GENERAL INFO
| Title: | difenoconazole_RR_CONF19_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465227 |
| 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 | 1.734830 |
| Cl2 | C27 | 1.731818 |
| O3 | C10 | 1.430758 |
| O3 | C9 | 1.390676 |
| O4 | C9 | 1.395246 |
| O4 | C12 | 1.419647 |
| O5 | C19 | 1.356411 |
| O5 | C22 | 1.371203 |
| N6 | C20 | 1.323881 |
| N6 | C11 | 1.448193 |
| N6 | N7 | 1.335909 |
| N7 | H45 | 1.015714 |
| N7 | C21 | 1.320043 |
| N8 | C21 | 1.321910 |
| N8 | C20 | 1.322402 |
| C9 | C11 | 1.531566 |
| C9 | C13 | 1.524973 |
| C10 | C12 | 1.534692 |
| C10 | H28 | 1.092616 |
| C10 | C14 | 1.511152 |
| C11 | H29 | 1.087230 |
| C11 | H30 | 1.090113 |
| C12 | H31 | 1.089361 |
| C12 | H32 | 1.095002 |
| C13 | C16 | 1.392733 |
| C13 | C15 | 1.393522 |
| C14 | H34 | 1.090097 |
| C14 | H35 | 1.091387 |
| C14 | H33 | 1.091168 |
| C15 | C17 | 1.385898 |
| C16 | H36 | 1.081241 |
| C16 | C18 | 1.381721 |
| C17 | H37 | 1.082044 |
| C17 | C19 | 1.388193 |
| C18 | C19 | 1.387740 |
| C18 | H38 | 1.082203 |
| C20 | H39 | 1.078685 |
| C21 | H40 | 1.078448 |
| C22 | C24 | 1.388252 |
| C22 | C23 | 1.385253 |
| C23 | C25 | 1.386566 |
| C23 | H41 | 1.082384 |
| C24 | H42 | 1.082877 |
| C24 | C26 | 1.385165 |
| C25 | H43 | 1.081575 |
| C25 | C27 | 1.385049 |
| C26 | H44 | 1.081544 |
| C26 | C27 | 1.386887 |
Solvation input
| CPCM Dielectric | -0.10369254Eh |
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 | -2045.13872421 | Eh |
| Nuclear Repulsion | 2751.22417223 | Eh |
| Electronic Energy | -4796.36289643 | Eh |
| One Electron Energy | -8248.68944394 | Eh |
| Two Electron Energy | 3452.32654750 | Eh |
| Potential Energy | -4084.16517680 | Eh |
| Kinetic Energy | 2039.02645260 | Eh |
| Virial Ratio | 2.00299764 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.63855 | -16.29216 | 8.34640 |
| y | 16.50175 | -13.97857 | 2.52318 |
| z | -5.99795 | 7.31453 | 1.31658 |
| μ [Debye] | 22.41430 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13872421 | Eh |
| Dispersion correction | -0.02559812 | Eh |
| Final Single Point Energy | -2045.16432232 | Eh |
| CPCM Dielectric | -0.10369254 | Eh |
| Nuclear Repulsion | 2751.22417223 | Eh |
Report data
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