GENERAL INFO

Title: epyrifenacil_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365424
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: -2285.68874619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8759 6.2187 -1.2629 8.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8671 -201.8459 -207.2013 -0.1794 -16.1085 9.1555

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Energies

Energy Value Units
SCF Done: -2285.68874619 Eh
Zero-point correction 0.357213 Eh
Thermal correction to Energy 0.388553 Eh
Thermal correction to Enthalpy 0.389497 Eh
Thermal correction to Gibbs Free Energy 0.292798 Eh
Sum of electronic and zero-point Energies -2285.331533 Eh
Sum of electronic and thermal Energies -2285.300194 Eh
Sum of electronic and thermal Enthalpies -2285.299249 Eh
Sum of electronic and thermal Free Energies -2285.395948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8759 6.2187 -1.2629 8.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8671 -201.8459 -207.2013 -0.1794 -16.1085 9.1555

JOB |

Energies

Energy Value Units
SCF Done: -2285.68874619 Eh

Energy Value Units
HF -2285.6887462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8759 6.2187 -1.2629 8.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8671 -201.8459 -207.2013 -0.1794 -16.1085 9.1555

JOB |

Energies

Energy Value Units
SCF Done: -2285.68874619 Eh

Energy Value Units
HF -2285.6887462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8759 6.2187 -1.2629 8.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8671 -201.8459 -207.2013 -0.1794 -16.1085 9.1555

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2285.82026171 Eh

Energy Value Units
HF -2285.8202617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9418 6.0910 -1.4090 7.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5665 -201.1472 -206.5107 -0.1038 -15.6943 8.7057

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