GENERAL INFO

Title: Sulfoxaflor_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353060
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H10F3N3OS
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: -1324.53317132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9903 -6.5965 1.8748 7.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6527 -120.1501 -103.7281 29.2313 -2.1480 5.9842

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Energies

Energy Value Units
SCF Done: -1324.53317132 Eh
Zero-point correction 0.197192 Eh
Thermal correction to Energy 0.214483 Eh
Thermal correction to Enthalpy 0.215427 Eh
Thermal correction to Gibbs Free Energy 0.150578 Eh
Sum of electronic and zero-point Energies -1324.335980 Eh
Sum of electronic and thermal Energies -1324.318688 Eh
Sum of electronic and thermal Enthalpies -1324.317744 Eh
Sum of electronic and thermal Free Energies -1324.382594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9903 -6.5965 1.8748 7.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6527 -120.1501 -103.7281 29.2313 -2.1480 5.9842

JOB |

Energies

Energy Value Units
SCF Done: -1324.53317132 Eh

Energy Value Units
HF -1324.5331713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9903 -6.5965 1.8748 7.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6527 -120.1501 -103.7281 29.2313 -2.1480 5.9842

JOB |

Energies

Energy Value Units
SCF Done: -1324.53317132 Eh

Energy Value Units
HF -1324.5331713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9903 -6.5965 1.8748 7.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6527 -120.1501 -103.7281 29.2313 -2.1480 5.9842

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1324.63311897 Eh

Energy Value Units
HF -1324.633119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9525 -6.6236 1.6930 7.1099

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2536 -119.6134 -102.9287 29.2694 -1.9131 5.7797

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