GENERAL INFO

Title: flufenoxystrobin_CONF130_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424212
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: -1794.72859812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7295 0.9957 0.2067 3.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2485 -164.1705 -146.7988 -7.1105 6.5786 -15.8438

JOB |

Energies

Energy Value Units
SCF Done: -1794.72859812 Eh
Zero-point correction 0.316419 Eh
Thermal correction to Energy 0.341824 Eh
Thermal correction to Enthalpy 0.342768 Eh
Thermal correction to Gibbs Free Energy 0.258498 Eh
Sum of electronic and zero-point Energies -1794.412179 Eh
Sum of electronic and thermal Energies -1794.386774 Eh
Sum of electronic and thermal Enthalpies -1794.385830 Eh
Sum of electronic and thermal Free Energies -1794.470100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7295 0.9957 0.2067 3.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2485 -164.1705 -146.7988 -7.1105 6.5786 -15.8438

JOB |

Energies

Energy Value Units
SCF Done: -1794.72859812 Eh

Energy Value Units
HF -1794.7285981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7295 0.9957 0.2067 3.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2485 -164.1705 -146.7988 -7.1105 6.5786 -15.8438

JOB |

Energies

Energy Value Units
SCF Done: -1794.72859812 Eh

Energy Value Units
HF -1794.7285981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7295 0.9957 0.2067 3.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2485 -164.1705 -146.7988 -7.1105 6.5786 -15.8438

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1794.82416421 Eh

Energy Value Units
HF -1794.8241642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7448 0.8237 0.1588 3.8377

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2456 -164.0971 -146.3909 -7.1167 6.4015 -15.5257

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