GENERAL INFO

Title: saflufenacil_CONF80_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286331
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: -2511.51538874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0660 0.0417 8.0316 8.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6255 -216.3004 -215.3582 22.2828 11.9624 1.3715

JOB |

Energies

Energy Value Units
SCF Done: -2511.51538874 Eh
Zero-point correction 0.345957 Eh
Thermal correction to Energy 0.377468 Eh
Thermal correction to Enthalpy 0.378413 Eh
Thermal correction to Gibbs Free Energy 0.279685 Eh
Sum of electronic and zero-point Energies -2511.169432 Eh
Sum of electronic and thermal Energies -2511.137920 Eh
Sum of electronic and thermal Enthalpies -2511.136976 Eh
Sum of electronic and thermal Free Energies -2511.235703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0660 0.0417 8.0316 8.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6255 -216.3004 -215.3582 22.2828 11.9624 1.3715

JOB |

Energies

Energy Value Units
SCF Done: -2511.51538874 Eh

Energy Value Units
HF -2511.5153887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0660 0.0417 8.0316 8.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6255 -216.3004 -215.3582 22.2828 11.9624 1.3715

JOB |

Energies

Energy Value Units
SCF Done: -2511.51538873 Eh

Energy Value Units
HF -2511.5153887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0660 0.0417 8.0316 8.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6255 -216.3004 -215.3582 22.2828 11.9624 1.3715

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2511.68696746 Eh

Energy Value Units
HF -2511.6869675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2762 -0.1325 7.9695 8.2892

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1446 -214.4491 -214.0013 21.6403 11.5442 1.4618

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