GENERAL INFO
| Title: | difenoconazole_RR_CONF108_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438519 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.732789 |
| Cl2 | C27 | 1.732034 |
| O3 | C9 | 1.400417 |
| O3 | C10 | 1.429842 |
| O4 | C9 | 1.390614 |
| O4 | C12 | 1.412139 |
| O5 | C19 | 1.360108 |
| O5 | C22 | 1.367626 |
| N6 | C20 | 1.335546 |
| N6 | N7 | 1.334221 |
| N6 | C11 | 1.437910 |
| N7 | C21 | 1.307200 |
| N8 | C20 | 1.310774 |
| N8 | C21 | 1.348194 |
| C9 | C11 | 1.530442 |
| C9 | C13 | 1.528706 |
| C10 | H28 | 1.094354 |
| C10 | C14 | 1.510187 |
| C10 | C12 | 1.527724 |
| C11 | H30 | 1.087825 |
| C11 | H29 | 1.089952 |
| C12 | H31 | 1.089345 |
| C12 | H32 | 1.097582 |
| C13 | C16 | 1.392235 |
| C13 | C15 | 1.394485 |
| C14 | H33 | 1.091449 |
| C14 | H35 | 1.090264 |
| C14 | H34 | 1.091191 |
| C15 | C17 | 1.385334 |
| C16 | H36 | 1.080778 |
| C16 | C18 | 1.384037 |
| C17 | C19 | 1.386363 |
| C17 | H37 | 1.082100 |
| C18 | H38 | 1.081917 |
| C18 | C19 | 1.387290 |
| C20 | H39 | 1.078250 |
| C21 | H40 | 1.079151 |
| C22 | C23 | 1.388869 |
| C22 | C24 | 1.386473 |
| C23 | H41 | 1.082510 |
| C23 | C25 | 1.385473 |
| C24 | C26 | 1.386014 |
| C24 | H42 | 1.082343 |
| C25 | H43 | 1.081421 |
| C25 | C27 | 1.386411 |
| C26 | H44 | 1.081481 |
| C26 | C27 | 1.385477 |
Solvation input
| CPCM Dielectric | -0.03121197Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| 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 | -2044.69949001 | Eh |
| Nuclear Repulsion | 2700.13961862 | Eh |
| Electronic Energy | -4744.83910864 | Eh |
| One Electron Energy | -8170.57515260 | Eh |
| Two Electron Energy | 3425.73604397 | Eh |
| Potential Energy | -4083.40552075 | Eh |
| Kinetic Energy | 2038.70603074 | Eh |
| Virial Ratio | 2.00293983 | |
| Dispersion correction | -0.024273104 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.52821 | -19.16322 | -1.63501 |
| y | -2.52082 | 1.47175 | -1.04906 |
| z | 12.38521 | -11.49245 | 0.89275 |
| μ [Debye] | 5.43422 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69949001 | Eh |
| Final Single Point Energy | -2044.72376312 | |
| CPCM Dielectric | -0.03121197 | Eh |
| Nuclear Repulsion | 2700.13961862 | Eh |
| Dispersion correction | -0.024273104 | Eh |
Report data
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