GENERAL INFO

Title: difenoconazole_RR_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465040
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: -2045.41679701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.3030 -4.2775 0.1423 25.6624

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.5636 -158.0671 -149.6922 42.0514 0.2358 5.6778

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Energies

Energy Value Units
SCF Done: -2045.41679701 Eh
Zero-point correction 0.347079 Eh
Thermal correction to Energy 0.370726 Eh
Thermal correction to Enthalpy 0.371671 Eh
Thermal correction to Gibbs Free Energy 0.287759 Eh
Sum of electronic and zero-point Energies -2045.069718 Eh
Sum of electronic and thermal Energies -2045.046071 Eh
Sum of electronic and thermal Enthalpies -2045.045126 Eh
Sum of electronic and thermal Free Energies -2045.129038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.3030 -4.2775 0.1423 25.6624

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.5636 -158.0671 -149.6922 42.0514 0.2358 5.6778

JOB |

Energies

Energy Value Units
SCF Done: -2045.41679701 Eh

Energy Value Units
HF -2045.416797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.3030 -4.2775 0.1423 25.6624

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.5636 -158.0671 -149.6922 42.0514 0.2358 5.6778

JOB |

Energies

Energy Value Units
SCF Done: -2045.41679701 Eh

Energy Value Units
HF -2045.416797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.3030 -4.2775 0.1423 25.6624

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.5636 -158.0671 -149.6922 42.0514 0.2358 5.6778

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2045.50712039 Eh

Energy Value Units
HF -2045.5071204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.3119 -4.1681 0.0074 25.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.3980 -157.3612 -149.5759 42.3029 0.6781 5.4175

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