GENERAL INFO
| Title: | difenoconazole_RS_CONF115_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209935 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.735433 |
| Cl2 | C27 | 1.732940 |
| O3 | C10 | 1.428654 |
| O3 | C9 | 1.396139 |
| O4 | C12 | 1.415863 |
| O4 | C9 | 1.392577 |
| O5 | C22 | 1.366848 |
| O5 | C19 | 1.360653 |
| N6 | C11 | 1.437744 |
| N6 | N7 | 1.334997 |
| N6 | C20 | 1.334791 |
| N7 | C21 | 1.308225 |
| N8 | C21 | 1.348086 |
| N8 | C20 | 1.311091 |
| C9 | C11 | 1.532042 |
| C9 | C13 | 1.528635 |
| C10 | C12 | 1.527942 |
| C10 | C14 | 1.512374 |
| C10 | H28 | 1.093082 |
| C11 | H30 | 1.088934 |
| C11 | H29 | 1.088556 |
| C12 | H32 | 1.095201 |
| C12 | H31 | 1.089954 |
| C13 | C15 | 1.393887 |
| C13 | C16 | 1.391922 |
| C14 | H35 | 1.091518 |
| C14 | H34 | 1.091159 |
| C14 | H33 | 1.090550 |
| C15 | C17 | 1.384931 |
| C16 | C18 | 1.384649 |
| C16 | H36 | 1.081342 |
| C17 | C19 | 1.386501 |
| C17 | H37 | 1.082100 |
| C18 | C19 | 1.387004 |
| C18 | H38 | 1.081893 |
| C20 | H39 | 1.078628 |
| C21 | H40 | 1.079449 |
| C22 | C24 | 1.389386 |
| C22 | C23 | 1.387438 |
| C23 | C25 | 1.386071 |
| C23 | H41 | 1.082759 |
| C24 | C26 | 1.385751 |
| C24 | H42 | 1.082829 |
| C25 | C27 | 1.385777 |
| C25 | H43 | 1.081965 |
| C26 | C27 | 1.386663 |
| C26 | H44 | 1.081678 |
Solvation input
| CPCM Dielectric | -0.02936997Eh |
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 | -2044.69889105 | Eh |
| Nuclear Repulsion | 2696.39719966 | Eh |
| Electronic Energy | -4741.09609071 | Eh |
| One Electron Energy | -8163.11875274 | Eh |
| Two Electron Energy | 3422.02266202 | Eh |
| Potential Energy | -4083.38297987 | Eh |
| Kinetic Energy | 2038.68408882 | Eh |
| Virial Ratio | 2.00295034 | |
| Dispersion correction | -0.024715247 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.82740 | -27.67734 | -0.84994 |
| y | 2.89466 | -1.34169 | 1.55298 |
| z | 8.57711 | -8.67680 | -0.09969 |
| μ [Debye] | 4.50701 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69889105 | Eh |
| CPCM Dielectric | -0.02936997 | Eh |
| Nuclear Repulsion | 2696.39719966 | Eh |
| Dispersion correction | -0.024715247 | Eh |
Report data
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