GENERAL INFO

Title: flufenoxystrobin_CONF126_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233771
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: -1794.72859288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6932 0.9544 0.1439 3.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8024 -164.4870 -146.7992 -7.2573 6.4476 -15.6865

JOB |

Energies

Energy Value Units
SCF Done: -1794.72859288 Eh
Zero-point correction 0.316357 Eh
Thermal correction to Energy 0.341777 Eh
Thermal correction to Enthalpy 0.342721 Eh
Thermal correction to Gibbs Free Energy 0.258342 Eh
Sum of electronic and zero-point Energies -1794.412236 Eh
Sum of electronic and thermal Energies -1794.386816 Eh
Sum of electronic and thermal Enthalpies -1794.385872 Eh
Sum of electronic and thermal Free Energies -1794.470251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6932 0.9544 0.1439 3.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8024 -164.4870 -146.7992 -7.2573 6.4476 -15.6865

JOB |

Energies

Energy Value Units
SCF Done: -1794.72859288 Eh

Energy Value Units
HF -1794.7285929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6932 0.9544 0.1439 3.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8024 -164.4870 -146.7992 -7.2573 6.4476 -15.6865

JOB |

Energies

Energy Value Units
SCF Done: -1794.72859288 Eh

Energy Value Units
HF -1794.7285929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6932 0.9544 0.1439 3.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8024 -164.4870 -146.7992 -7.2573 6.4476 -15.6865

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1794.82414733 Eh

Energy Value Units
HF -1794.8241473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7094 0.7838 0.0982 3.7926

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8105 -164.4107 -146.3903 -7.2533 6.2723 -15.3671

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