GENERAL INFO

Title: diniconazole_E_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466077
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C15H18Cl2N3O
Calculation type: Single point Structure
Method(s): - Grimme-D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1742.45873875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.1329 -3.3582 -0.0980 17.4592

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1096 -116.2265 -127.7138 29.2861 0.5883 3.9697

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