GENERAL INFO

Title: triticonazole_Z_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465149
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C17H21ClN3O
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: -1360.28577795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6515 5.4772 0.5515 13.7972

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1087 -106.9370 -121.8226 10.7393 -3.4851 13.4073

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