GENERAL INFO

Title: Chlorfenapyr_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343212
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H11BrClF3N2O
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

JOB |

Energies

Energy Value Units
SCF Done: -4097.17439849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3033 5.7688 -0.6174 6.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9287 -177.7609 -141.1407 -11.1552 3.2958 4.5765

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Energies

Energy Value Units
SCF Done: -4097.17439849 Eh
Zero-point correction 0.235871 Eh
Thermal correction to Energy 0.257629 Eh
Thermal correction to Enthalpy 0.258574 Eh
Thermal correction to Gibbs Free Energy 0.181986 Eh
Sum of electronic and zero-point Energies -4096.938527 Eh
Sum of electronic and thermal Energies -4096.916769 Eh
Sum of electronic and thermal Enthalpies -4096.915825 Eh
Sum of electronic and thermal Free Energies -4096.992412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3033 5.7688 -0.6174 6.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9287 -177.7609 -141.1407 -11.1552 3.2958 4.5765

JOB |

Energies

Energy Value Units
SCF Done: -4097.17439849 Eh

Energy Value Units
HF -4097.1743985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3033 5.7688 -0.6174 6.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9287 -177.7609 -141.1407 -11.1552 3.2958 4.5765

JOB |

Energies

Energy Value Units
SCF Done: -4097.17439849 Eh

Energy Value Units
HF -4097.1743985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3033 5.7688 -0.6174 6.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9287 -177.7609 -141.1407 -11.1552 3.2958 4.5765

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4097.25504100 Eh

Energy Value Units
HF -4097.255041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1357 5.9563 -0.7083 6.7685

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4899 -177.0016 -140.7868 -10.4972 3.1255 4.7180

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