GENERAL INFO

Title: saflufenacil_CONF75_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365247
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2511.51780011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4931 2.8184 0.5940 3.8094

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8415 -208.1125 -209.8588 -31.0144 -29.7696 -11.1164

JOB |

Energies

Energy Value Units
SCF Done: -2511.51780011 Eh
Zero-point correction 0.346563 Eh
Thermal correction to Energy 0.377810 Eh
Thermal correction to Enthalpy 0.378754 Eh
Thermal correction to Gibbs Free Energy 0.281645 Eh
Sum of electronic and zero-point Energies -2511.171237 Eh
Sum of electronic and thermal Energies -2511.139990 Eh
Sum of electronic and thermal Enthalpies -2511.139046 Eh
Sum of electronic and thermal Free Energies -2511.236155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4931 2.8184 0.5940 3.8094

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8415 -208.1125 -209.8588 -31.0144 -29.7696 -11.1164

JOB |

Energies

Energy Value Units
SCF Done: -2511.51780011 Eh

Energy Value Units
HF -2511.5178001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4931 2.8184 0.5940 3.8094

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8415 -208.1125 -209.8588 -31.0144 -29.7696 -11.1164

JOB |

Energies

Energy Value Units
SCF Done: -2511.51780011 Eh

Energy Value Units
HF -2511.5178001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4931 2.8184 0.5940 3.8094

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8415 -208.1125 -209.8588 -31.0144 -29.7696 -11.1164

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2511.69045954 Eh

Energy Value Units
HF -2511.6904595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6286 2.7453 0.4747 3.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4974 -206.4616 -208.6815 -30.6189 -28.9875 -11.0645

Report data Creative Commons License
This HTML file Creative Commons License