GENERAL INFO
| Title: | propiconazole_RR_CONF179_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207290 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C15H17Cl2N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.730650 |
| Cl2 | C21 | 1.727590 |
| O3 | C9 | 1.425219 |
| O3 | C8 | 1.389578 |
| O4 | C10 | 1.416852 |
| O4 | C8 | 1.395396 |
| N5 | C12 | 1.437707 |
| N5 | C20 | 1.335813 |
| N5 | N6 | 1.333731 |
| N6 | C22 | 1.307426 |
| N7 | C22 | 1.348223 |
| N7 | C20 | 1.310742 |
| C8 | C13 | 1.530180 |
| C8 | C12 | 1.529770 |
| C9 | C10 | 1.537453 |
| C9 | C11 | 1.519899 |
| C9 | H23 | 1.093199 |
| C10 | H24 | 1.096246 |
| C10 | H25 | 1.089733 |
| C11 | C14 | 1.527691 |
| C11 | H27 | 1.094508 |
| C11 | H26 | 1.093798 |
| C12 | H28 | 1.090032 |
| C12 | H29 | 1.087452 |
| C13 | C15 | 1.394422 |
| C13 | C16 | 1.391571 |
| C14 | C17 | 1.522930 |
| C14 | H31 | 1.095149 |
| C14 | H30 | 1.092493 |
| C15 | C18 | 1.386692 |
| C16 | C19 | 1.384780 |
| C16 | H32 | 1.081332 |
| C17 | H33 | 1.092133 |
| C17 | H34 | 1.091265 |
| C17 | H35 | 1.090943 |
| C18 | C21 | 1.383659 |
| C18 | H36 | 1.081282 |
| C19 | C21 | 1.383283 |
| C19 | H37 | 1.081049 |
| C20 | H38 | 1.078793 |
| C22 | H39 | 1.079385 |
Solvation input
| CPCM Dielectric | -0.02550522Eh |
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 | -1817.04295566 | Eh |
| Nuclear Repulsion | 2173.86356925 | Eh |
| Electronic Energy | -3990.90652491 | Eh |
| One Electron Energy | -6813.09601752 | Eh |
| Two Electron Energy | 2822.18949261 | Eh |
| Potential Energy | -3628.95517260 | Eh |
| Kinetic Energy | 1811.91221693 | Eh |
| Virial Ratio | 2.00283167 | |
| Dispersion correction | -0.022090121 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.54065 | 24.71622 | -0.82443 |
| y | 21.09935 | -22.25301 | -1.15366 |
| z | -8.02490 | 6.25870 | -1.76619 |
| μ [Debye] | 5.75708 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04295566 | Eh |
| Final Single Point Energy | -1817.06504578 | |
| CPCM Dielectric | -0.02550522 | Eh |
| Nuclear Repulsion | 2173.86356925 | Eh |
| Dispersion correction | -0.022090121 | Eh |
Report data
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