GENERAL INFO
| Title: | difenoconazole_RR_CONF113_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466368 |
| 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 | 1.734481 |
| Cl2 | C27 | 1.730961 |
| O3 | C10 | 1.429726 |
| O3 | C9 | 1.395700 |
| O4 | C12 | 1.420531 |
| O4 | C9 | 1.395591 |
| O5 | C22 | 1.372981 |
| O5 | C19 | 1.354875 |
| N6 | C11 | 1.448285 |
| N6 | C20 | 1.314873 |
| N6 | N7 | 1.343163 |
| N7 | C21 | 1.293222 |
| N8 | C21 | 1.356412 |
| N8 | H45 | 1.014285 |
| N8 | C20 | 1.325071 |
| C9 | C11 | 1.545550 |
| C9 | C13 | 1.522856 |
| C10 | H28 | 1.091343 |
| C10 | C12 | 1.518458 |
| C10 | C14 | 1.514678 |
| C11 | H29 | 1.089574 |
| C11 | H30 | 1.087938 |
| C12 | H32 | 1.089950 |
| C12 | H31 | 1.095015 |
| C13 | C15 | 1.392246 |
| C13 | C16 | 1.395273 |
| C14 | H35 | 1.090512 |
| C14 | H33 | 1.090793 |
| C14 | H34 | 1.091532 |
| C15 | C17 | 1.387573 |
| C16 | C18 | 1.380553 |
| C16 | H36 | 1.080814 |
| C17 | H37 | 1.081645 |
| C17 | C19 | 1.387170 |
| C18 | H38 | 1.082365 |
| C18 | C19 | 1.389202 |
| C20 | H39 | 1.078484 |
| C21 | H40 | 1.077178 |
| C22 | C23 | 1.387312 |
| C22 | C24 | 1.384473 |
| C23 | C25 | 1.385280 |
| C23 | H41 | 1.082883 |
| C24 | C26 | 1.386871 |
| C24 | H42 | 1.082452 |
| C25 | C27 | 1.387115 |
| C25 | H43 | 1.081559 |
| C26 | H44 | 1.081630 |
| C26 | C27 | 1.385429 |
Solvation input
| CPCM Dielectric | -0.10764741Eh |
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 | -2045.14761839 | Eh |
| Nuclear Repulsion | 2792.36217314 | Eh |
| Electronic Energy | -4837.50979152 | Eh |
| One Electron Energy | -8331.45666450 | Eh |
| Two Electron Energy | 3493.94687297 | Eh |
| Potential Energy | -4084.17643326 | Eh |
| Kinetic Energy | 2039.02881487 | Eh |
| Virial Ratio | 2.00300084 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.99324 | 23.42287 | -5.57037 |
| y | -4.88897 | 8.85220 | 3.96323 |
| z | 11.81678 | -12.68471 | -0.86793 |
| μ [Debye] | 17.51621 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14761839 | Eh |
| Dispersion correction | -0.02609322 | Eh |
| Final Single Point Energy | -2045.1737116 | Eh |
| CPCM Dielectric | -0.10764741 | Eh |
| Nuclear Repulsion | 2792.36217314 | Eh |
Report data
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