GENERAL INFO

Title: tiafenacil_CONF72_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365213
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: -2533.68488720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3545 -0.8200 -6.6372 7.0901

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8680 -220.0987 -203.1009 12.1324 11.0291 -0.9235

JOB |

Energies

Energy Value Units
SCF Done: -2533.68488720 Eh
Zero-point correction 0.365304 Eh
Thermal correction to Energy 0.397419 Eh
Thermal correction to Enthalpy 0.398363 Eh
Thermal correction to Gibbs Free Energy 0.300334 Eh
Sum of electronic and zero-point Energies -2533.319583 Eh
Sum of electronic and thermal Energies -2533.287468 Eh
Sum of electronic and thermal Enthalpies -2533.286524 Eh
Sum of electronic and thermal Free Energies -2533.384553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3545 -0.8200 -6.6372 7.0901

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8680 -220.0987 -203.1009 12.1324 11.0291 -0.9235

JOB |

Energies

Energy Value Units
SCF Done: -2533.68488720 Eh

Energy Value Units
HF -2533.6848872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3545 -0.8200 -6.6372 7.0901

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8680 -220.0987 -203.1009 12.1324 11.0291 -0.9235

JOB |

Energies

Energy Value Units
SCF Done: -2533.68488720 Eh

Energy Value Units
HF -2533.6848872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3545 -0.8200 -6.6372 7.0901

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8680 -220.0987 -203.1009 12.1324 11.0291 -0.9235

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2533.80843859 Eh

Energy Value Units
HF -2533.8084386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4736 -0.8684 -6.6161 7.1166

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.6543 -218.7299 -202.5048 11.7420 10.6888 -0.9252

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