GENERAL INFO
| Title: | propiconazole_RS_CONF322_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206759 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C15H17Cl2N3O2 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.729208 |
| Cl2 | C21 | 1.727750 |
| O3 | C9 | 1.423357 |
| O3 | C8 | 1.381629 |
| O4 | C10 | 1.421370 |
| O4 | C8 | 1.403190 |
| N5 | C12 | 1.438923 |
| N5 | C20 | 1.336885 |
| N5 | N6 | 1.334143 |
| N6 | C22 | 1.307226 |
| N7 | C22 | 1.348770 |
| N7 | C20 | 1.309489 |
| C8 | C13 | 1.532486 |
| C8 | C12 | 1.532296 |
| C9 | C10 | 1.534526 |
| C9 | C11 | 1.512015 |
| C9 | H23 | 1.097339 |
| C10 | H24 | 1.093132 |
| C10 | H25 | 1.092329 |
| C11 | C14 | 1.525885 |
| C11 | H27 | 1.095194 |
| C11 | H26 | 1.094480 |
| C12 | H28 | 1.090400 |
| C12 | H29 | 1.090173 |
| C13 | C15 | 1.394281 |
| C13 | C16 | 1.394126 |
| C14 | C17 | 1.521747 |
| C14 | H31 | 1.093572 |
| C14 | H30 | 1.093279 |
| C15 | C18 | 1.389444 |
| C16 | C19 | 1.382871 |
| C16 | H32 | 1.081307 |
| C17 | H34 | 1.092261 |
| C17 | H35 | 1.091038 |
| C17 | H33 | 1.090951 |
| C18 | C21 | 1.381776 |
| C18 | H36 | 1.081078 |
| C19 | C21 | 1.384073 |
| C19 | H37 | 1.080876 |
| C20 | H38 | 1.079167 |
| C22 | H39 | 1.078791 |
Solvation input
| CPCM Dielectric | -0.02598649Eh |
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 | -1817.04029641 | Eh |
| Nuclear Repulsion | 2234.42425657 | Eh |
| Electronic Energy | -4051.46455298 | Eh |
| One Electron Energy | -6934.66477187 | Eh |
| Two Electron Energy | 2883.20021889 | Eh |
| Potential Energy | -3628.95320809 | Eh |
| Kinetic Energy | 1811.91291168 | Eh |
| Virial Ratio | 2.00282982 | |
| Dispersion correction | -0.023669214 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.36779 | 23.92073 | 0.55295 |
| y | -15.29710 | 14.46055 | -0.83655 |
| z | 17.79854 | -15.43596 | 2.36258 |
| μ [Debye] | 6.52373 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04029641 | Eh |
| CPCM Dielectric | -0.02598649 | Eh |
| Nuclear Repulsion | 2234.42425657 | Eh |
| Dispersion correction | -0.023669214 | Eh |
Report data
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