GENERAL INFO

Title: saflufenacil_CONF73_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365242
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: -2511.51544693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4860 5.7887 5.0868 8.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6674 -209.5141 -208.7954 23.9836 14.8279 -12.3030

JOB |

Energies

Energy Value Units
SCF Done: -2511.51544693 Eh
Zero-point correction 0.345860 Eh
Thermal correction to Energy 0.377332 Eh
Thermal correction to Enthalpy 0.378276 Eh
Thermal correction to Gibbs Free Energy 0.279974 Eh
Sum of electronic and zero-point Energies -2511.169587 Eh
Sum of electronic and thermal Energies -2511.138115 Eh
Sum of electronic and thermal Enthalpies -2511.137171 Eh
Sum of electronic and thermal Free Energies -2511.235473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4860 5.7887 5.0868 8.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6674 -209.5141 -208.7954 23.9836 14.8279 -12.3029

JOB |

Energies

Energy Value Units
SCF Done: -2511.51544693 Eh

Energy Value Units
HF -2511.5154469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4860 5.7887 5.0868 8.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6674 -209.5141 -208.7954 23.9836 14.8279 -12.3029

JOB |

Energies

Energy Value Units
SCF Done: -2511.51544693 Eh

Energy Value Units
HF -2511.5154469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4860 5.7887 5.0868 8.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6674 -209.5141 -208.7954 23.9836 14.8279 -12.3029

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2511.68730520 Eh

Energy Value Units
HF -2511.6873052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6111 5.7167 4.9422 8.3754

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1054 -207.8682 -207.6297 23.4959 13.9801 -12.2522

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