GENERAL INFO

Title: Flupyradifurone_CONF44_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353120
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: -1384.07796529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2345 -11.4760 4.1486 12.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9047 -159.9095 -107.7400 13.3449 14.9749 -7.9793

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Energies

Energy Value Units
SCF Done: -1384.07796529 Eh
Zero-point correction 0.221188 Eh
Thermal correction to Energy 0.237986 Eh
Thermal correction to Enthalpy 0.238930 Eh
Thermal correction to Gibbs Free Energy 0.173393 Eh
Sum of electronic and zero-point Energies -1383.856777 Eh
Sum of electronic and thermal Energies -1383.839980 Eh
Sum of electronic and thermal Enthalpies -1383.839035 Eh
Sum of electronic and thermal Free Energies -1383.904572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2345 -11.4760 4.1486 12.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9047 -159.9095 -107.7400 13.3449 14.9749 -7.9793

JOB |

Energies

Energy Value Units
SCF Done: -1384.07796529 Eh

Energy Value Units
HF -1384.0779653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2345 -11.4760 4.1486 12.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9047 -159.9095 -107.7400 13.3449 14.9749 -7.9793

JOB |

Energies

Energy Value Units
SCF Done: -1384.07796529 Eh

Energy Value Units
HF -1384.0779653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2345 -11.4760 4.1486 12.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9047 -159.9095 -107.7400 13.3449 14.9749 -7.9793

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1384.14424174 Eh

Energy Value Units
HF -1384.1442417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1133 -11.3562 3.9972 12.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4239 -158.8430 -107.4323 13.2947 14.7338 -7.9193

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