GENERAL INFO

Title: difenoconazole_RR_CONF90_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432507
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: -2044.96725715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1810 6.1113 -1.2069 6.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1003 -170.9667 -162.8238 17.4533 3.1186 9.2983

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Energies

Energy Value Units
SCF Done: -2044.96725715 Eh
Zero-point correction 0.333732 Eh
Thermal correction to Energy 0.357171 Eh
Thermal correction to Enthalpy 0.358115 Eh
Thermal correction to Gibbs Free Energy 0.275935 Eh
Sum of electronic and zero-point Energies -2044.633525 Eh
Sum of electronic and thermal Energies -2044.610086 Eh
Sum of electronic and thermal Enthalpies -2044.609142 Eh
Sum of electronic and thermal Free Energies -2044.691322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1810 6.1113 -1.2069 6.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1003 -170.9667 -162.8238 17.4533 3.1186 9.2983

JOB |

Energies

Energy Value Units
SCF Done: -2044.96725715 Eh

Energy Value Units
HF -2044.9672572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1810 6.1113 -1.2069 6.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1003 -170.9667 -162.8238 17.4533 3.1186 9.2983

JOB |

Energies

Energy Value Units
SCF Done: -2044.96725715 Eh

Energy Value Units
HF -2044.9672572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1810 6.1113 -1.2069 6.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1003 -170.9667 -162.8238 17.4533 3.1186 9.2983

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2045.05534220 Eh

Energy Value Units
HF -2045.0553422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1529 6.1141 -1.2733 6.6059

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.8164 -170.5719 -162.4161 16.5902 3.0012 8.9669

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