GENERAL INFO

Title: epyrifenacil_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365418
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H16ClF4N3O6
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: -2285.68304972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7190 5.5561 -1.8126 8.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7644 -198.6103 -209.7339 -3.2387 -16.6989 9.0140

JOB |

Energies

Energy Value Units
SCF Done: -2285.68304972 Eh
Zero-point correction 0.357211 Eh
Thermal correction to Energy 0.388466 Eh
Thermal correction to Enthalpy 0.389410 Eh
Thermal correction to Gibbs Free Energy 0.292265 Eh
Sum of electronic and zero-point Energies -2285.325838 Eh
Sum of electronic and thermal Energies -2285.294584 Eh
Sum of electronic and thermal Enthalpies -2285.293639 Eh
Sum of electronic and thermal Free Energies -2285.390784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7190 5.5561 -1.8126 8.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7644 -198.6103 -209.7339 -3.2387 -16.6989 9.0140

JOB |

Energies

Energy Value Units
SCF Done: -2285.68304972 Eh

Energy Value Units
HF -2285.6830497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7190 5.5561 -1.8126 8.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7644 -198.6103 -209.7339 -3.2387 -16.6989 9.0140

JOB |

Energies

Energy Value Units
SCF Done: -2285.68304972 Eh

Energy Value Units
HF -2285.6830497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7190 5.5561 -1.8126 8.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7644 -198.6103 -209.7339 -3.2387 -16.6989 9.0140

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2285.81402857 Eh

Energy Value Units
HF -2285.8140286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7849 5.4073 -1.9750 8.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3434 -197.9013 -209.0373 -3.1889 -16.3314 8.4966

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