GENERAL INFO

Title: flufenoxystrobin_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424213
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1794.73015391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8169 -1.7357 -3.8082 7.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8708 -148.7107 -159.9060 7.7965 -8.4932 -0.6770

JOB |

Energies

Energy Value Units
SCF Done: -1794.73015391 Eh
Zero-point correction 0.316552 Eh
Thermal correction to Energy 0.341753 Eh
Thermal correction to Enthalpy 0.342697 Eh
Thermal correction to Gibbs Free Energy 0.259875 Eh
Sum of electronic and zero-point Energies -1794.413602 Eh
Sum of electronic and thermal Energies -1794.388401 Eh
Sum of electronic and thermal Enthalpies -1794.387457 Eh
Sum of electronic and thermal Free Energies -1794.470279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8169 -1.7357 -3.8082 7.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8708 -148.7107 -159.9060 7.7965 -8.4932 -0.6770

JOB |

Energies

Energy Value Units
SCF Done: -1794.73015391 Eh

Energy Value Units
HF -1794.7301539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8169 -1.7357 -3.8082 7.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8708 -148.7107 -159.9060 7.7965 -8.4932 -0.6770

JOB |

Energies

Energy Value Units
SCF Done: -1794.73015391 Eh

Energy Value Units
HF -1794.7301539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8169 -1.7357 -3.8082 7.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8708 -148.7107 -159.9060 7.7965 -8.4932 -0.6770

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1794.82585560 Eh

Energy Value Units
HF -1794.8258556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7979 -1.7629 -3.8672 7.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7647 -148.7725 -159.7148 7.8096 -8.2372 -1.0291

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