GENERAL INFO
| Title: | difenoconazole_RR_CONF105_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465333 |
| 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 | 1.733280 |
| Cl2 | C27 | 1.731909 |
| O3 | C10 | 1.429122 |
| O3 | C9 | 1.389076 |
| O4 | C12 | 1.421483 |
| O4 | C9 | 1.395147 |
| O5 | C22 | 1.371483 |
| O5 | C19 | 1.357162 |
| N6 | N7 | 1.343065 |
| N6 | C11 | 1.448161 |
| N6 | C20 | 1.313807 |
| N7 | C21 | 1.293063 |
| N8 | C21 | 1.356364 |
| N8 | H45 | 1.014451 |
| N8 | C20 | 1.324956 |
| C9 | C11 | 1.534601 |
| C9 | C13 | 1.526779 |
| C10 | C12 | 1.538486 |
| C10 | H28 | 1.091977 |
| C10 | C14 | 1.512915 |
| C11 | H29 | 1.089360 |
| C11 | H30 | 1.087194 |
| C12 | H32 | 1.094617 |
| C12 | H31 | 1.089732 |
| C13 | C15 | 1.394763 |
| C13 | C16 | 1.391028 |
| C14 | H35 | 1.091307 |
| C14 | H34 | 1.090291 |
| C14 | H33 | 1.090845 |
| C15 | C17 | 1.383242 |
| C16 | H36 | 1.081408 |
| C16 | C18 | 1.384648 |
| C17 | C19 | 1.388475 |
| C17 | H37 | 1.082369 |
| C18 | H38 | 1.081831 |
| C18 | C19 | 1.387448 |
| C20 | H39 | 1.077848 |
| C21 | H40 | 1.077036 |
| C22 | C23 | 1.385028 |
| C22 | C24 | 1.388118 |
| C23 | C25 | 1.387003 |
| C23 | H41 | 1.082448 |
| C24 | C26 | 1.385035 |
| C24 | H42 | 1.082864 |
| C25 | H43 | 1.081557 |
| C25 | C27 | 1.385295 |
| C26 | H44 | 1.081537 |
| C26 | C27 | 1.387137 |
Solvation input
| CPCM Dielectric | -0.10686640Eh |
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 | -2045.14800791 | Eh |
| Nuclear Repulsion | 2789.94350419 | Eh |
| Electronic Energy | -4835.09151210 | Eh |
| One Electron Energy | -8327.69281966 | Eh |
| Two Electron Energy | 3492.60130755 | Eh |
| Potential Energy | -4084.18486798 | Eh |
| Kinetic Energy | 2039.03686007 | Eh |
| Virial Ratio | 2.00299708 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.12787 | 13.29674 | -6.83114 |
| y | -7.23194 | 10.96353 | 3.73159 |
| z | 8.67684 | -5.67089 | 3.00595 |
| μ [Debye] | 21.20915 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14800791 | Eh |
| Dispersion correction | -0.02613019 | Eh |
| Final Single Point Energy | -2045.1741381 | Eh |
| CPCM Dielectric | -0.1068664 | Eh |
| Nuclear Repulsion | 2789.94350419 | Eh |
Report data
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