GENERAL INFO

Title: saflufenacil_CONF195_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467267
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C17H16ClF4N4O5S
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: -1 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: -2511.05102189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.1019 0.3716 11.5222 21.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.4770 -236.8802 -232.9485 -4.1851 -55.0648 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -2511.05102189 Eh
Zero-point correction 0.333144 Eh
Thermal correction to Energy 0.364019 Eh
Thermal correction to Enthalpy 0.364963 Eh
Thermal correction to Gibbs Free Energy 0.269477 Eh
Sum of electronic and zero-point Energies -2510.717878 Eh
Sum of electronic and thermal Energies -2510.687003 Eh
Sum of electronic and thermal Enthalpies -2510.686059 Eh
Sum of electronic and thermal Free Energies -2510.781545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.1019 0.3716 11.5222 21.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.4770 -236.8802 -232.9485 -4.1851 -55.0648 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -2511.05102189 Eh

Energy Value Units
HF -2511.0510219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.1019 0.3716 11.5222 21.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.4770 -236.8802 -232.9485 -4.1851 -55.0648 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -2511.05102189 Eh

Energy Value Units
HF -2511.0510219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.1019 0.3716 11.5222 21.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.4770 -236.8802 -232.9485 -4.1851 -55.0648 0.0077

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2511.22005712 Eh

Energy Value Units
HF -2511.2200571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.2065 0.4107 11.2910 21.4273

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.4326 -235.7096 -231.5650 -4.2189 -53.9194 -0.5279

Report data Creative Commons License
This HTML file Creative Commons License