GENERAL INFO

Title: difenoconazole_RS_CONF36_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432500
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H17Cl2N3O3
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: 0 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: -2044.97465956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5147 4.6634 -2.0980 6.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2799 -177.2863 -175.0056 -10.9972 -0.9677 -10.5833

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Energies

Energy Value Units
SCF Done: -2044.97465956 Eh
Zero-point correction 0.333615 Eh
Thermal correction to Energy 0.357131 Eh
Thermal correction to Enthalpy 0.358075 Eh
Thermal correction to Gibbs Free Energy 0.276052 Eh
Sum of electronic and zero-point Energies -2044.641045 Eh
Sum of electronic and thermal Energies -2044.617529 Eh
Sum of electronic and thermal Enthalpies -2044.616584 Eh
Sum of electronic and thermal Free Energies -2044.698608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5147 4.6634 -2.0980 6.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2799 -177.2863 -175.0056 -10.9972 -0.9677 -10.5833

JOB |

Energies

Energy Value Units
SCF Done: -2044.97465956 Eh

Energy Value Units
HF -2044.9746596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5147 4.6634 -2.0980 6.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2799 -177.2863 -175.0056 -10.9972 -0.9677 -10.5833

JOB |

Energies

Energy Value Units
SCF Done: -2044.97465956 Eh

Energy Value Units
HF -2044.9746596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5147 4.6634 -2.0980 6.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2799 -177.2863 -175.0056 -10.9972 -0.9677 -10.5833

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2045.06337851 Eh

Energy Value Units
HF -2045.0633785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4964 4.5818 -2.1324 6.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7952 -176.8171 -174.3005 -10.5103 -1.4981 -10.3346

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