GENERAL INFO

Title: difenoconazole_RR_CONF75_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432513
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

JOB |

Energies

Energy Value Units
SCF Done: -2044.97491704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6991 3.4137 1.2561 4.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.4908 -170.5668 -164.8684 14.3126 10.4832 10.3068

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Energies

Energy Value Units
SCF Done: -2044.97491704 Eh
Zero-point correction 0.333595 Eh
Thermal correction to Energy 0.357037 Eh
Thermal correction to Enthalpy 0.357982 Eh
Thermal correction to Gibbs Free Energy 0.276639 Eh
Sum of electronic and zero-point Energies -2044.641322 Eh
Sum of electronic and thermal Energies -2044.617880 Eh
Sum of electronic and thermal Enthalpies -2044.616935 Eh
Sum of electronic and thermal Free Energies -2044.698278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6991 3.4137 1.2561 4.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.4908 -170.5668 -164.8684 14.3126 10.4832 10.3068

JOB |

Energies

Energy Value Units
SCF Done: -2044.97491704 Eh

Energy Value Units
HF -2044.974917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6990 3.4137 1.2561 4.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.4907 -170.5668 -164.8685 14.3126 10.4832 10.3068

JOB |

Energies

Energy Value Units
SCF Done: -2044.97491704 Eh

Energy Value Units
HF -2044.974917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6991 3.4137 1.2561 4.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.4908 -170.5668 -164.8684 14.3126 10.4832 10.3068

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2045.06353238 Eh

Energy Value Units
HF -2045.0635324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6978 3.4344 1.1540 4.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.2112 -170.0446 -164.4898 13.4612 10.4322 9.8439

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