GENERAL INFO

Title: flufenoxystrobin_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233768
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: -1794.73015871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9397 -1.1897 1.8341 2.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4107 -143.3909 -147.1697 3.0603 0.3555 12.1669

JOB |

Energies

Energy Value Units
SCF Done: -1794.73015871 Eh
Zero-point correction 0.316275 Eh
Thermal correction to Energy 0.341648 Eh
Thermal correction to Enthalpy 0.342592 Eh
Thermal correction to Gibbs Free Energy 0.259132 Eh
Sum of electronic and zero-point Energies -1794.413883 Eh
Sum of electronic and thermal Energies -1794.388511 Eh
Sum of electronic and thermal Enthalpies -1794.387567 Eh
Sum of electronic and thermal Free Energies -1794.471027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9397 -1.1897 1.8341 2.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4107 -143.3910 -147.1697 3.0603 0.3555 12.1669

JOB |

Energies

Energy Value Units
SCF Done: -1794.73015871 Eh

Energy Value Units
HF -1794.7301587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9397 -1.1897 1.8341 2.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4107 -143.3910 -147.1697 3.0603 0.3555 12.1669

JOB |

Energies

Energy Value Units
SCF Done: -1794.73015871 Eh

Energy Value Units
HF -1794.7301587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9397 -1.1897 1.8341 2.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4107 -143.3910 -147.1697 3.0603 0.3555 12.1669

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1794.82586044 Eh

Energy Value Units
HF -1794.8258604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0494 -1.1953 1.8593 2.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6444 -143.5499 -146.7707 3.0871 0.1799 11.8432

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