GENERAL INFO

Title: epyrifenacil_CONF28_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365421
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2285.68771372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0124 2.7007 6.2988 7.4862

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1891 -212.9092 -209.6538 10.0489 -2.1133 18.1115

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Energies

Energy Value Units
SCF Done: -2285.68771372 Eh
Zero-point correction 0.357285 Eh
Thermal correction to Energy 0.388714 Eh
Thermal correction to Enthalpy 0.389658 Eh
Thermal correction to Gibbs Free Energy 0.291875 Eh
Sum of electronic and zero-point Energies -2285.330429 Eh
Sum of electronic and thermal Energies -2285.299000 Eh
Sum of electronic and thermal Enthalpies -2285.298055 Eh
Sum of electronic and thermal Free Energies -2285.395839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0124 2.7007 6.2988 7.4862

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1891 -212.9092 -209.6538 10.0489 -2.1133 18.1115

JOB |

Energies

Energy Value Units
SCF Done: -2285.68771372 Eh

Energy Value Units
HF -2285.6877137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0124 2.7007 6.2988 7.4862

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1891 -212.9092 -209.6538 10.0489 -2.1133 18.1115

JOB |

Energies

Energy Value Units
SCF Done: -2285.68771372 Eh

Energy Value Units
HF -2285.6877137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0124 2.7007 6.2988 7.4862

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1891 -212.9092 -209.6538 10.0489 -2.1133 18.1115

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2285.81906805 Eh

Energy Value Units
HF -2285.819068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0645 2.5030 6.2220 7.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5208 -212.3567 -209.1620 9.8668 -2.3574 17.9073

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