GENERAL INFO

Title: saflufenacil_CONF70_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365243
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H17ClF4N4O5S
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: -2511.51539112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1533 2.5849 -4.0536 5.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0212 -218.3897 -215.3926 14.3958 -28.0703 -3.1957

JOB |

Energies

Energy Value Units
SCF Done: -2511.51539112 Eh
Zero-point correction 0.345908 Eh
Thermal correction to Energy 0.377427 Eh
Thermal correction to Enthalpy 0.378371 Eh
Thermal correction to Gibbs Free Energy 0.279828 Eh
Sum of electronic and zero-point Energies -2511.169483 Eh
Sum of electronic and thermal Energies -2511.137964 Eh
Sum of electronic and thermal Enthalpies -2511.137020 Eh
Sum of electronic and thermal Free Energies -2511.235563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1533 2.5849 -4.0536 5.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0212 -218.3897 -215.3926 14.3958 -28.0703 -3.1957

JOB |

Energies

Energy Value Units
SCF Done: -2511.51539112 Eh

Energy Value Units
HF -2511.5153911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1533 2.5849 -4.0536 5.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0212 -218.3897 -215.3926 14.3958 -28.0703 -3.1957

JOB |

Energies

Energy Value Units
SCF Done: -2511.51539112 Eh

Energy Value Units
HF -2511.5153911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1533 2.5849 -4.0536 5.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0212 -218.3897 -215.3926 14.3958 -28.0703 -3.1957

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2511.68700882 Eh

Energy Value Units
HF -2511.6870088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3671 2.4149 -3.9909 5.7530

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5343 -216.6008 -214.0049 13.6878 -27.6627 -3.3005

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