GENERAL INFO

Title: difenoconazole_RR_CONF101_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432510
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: -2044.96763669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7176 -2.1904 3.3563 5.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.1422 -179.4558 -157.8109 -1.5017 11.7054 3.6987

JOB |

Energies

Energy Value Units
SCF Done: -2044.96763669 Eh
Zero-point correction 0.333588 Eh
Thermal correction to Energy 0.357031 Eh
Thermal correction to Enthalpy 0.357975 Eh
Thermal correction to Gibbs Free Energy 0.276458 Eh
Sum of electronic and zero-point Energies -2044.634049 Eh
Sum of electronic and thermal Energies -2044.610606 Eh
Sum of electronic and thermal Enthalpies -2044.609661 Eh
Sum of electronic and thermal Free Energies -2044.691179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7176 -2.1904 3.3563 5.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.1422 -179.4558 -157.8109 -1.5017 11.7054 3.6987

JOB |

Energies

Energy Value Units
SCF Done: -2044.96763669 Eh

Energy Value Units
HF -2044.9676367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7176 -2.1904 3.3563 5.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.1422 -179.4558 -157.8109 -1.5017 11.7054 3.6987

JOB |

Energies

Energy Value Units
SCF Done: -2044.96763669 Eh

Energy Value Units
HF -2044.9676367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7176 -2.1904 3.3563 5.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.1422 -179.4558 -157.8109 -1.5017 11.7054 3.6987

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2045.05577137 Eh

Energy Value Units
HF -2045.0557714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6899 -2.0502 3.2575 5.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.1043 -178.6046 -157.8221 -1.9887 11.4515 3.7157

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