GENERAL INFO

Title: tiafenacil_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286309
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H18ClF4N3O5S
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: -2533.68907689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1774 -0.1292 -0.2825 2.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6193 -195.4515 -208.7988 0.6326 10.0605 5.4151

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Energies

Energy Value Units
SCF Done: -2533.68907689 Eh
Zero-point correction 0.365271 Eh
Thermal correction to Energy 0.397611 Eh
Thermal correction to Enthalpy 0.398555 Eh
Thermal correction to Gibbs Free Energy 0.299330 Eh
Sum of electronic and zero-point Energies -2533.323806 Eh
Sum of electronic and thermal Energies -2533.291466 Eh
Sum of electronic and thermal Enthalpies -2533.290521 Eh
Sum of electronic and thermal Free Energies -2533.389747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1774 -0.1292 -0.2825 2.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6193 -195.4515 -208.7988 0.6326 10.0605 5.4151

JOB |

Energies

Energy Value Units
SCF Done: -2533.68907689 Eh

Energy Value Units
HF -2533.6890769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1774 -0.1292 -0.2825 2.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6193 -195.4515 -208.7988 0.6326 10.0605 5.4151

JOB |

Energies

Energy Value Units
SCF Done: -2533.68907689 Eh

Energy Value Units
HF -2533.6890769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1774 -0.1292 -0.2825 2.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6193 -195.4515 -208.7988 0.6326 10.0605 5.4151

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2533.81372895 Eh

Energy Value Units
HF -2533.8137289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3827 -0.0896 -0.2573 2.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1200 -194.6275 -207.9702 0.3218 9.8891 5.2650

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