GENERAL INFO

Title: Flupyradifurone_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353123
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H11ClF2N2O2
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: -1384.07789811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7310 -8.6578 1.8142 9.2578

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2767 -168.1859 -110.8585 6.4199 18.1349 -3.9343

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Energies

Energy Value Units
SCF Done: -1384.07789811 Eh
Zero-point correction 0.221292 Eh
Thermal correction to Energy 0.238062 Eh
Thermal correction to Enthalpy 0.239006 Eh
Thermal correction to Gibbs Free Energy 0.172515 Eh
Sum of electronic and zero-point Energies -1383.856606 Eh
Sum of electronic and thermal Energies -1383.839836 Eh
Sum of electronic and thermal Enthalpies -1383.838892 Eh
Sum of electronic and thermal Free Energies -1383.905383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7310 -8.6578 1.8142 9.2578

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2767 -168.1859 -110.8585 6.4199 18.1349 -3.9343

JOB |

Energies

Energy Value Units
SCF Done: -1384.07789811 Eh

Energy Value Units
HF -1384.0778981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7310 -8.6578 1.8142 9.2578

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2767 -168.1858 -110.8585 6.4199 18.1349 -3.9343

JOB |

Energies

Energy Value Units
SCF Done: -1384.07789811 Eh

Energy Value Units
HF -1384.0778981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7310 -8.6578 1.8142 9.2578

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2767 -168.1858 -110.8585 6.4199 18.1349 -3.9343

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1384.14415038 Eh

Energy Value Units
HF -1384.1441504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7490 -8.6328 1.7333 9.2243

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4347 -166.7437 -110.4231 6.4379 17.7512 -4.1191

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