GENERAL INFO
| Title: | difenoconazole_RS_CONF111_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209939 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.735934 |
| Cl2 | C27 | 1.731939 |
| O3 | C10 | 1.430349 |
| O3 | C9 | 1.398721 |
| O4 | C12 | 1.414895 |
| O4 | C9 | 1.393859 |
| O5 | C22 | 1.369214 |
| O5 | C19 | 1.358766 |
| N6 | C11 | 1.437582 |
| N6 | C20 | 1.335228 |
| N6 | N7 | 1.333587 |
| N7 | C21 | 1.308577 |
| N8 | C21 | 1.347384 |
| N8 | C20 | 1.310091 |
| C9 | C11 | 1.536510 |
| C9 | C13 | 1.528801 |
| C10 | C12 | 1.529500 |
| C10 | C14 | 1.512695 |
| C10 | H28 | 1.093555 |
| C11 | H30 | 1.089954 |
| C11 | H29 | 1.088013 |
| C12 | H32 | 1.095424 |
| C12 | H31 | 1.089992 |
| C13 | C16 | 1.393122 |
| C13 | C15 | 1.392181 |
| C14 | H35 | 1.091807 |
| C14 | H34 | 1.090833 |
| C14 | H33 | 1.090753 |
| C15 | C17 | 1.386976 |
| C16 | C18 | 1.381677 |
| C16 | H36 | 1.080346 |
| C17 | C19 | 1.387386 |
| C17 | H37 | 1.081748 |
| C18 | C19 | 1.387018 |
| C18 | H38 | 1.082221 |
| C20 | H39 | 1.079263 |
| C21 | H40 | 1.079111 |
| C22 | C24 | 1.388550 |
| C22 | C23 | 1.385495 |
| C23 | C25 | 1.386557 |
| C23 | H41 | 1.082296 |
| C24 | C26 | 1.385188 |
| C24 | H42 | 1.082676 |
| C25 | C27 | 1.385252 |
| C25 | H43 | 1.081384 |
| C26 | C27 | 1.386883 |
| C26 | H44 | 1.081383 |
Solvation input
| CPCM Dielectric | -0.03006139Eh |
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 | -2044.69723547 | Eh |
| Nuclear Repulsion | 2766.58697961 | Eh |
| Electronic Energy | -4811.28421508 | Eh |
| One Electron Energy | -8304.13683492 | Eh |
| Two Electron Energy | 3492.85261984 | Eh |
| Potential Energy | -4083.39992953 | Eh |
| Kinetic Energy | 2038.70269406 | Eh |
| Virial Ratio | 2.00294037 | |
| Dispersion correction | -0.025401198 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.47289 | -30.82075 | 0.65214 |
| y | 2.48379 | -0.64787 | 1.83592 |
| z | -10.25029 | 10.08016 | -0.17012 |
| μ [Debye] | 4.97104 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69723547 | Eh |
| Final Single Point Energy | -2044.72263667 | |
| CPCM Dielectric | -0.03006139 | Eh |
| Nuclear Repulsion | 2766.58697961 | Eh |
| Dispersion correction | -0.025401198 | Eh |
Report data
This HTML file
