GENERAL INFO

Title: saflufenacil_CONF134_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286335
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: -2511.51529577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4464 1.6825 8.1313 8.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9739 -216.1615 -216.7795 18.5331 9.7958 -0.6921

JOB |

Energies

Energy Value Units
SCF Done: -2511.51529577 Eh
Zero-point correction 0.345916 Eh
Thermal correction to Energy 0.377399 Eh
Thermal correction to Enthalpy 0.378343 Eh
Thermal correction to Gibbs Free Energy 0.279789 Eh
Sum of electronic and zero-point Energies -2511.169379 Eh
Sum of electronic and thermal Energies -2511.137897 Eh
Sum of electronic and thermal Enthalpies -2511.136953 Eh
Sum of electronic and thermal Free Energies -2511.235507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4464 1.6825 8.1313 8.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9740 -216.1615 -216.7795 18.5331 9.7958 -0.6921

JOB |

Energies

Energy Value Units
SCF Done: -2511.51529577 Eh

Energy Value Units
HF -2511.5152958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4464 1.6825 8.1313 8.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9740 -216.1615 -216.7795 18.5331 9.7958 -0.6921

JOB |

Energies

Energy Value Units
SCF Done: -2511.51529577 Eh

Energy Value Units
HF -2511.5152958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4464 1.6825 8.1313 8.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9740 -216.1615 -216.7795 18.5331 9.7958 -0.6921

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2511.68686772 Eh

Energy Value Units
HF -2511.6868677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6600 1.5095 8.0861 8.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4625 -214.2791 -215.4689 17.8300 9.4675 -0.7182

Report data Creative Commons License
This HTML file Creative Commons License