 1.082295 |
| C18 | H38 | 1.081765 |
| C18 | C19 | 1.387596 |
| C20 | H39 | 1.079199 |
| C21 | H40 | 1.078124 |
| C22 | C24 | 1.387990 |
| C22 | C23 | 1.385080 |
| C23 | H41 | 1.082418 |
| C23 | C25 | 1.386444 |
| C24 | C26 | 1.385239 |
| C24 | H42 | 1.082847 |
| C25 | C27 | 1.385416 |
| C25 | H43 | 1.081558 |
| C26 | C27 | 1.387073 |
| C26 | H44 | 1.081617 |
Solvation input
| CPCM Dielectric | -0.10490355Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| 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 | -2045.13700691 | Eh |
| Nuclear Repulsion | 2792.80499666 | Eh |
| Electronic Energy | -4837.94200357 | Eh |
| One Electron Energy | -8330.94709879 | Eh |
| Two Electron Energy | 3493.00509522 | Eh |
| Potential Energy | -4084.15620910 | Eh |
| Kinetic Energy | 2039.01920219 | Eh |
| Virial Ratio | 2.00300037 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.01913 | -16.10555 | 5.91358 |
| y | 13.88579 | -11.29132 | 2.59446 |
| z | -10.98500 | 12.88374 | 1.89874 |
| μ [Debye] | 17.10893 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13700691 | Eh |
| Dispersion correction | -0.02615993 | Eh |
| Final Single Point Energy | -2045.16316684 | Eh |
| CPCM Dielectric | -0.10490355 | Eh |
| Nuclear Repulsion | 2792.80499666 | Eh |
Report data
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