GENERAL INFO
| Title: | difenoconazole_RR_CONF19_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465348 |
| 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 | 1.735805 |
| Cl2 | C27 | 1.731883 |
| O3 | C9 | 1.397281 |
| O3 | C10 | 1.431869 |
| O4 | C9 | 1.393564 |
| O4 | C12 | 1.416826 |
| O5 | C19 | 1.356006 |
| O5 | C22 | 1.370718 |
| N6 | C11 | 1.447042 |
| N6 | N7 | 1.342303 |
| N6 | C20 | 1.313258 |
| N7 | C21 | 1.292895 |
| N8 | C21 | 1.356263 |
| N8 | C20 | 1.324275 |
| N8 | H45 | 1.013948 |
| C9 | C11 | 1.534789 |
| C9 | C13 | 1.525596 |
| C10 | H28 | 1.095209 |
| C10 | C14 | 1.508656 |
| C10 | C12 | 1.523124 |
| C11 | H30 | 1.087448 |
| C11 | H29 | 1.088072 |
| C12 | H32 | 1.096699 |
| C12 | H31 | 1.088999 |
| C13 | C15 | 1.395776 |
| C13 | C16 | 1.390615 |
| C14 | H34 | 1.090220 |
| C14 | H35 | 1.091107 |
| C14 | H33 | 1.090961 |
| C15 | C17 | 1.382623 |
| C16 | H36 | 1.080712 |
| C16 | C18 | 1.385645 |
| C17 | C19 | 1.388878 |
| C17 | H37 | 1.082161 |
| C18 | H38 | 1.081676 |
| C18 | C19 | 1.387002 |
| C20 | H39 | 1.077794 |
| C21 | H40 | 1.076903 |
| C22 | C24 | 1.387695 |
| C22 | C23 | 1.385235 |
| C23 | C25 | 1.386404 |
| C23 | H41 | 1.082357 |
| C24 | C26 | 1.385475 |
| C24 | H42 | 1.082829 |
| C25 | H43 | 1.081561 |
| C25 | C27 | 1.385090 |
| C26 | H44 | 1.081486 |
| C26 | C27 | 1.386915 |
Solvation input
| CPCM Dielectric | -0.10468636Eh |
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 | -2045.15094430 | Eh |
| Nuclear Repulsion | 2718.02170487 | Eh |
| Electronic Energy | -4763.17264918 | Eh |
| One Electron Energy | -8184.26719190 | Eh |
| Two Electron Energy | 3421.09454272 | Eh |
| Potential Energy | -4084.19334383 | Eh |
| Kinetic Energy | 2039.04239953 | Eh |
| Virial Ratio | 2.00299579 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.84616 | 15.42846 | -10.41770 |
| y | -13.86058 | 14.79563 | 0.93506 |
| z | -4.22745 | 3.09983 | -1.12763 |
| μ [Debye] | 26.74020 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.1509443 | Eh |
| Dispersion correction | -0.02471256 | Eh |
| Final Single Point Energy | -2045.17565686 | Eh |
| CPCM Dielectric | -0.10468636 | Eh |
| Nuclear Repulsion | 2718.02170487 | Eh |
Report data
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