GENERAL INFO

Title: saflufenacil_CONF78_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365241
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: -2511.51538866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0660 0.0412 8.0320 8.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6287 -216.3052 -215.3533 22.2824 11.9649 1.3743

JOB |

Energies

Energy Value Units
SCF Done: -2511.51538866 Eh
Zero-point correction 0.345958 Eh
Thermal correction to Energy 0.377469 Eh
Thermal correction to Enthalpy 0.378413 Eh
Thermal correction to Gibbs Free Energy 0.279693 Eh
Sum of electronic and zero-point Energies -2511.169431 Eh
Sum of electronic and thermal Energies -2511.137920 Eh
Sum of electronic and thermal Enthalpies -2511.136975 Eh
Sum of electronic and thermal Free Energies -2511.235696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0660 0.0412 8.0320 8.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6287 -216.3052 -215.3533 22.2824 11.9649 1.3743

JOB |

Energies

Energy Value Units
SCF Done: -2511.51538866 Eh

Energy Value Units
HF -2511.5153887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0660 0.0412 8.0320 8.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6287 -216.3052 -215.3533 22.2824 11.9649 1.3743

JOB |

Energies

Energy Value Units
SCF Done: -2511.51538866 Eh

Energy Value Units
HF -2511.5153887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0660 0.0412 8.0320 8.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6287 -216.3052 -215.3533 22.2824 11.9649 1.3743

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2511.68696523 Eh

Energy Value Units
HF -2511.6869652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2762 -0.1330 7.9698 8.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1480 -214.4538 -213.9964 21.6400 11.5465 1.4646

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