GENERAL INFO
| Title: | difenoconazole_RS_CONF68_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209870 |
| 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 | 1.734857 |
| Cl2 | C27 | 1.732073 |
| O3 | C10 | 1.424276 |
| O3 | C9 | 1.392448 |
| O4 | C12 | 1.417233 |
| O4 | C9 | 1.403690 |
| O5 | C22 | 1.369159 |
| O5 | C19 | 1.361009 |
| N6 | C11 | 1.437814 |
| N6 | C20 | 1.335697 |
| N6 | N7 | 1.334841 |
| N7 | C21 | 1.308250 |
| N8 | C21 | 1.348448 |
| N8 | C20 | 1.310590 |
| C9 | C11 | 1.536780 |
| C9 | C13 | 1.524420 |
| C10 | C12 | 1.517128 |
| C10 | C14 | 1.506887 |
| C10 | H28 | 1.097539 |
| C11 | H29 | 1.089293 |
| C11 | H30 | 1.088328 |
| C12 | H31 | 1.096746 |
| C12 | H32 | 1.090552 |
| C13 | C15 | 1.393868 |
| C13 | C16 | 1.391912 |
| C14 | H34 | 1.090564 |
| C14 | H33 | 1.090464 |
| C14 | H35 | 1.090077 |
| C15 | C17 | 1.385768 |
| C16 | C18 | 1.383505 |
| C16 | H36 | 1.080966 |
| C17 | C19 | 1.387690 |
| C17 | H37 | 1.082062 |
| C18 | C19 | 1.385582 |
| C18 | H38 | 1.082062 |
| C20 | H39 | 1.078751 |
| C21 | H40 | 1.079097 |
| C22 | C24 | 1.388930 |
| C22 | C23 | 1.385730 |
| C23 | C25 | 1.386630 |
| C23 | H41 | 1.082269 |
| C24 | C26 | 1.384992 |
| C24 | H42 | 1.082631 |
| C25 | C27 | 1.385250 |
| C25 | H43 | 1.081416 |
| C26 | C27 | 1.386647 |
| C26 | H44 | 1.081387 |
Solvation input
| CPCM Dielectric | -0.02855882Eh |
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 | -2044.69928982 | Eh |
| Nuclear Repulsion | 2707.82293538 | Eh |
| Electronic Energy | -4752.52222520 | Eh |
| One Electron Energy | -8186.13859104 | Eh |
| Two Electron Energy | 3433.61636584 | Eh |
| Potential Energy | -4083.39895796 | Eh |
| Kinetic Energy | 2038.69966814 | Eh |
| Virial Ratio | 2.00294287 | |
| Dispersion correction | -0.024555901 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.39308 | -33.69725 | -0.30417 |
| y | 2.16443 | -0.81479 | 1.34965 |
| z | -10.09490 | 9.16988 | -0.92503 |
| μ [Debye] | 4.23020 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69928982 | Eh |
| Final Single Point Energy | -2044.72384572 | |
| CPCM Dielectric | -0.02855882 | Eh |
| Nuclear Repulsion | 2707.82293538 | Eh |
| Dispersion correction | -0.024555901 | Eh |
Report data
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