GENERAL INFO

Title: tiafenacil_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286305
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H18ClF4N3O5S
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: -2533.68441788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5238 0.2901 -0.3427 2.5634

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9547 -196.0415 -209.1067 1.1327 -9.7008 -4.8883

JOB |

Energies

Energy Value Units
SCF Done: -2533.68441788 Eh
Zero-point correction 0.364810 Eh
Thermal correction to Energy 0.397225 Eh
Thermal correction to Enthalpy 0.398169 Eh
Thermal correction to Gibbs Free Energy 0.297995 Eh
Sum of electronic and zero-point Energies -2533.319608 Eh
Sum of electronic and thermal Energies -2533.287193 Eh
Sum of electronic and thermal Enthalpies -2533.286249 Eh
Sum of electronic and thermal Free Energies -2533.386423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5238 0.2901 -0.3427 2.5634

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9548 -196.0415 -209.1067 1.1327 -9.7008 -4.8883

JOB |

Energies

Energy Value Units
SCF Done: -2533.68441788 Eh

Energy Value Units
HF -2533.6844179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5238 0.2901 -0.3427 2.5634

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9547 -196.0415 -209.1067 1.1327 -9.7008 -4.8883

JOB |

Energies

Energy Value Units
SCF Done: -2533.68441788 Eh

Energy Value Units
HF -2533.6844179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5238 0.2901 -0.3427 2.5634

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9547 -196.0415 -209.1067 1.1327 -9.7008 -4.8883

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2533.80859341 Eh

Energy Value Units
HF -2533.8085934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7285 0.2451 -0.3249 2.7586

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4736 -195.1847 -208.2649 0.8225 -9.5769 -4.7053

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