GENERAL INFO

Title: tiafenacil_CONF72_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286307
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

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Energies

Energy Value Units
SCF Done: -2533.68903109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5395 0.2338 -5.9095 6.4363

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.4856 -214.8816 -202.3623 14.9638 5.3649 1.1603

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Energies

Energy Value Units
SCF Done: -2533.68903109 Eh
Zero-point correction 0.365746 Eh
Thermal correction to Energy 0.397807 Eh
Thermal correction to Enthalpy 0.398751 Eh
Thermal correction to Gibbs Free Energy 0.301125 Eh
Sum of electronic and zero-point Energies -2533.323285 Eh
Sum of electronic and thermal Energies -2533.291224 Eh
Sum of electronic and thermal Enthalpies -2533.290280 Eh
Sum of electronic and thermal Free Energies -2533.387906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5396 0.2338 -5.9095 6.4363

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.4856 -214.8816 -202.3623 14.9638 5.3649 1.1603

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Energies

Energy Value Units
SCF Done: -2533.68903109 Eh

Energy Value Units
HF -2533.6890311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5395 0.2338 -5.9095 6.4363

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.4856 -214.8816 -202.3623 14.9638 5.3649 1.1603

JOB |

Energies

Energy Value Units
SCF Done: -2533.68903109 Eh

Energy Value Units
HF -2533.6890311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5395 0.2338 -5.9095 6.4363

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.4856 -214.8816 -202.3623 14.9638 5.3649 1.1603

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2533.81287630 Eh

Energy Value Units
HF -2533.8128763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6661 0.1985 -5.8883 6.4668

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.1881 -213.5084 -201.7806 14.5632 5.0539 1.1256

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