GENERAL INFO

Title: difenoconazole_RR_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465041
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: -2045.41718876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.2610 -5.0054 2.0936 25.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.4747 -145.8928 -157.9353 -43.6337 15.8156 7.1033

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Energies

Energy Value Units
SCF Done: -2045.41718876 Eh
Zero-point correction 0.347263 Eh
Thermal correction to Energy 0.370734 Eh
Thermal correction to Enthalpy 0.371678 Eh
Thermal correction to Gibbs Free Energy 0.290757 Eh
Sum of electronic and zero-point Energies -2045.069926 Eh
Sum of electronic and thermal Energies -2045.046455 Eh
Sum of electronic and thermal Enthalpies -2045.045511 Eh
Sum of electronic and thermal Free Energies -2045.126432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.2610 -5.0054 2.0936 25.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.4747 -145.8928 -157.9353 -43.6337 15.8156 7.1033

JOB |

Energies

Energy Value Units
SCF Done: -2045.41718876 Eh

Energy Value Units
HF -2045.4171888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.2610 -5.0054 2.0936 25.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.4747 -145.8928 -157.9353 -43.6337 15.8156 7.1033

JOB |

Energies

Energy Value Units
SCF Done: -2045.41718876 Eh

Energy Value Units
HF -2045.4171888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.2610 -5.0054 2.0936 25.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.4747 -145.8928 -157.9353 -43.6337 15.8156 7.1033

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2045.50736415 Eh

Energy Value Units
HF -2045.5073642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.2288 -4.9525 1.9397 25.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.3986 -145.4910 -157.4874 -44.1425 15.5159 6.7302

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