GENERAL INFO

Title: difenoconazole_RR_CONF94_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466072
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C19H18Cl2N3O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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

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Energies

Energy Value Units
SCF Done: -2045.41679934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.3898 9.3470 -5.0332 25.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6929 -159.2904 -143.7719 48.6953 -32.3625 -0.7911

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Energies

Energy Value Units
SCF Done: -2045.41679934 Eh
Zero-point correction 0.347601 Eh
Thermal correction to Energy 0.370958 Eh
Thermal correction to Enthalpy 0.371903 Eh
Thermal correction to Gibbs Free Energy 0.291714 Eh
Sum of electronic and zero-point Energies -2045.069199 Eh
Sum of electronic and thermal Energies -2045.045841 Eh
Sum of electronic and thermal Enthalpies -2045.044897 Eh
Sum of electronic and thermal Free Energies -2045.125085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.3898 9.3470 -5.0332 25.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6929 -159.2904 -143.7719 48.6953 -32.3625 -0.7911

JOB |

Energies

Energy Value Units
SCF Done: -2045.41679934 Eh

Energy Value Units
HF -2045.4167993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.3898 9.3470 -5.0332 25.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6929 -159.2904 -143.7719 48.6953 -32.3625 -0.7911

JOB |

Energies

Energy Value Units
SCF Done: -2045.41679934 Eh

Energy Value Units
HF -2045.4167993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.3898 9.3470 -5.0332 25.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6929 -159.2904 -143.7719 48.6953 -32.3625 -0.7911

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -2045.50697780 Eh

Energy Value Units
HF -2045.5069778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.4032 9.1278 -5.0531 25.6234

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3782 -158.7024 -143.6034 48.7123 -32.5596 -1.0609

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