GENERAL INFO

Title: flufenoxystrobin_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424216
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H16ClF3O4
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: -1794.73765474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6558 -1.7878 -3.7225 7.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2359 -149.5020 -159.9662 7.9079 -8.2373 -1.6394

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Energies

Energy Value Units
SCF Done: -1794.73765474 Eh
Zero-point correction 0.316738 Eh
Thermal correction to Energy 0.341991 Eh
Thermal correction to Enthalpy 0.342936 Eh
Thermal correction to Gibbs Free Energy 0.259617 Eh
Sum of electronic and zero-point Energies -1794.420917 Eh
Sum of electronic and thermal Energies -1794.395663 Eh
Sum of electronic and thermal Enthalpies -1794.394719 Eh
Sum of electronic and thermal Free Energies -1794.478038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6558 -1.7878 -3.7225 7.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2359 -149.5020 -159.9662 7.9079 -8.2373 -1.6394

JOB |

Energies

Energy Value Units
SCF Done: -1794.73765474 Eh

Energy Value Units
HF -1794.7376547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6558 -1.7878 -3.7225 7.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2359 -149.5020 -159.9662 7.9079 -8.2373 -1.6394

JOB |

Energies

Energy Value Units
SCF Done: -1794.73765474 Eh

Energy Value Units
HF -1794.7376547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6558 -1.7878 -3.7225 7.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2359 -149.5020 -159.9662 7.9079 -8.2373 -1.6394

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1794.83388678 Eh

Energy Value Units
HF -1794.8338868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6035 -1.7970 -3.7598 6.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9811 -149.6081 -159.7789 7.8072 -8.0459 -1.9484

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