GENERAL INFO

Title: difenoconazole_RS_CONF81_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432497
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: -2044.97484176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4037 -0.6504 2.5029 5.1068

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1880 -171.7113 -161.9157 2.9845 -11.2929 -10.8046

JOB |

Energies

Energy Value Units
SCF Done: -2044.97484176 Eh
Zero-point correction 0.333903 Eh
Thermal correction to Energy 0.357144 Eh
Thermal correction to Enthalpy 0.358088 Eh
Thermal correction to Gibbs Free Energy 0.277712 Eh
Sum of electronic and zero-point Energies -2044.640938 Eh
Sum of electronic and thermal Energies -2044.617698 Eh
Sum of electronic and thermal Enthalpies -2044.616754 Eh
Sum of electronic and thermal Free Energies -2044.697130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4037 -0.6504 2.5029 5.1068

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1880 -171.7113 -161.9157 2.9845 -11.2929 -10.8046

JOB |

Energies

Energy Value Units
SCF Done: -2044.97484176 Eh

Energy Value Units
HF -2044.9748418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4037 -0.6504 2.5029 5.1068

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1880 -171.7113 -161.9157 2.9845 -11.2929 -10.8046

JOB |

Energies

Energy Value Units
SCF Done: -2044.97484176 Eh

Energy Value Units
HF -2044.9748418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4037 -0.6504 2.5029 5.1068

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1880 -171.7113 -161.9157 2.9845 -11.2929 -10.8046

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2045.06341282 Eh

Energy Value Units
HF -2045.0634128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3360 -0.5068 2.4206 4.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5093 -171.2322 -161.7229 3.2936 -11.0080 -10.4599

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