GENERAL INFO

Title: saflufenacil_CONF195_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467268
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C17H16ClF4N4O5S
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: -1 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: -2511.05937693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.3195 -0.0062 13.0735 23.3272

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.0272 -239.0315 -230.8432 -2.0739 -58.7837 -0.9323

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Energies

Energy Value Units
SCF Done: -2511.05937693 Eh
Zero-point correction 0.332981 Eh
Thermal correction to Energy 0.363863 Eh
Thermal correction to Enthalpy 0.364807 Eh
Thermal correction to Gibbs Free Energy 0.269559 Eh
Sum of electronic and zero-point Energies -2510.726396 Eh
Sum of electronic and thermal Energies -2510.695514 Eh
Sum of electronic and thermal Enthalpies -2510.694569 Eh
Sum of electronic and thermal Free Energies -2510.789818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.3195 -0.0061 13.0735 23.3272

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.0272 -239.0315 -230.8432 -2.0739 -58.7837 -0.9323

JOB |

Energies

Energy Value Units
SCF Done: -2511.05937693 Eh

Energy Value Units
HF -2511.0593769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.3195 -0.0061 13.0735 23.3272

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.0272 -239.0315 -230.8432 -2.0739 -58.7837 -0.9323

JOB |

Energies

Energy Value Units
SCF Done: -2511.05937693 Eh

Energy Value Units
HF -2511.0593769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.3195 -0.0061 13.0735 23.3272

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.0272 -239.0315 -230.8432 -2.0739 -58.7837 -0.9323

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2511.22752758 Eh

Energy Value Units
HF -2511.2275276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.4315 0.0545 12.8538 23.2982

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.8166 -237.8710 -229.4296 -2.1966 -57.6927 -1.4636

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