GENERAL INFO

Title: difenoconazole_RS_CONF74_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432491
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H17Cl2N3O3
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - 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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2044.96842645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9240 5.7709 -1.6466 6.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4712 -171.5460 -164.0326 16.0791 2.3181 6.9197

JOB |

Energies

Energy Value Units
SCF Done: -2044.96842645 Eh
Zero-point correction 0.333989 Eh
Thermal correction to Energy 0.357287 Eh
Thermal correction to Enthalpy 0.358231 Eh
Thermal correction to Gibbs Free Energy 0.277624 Eh
Sum of electronic and zero-point Energies -2044.634437 Eh
Sum of electronic and thermal Energies -2044.611139 Eh
Sum of electronic and thermal Enthalpies -2044.610195 Eh
Sum of electronic and thermal Free Energies -2044.690802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9240 5.7709 -1.6466 6.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4712 -171.5460 -164.0326 16.0791 2.3182 6.9197

JOB |

Energies

Energy Value Units
SCF Done: -2044.96842645 Eh

Energy Value Units
HF -2044.9684265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9240 5.7709 -1.6466 6.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4711 -171.5460 -164.0326 16.0791 2.3181 6.9197

JOB |

Energies

Energy Value Units
SCF Done: -2044.96842645 Eh

Energy Value Units
HF -2044.9684265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9240 5.7709 -1.6466 6.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4711 -171.5460 -164.0326 16.0791 2.3181 6.9197

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2045.05663595 Eh

Energy Value Units
HF -2045.0566359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9589 5.7949 -1.6719 6.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7279 -171.0682 -163.5761 15.2130 2.1573 6.6645

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