GENERAL INFO

Title: tiafenacil_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286310
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: -2533.68907729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1788 0.1281 -0.2831 2.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6182 -195.4490 -208.7941 0.6171 -10.0624 -5.4234

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Energies

Energy Value Units
SCF Done: -2533.68907729 Eh
Zero-point correction 0.365268 Eh
Thermal correction to Energy 0.397610 Eh
Thermal correction to Enthalpy 0.398554 Eh
Thermal correction to Gibbs Free Energy 0.299323 Eh
Sum of electronic and zero-point Energies -2533.323809 Eh
Sum of electronic and thermal Energies -2533.291468 Eh
Sum of electronic and thermal Enthalpies -2533.290523 Eh
Sum of electronic and thermal Free Energies -2533.389754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1788 0.1281 -0.2831 2.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6182 -195.4490 -208.7941 0.6171 -10.0624 -5.4234

JOB |

Energies

Energy Value Units
SCF Done: -2533.68907729 Eh

Energy Value Units
HF -2533.6890773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1788 0.1281 -0.2831 2.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6182 -195.4490 -208.7941 0.6171 -10.0624 -5.4234

JOB |

Energies

Energy Value Units
SCF Done: -2533.68907729 Eh

Energy Value Units
HF -2533.6890773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1788 0.1281 -0.2831 2.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6182 -195.4490 -208.7941 0.6171 -10.0624 -5.4234

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2533.81372895 Eh

Energy Value Units
HF -2533.813729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3841 0.0885 -0.2579 2.3996

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1191 -194.6251 -207.9656 0.3064 -9.8908 -5.2735

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