GENERAL INFO
| Title: | difenoconazole_RR_CONF84_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465359 |
| 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 | 1.734951 |
| Cl2 | C27 | 1.732273 |
| O3 | C10 | 1.429626 |
| O3 | C9 | 1.389206 |
| O4 | C12 | 1.421254 |
| O4 | C9 | 1.394613 |
| O5 | C19 | 1.356221 |
| O5 | C22 | 1.370347 |
| N6 | C20 | 1.313718 |
| N6 | C11 | 1.448523 |
| N6 | N7 | 1.343482 |
| N7 | C21 | 1.292974 |
| N8 | C20 | 1.324835 |
| N8 | H45 | 1.014209 |
| N8 | C21 | 1.356164 |
| C9 | C11 | 1.534363 |
| C9 | C13 | 1.527070 |
| C10 | H28 | 1.092404 |
| C10 | C12 | 1.537822 |
| C10 | C14 | 1.512554 |
| C11 | H30 | 1.087464 |
| C11 | H29 | 1.089469 |
| C12 | H32 | 1.095067 |
| C12 | H31 | 1.089803 |
| C13 | C15 | 1.392335 |
| C13 | C16 | 1.393292 |
| C14 | H34 | 1.090306 |
| C14 | H35 | 1.091390 |
| C14 | H33 | 1.091146 |
| C15 | C17 | 1.386983 |
| C16 | C18 | 1.381188 |
| C16 | H36 | 1.081283 |
| C17 | C19 | 1.387636 |
| C17 | H37 | 1.081951 |
| C18 | C19 | 1.388157 |
| C18 | H38 | 1.082213 |
| C20 | H39 | 1.077894 |
| C21 | H40 | 1.076949 |
| C22 | C24 | 1.388225 |
| C22 | C23 | 1.385301 |
| C23 | C25 | 1.386530 |
| C23 | H41 | 1.082478 |
| C24 | H42 | 1.082946 |
| C24 | C26 | 1.385363 |
| C25 | H43 | 1.081598 |
| C25 | C27 | 1.385347 |
| C26 | H44 | 1.081592 |
| C26 | C27 | 1.387008 |
Solvation input
| CPCM Dielectric | -0.10683711Eh |
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 | -2045.14792467 | Eh |
| Nuclear Repulsion | 2793.85224204 | Eh |
| Electronic Energy | -4839.00016672 | Eh |
| One Electron Energy | -8335.75200520 | Eh |
| Two Electron Energy | 3496.75183848 | Eh |
| Potential Energy | -4084.17807752 | Eh |
| Kinetic Energy | 2039.03015285 | Eh |
| Virial Ratio | 2.00300033 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.53733 | 20.97500 | -8.56233 |
| y | -6.28291 | 10.07174 | 3.78883 |
| z | 12.84438 | -12.04009 | 0.80428 |
| μ [Debye] | 23.88690 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14792467 | Eh |
| Dispersion correction | -0.02608724 | Eh |
| Final Single Point Energy | -2045.17401192 | Eh |
| CPCM Dielectric | -0.10683711 | Eh |
| Nuclear Repulsion | 2793.85224204 | Eh |
Report data
This HTML file
