GENERAL INFO

Title: Flupyradifurone_CONF32_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353122
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: -1384.07776909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3112 -12.1491 -1.4917 12.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7346 -157.8631 -106.3332 9.7892 -5.3984 -3.9580

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Energies

Energy Value Units
SCF Done: -1384.07776909 Eh
Zero-point correction 0.221013 Eh
Thermal correction to Energy 0.236991 Eh
Thermal correction to Enthalpy 0.237935 Eh
Thermal correction to Gibbs Free Energy 0.174891 Eh
Sum of electronic and zero-point Energies -1383.856756 Eh
Sum of electronic and thermal Energies -1383.840778 Eh
Sum of electronic and thermal Enthalpies -1383.839834 Eh
Sum of electronic and thermal Free Energies -1383.902878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3112 -12.1491 -1.4917 12.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7346 -157.8630 -106.3332 9.7892 -5.3985 -3.9580

JOB |

Energies

Energy Value Units
SCF Done: -1384.07776909 Eh

Energy Value Units
HF -1384.0777691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3112 -12.1491 -1.4917 12.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7346 -157.8631 -106.3332 9.7892 -5.3984 -3.9580

JOB |

Energies

Energy Value Units
SCF Done: -1384.07776909 Eh

Energy Value Units
HF -1384.0777691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3112 -12.1491 -1.4917 12.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7346 -157.8631 -106.3332 9.7892 -5.3984 -3.9580

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1384.14402568 Eh

Energy Value Units
HF -1384.1440257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3713 -11.9953 -1.4765 12.3163

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9133 -156.8353 -106.1188 9.6453 -5.0641 -4.0019

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