GENERAL INFO

Title: difenoconazole_RS_CONF100_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432495
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2044.96834340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7211 -3.7572 1.9166 5.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.8400 -179.2206 -158.4848 8.5418 -8.3197 -6.2262

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Energies

Energy Value Units
SCF Done: -2044.96834340 Eh
Zero-point correction 0.334019 Eh
Thermal correction to Energy 0.357294 Eh
Thermal correction to Enthalpy 0.358238 Eh
Thermal correction to Gibbs Free Energy 0.277638 Eh
Sum of electronic and zero-point Energies -2044.634325 Eh
Sum of electronic and thermal Energies -2044.611049 Eh
Sum of electronic and thermal Enthalpies -2044.610105 Eh
Sum of electronic and thermal Free Energies -2044.690706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7211 -3.7572 1.9166 5.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.8400 -179.2206 -158.4848 8.5418 -8.3197 -6.2262

JOB |

Energies

Energy Value Units
SCF Done: -2044.96834340 Eh

Energy Value Units
HF -2044.9683434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7211 -3.7572 1.9166 5.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.8400 -179.2206 -158.4848 8.5418 -8.3196 -6.2262

JOB |

Energies

Energy Value Units
SCF Done: -2044.96834340 Eh

Energy Value Units
HF -2044.9683434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7211 -3.7572 1.9166 5.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.8400 -179.2206 -158.4848 8.5418 -8.3196 -6.2262

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2045.05652847 Eh

Energy Value Units
HF -2045.0565285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7089 -3.5774 1.8942 5.4901

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.8578 -178.5187 -158.3161 8.8377 -7.8786 -5.8817

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