GENERAL INFO

Title: Chlorfenapyr_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343210
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: -4097.17257398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1127 5.9708 1.1022 6.8231

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4635 -171.8781 -146.6948 -11.6502 -3.7132 -15.3754

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Energies

Energy Value Units
SCF Done: -4097.17257398 Eh
Zero-point correction 0.235504 Eh
Thermal correction to Energy 0.257393 Eh
Thermal correction to Enthalpy 0.258337 Eh
Thermal correction to Gibbs Free Energy 0.180967 Eh
Sum of electronic and zero-point Energies -4096.937070 Eh
Sum of electronic and thermal Energies -4096.915181 Eh
Sum of electronic and thermal Enthalpies -4096.914237 Eh
Sum of electronic and thermal Free Energies -4096.991607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1127 5.9708 1.1022 6.8231

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4635 -171.8781 -146.6948 -11.6502 -3.7132 -15.3754

JOB |

Energies

Energy Value Units
SCF Done: -4097.17257398 Eh

Energy Value Units
HF -4097.172574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1127 5.9708 1.1022 6.8231

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4635 -171.8781 -146.6948 -11.6502 -3.7132 -15.3754

JOB |

Energies

Energy Value Units
SCF Done: -4097.17257398 Eh

Energy Value Units
HF -4097.172574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1127 5.9708 1.1022 6.8231

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4635 -171.8781 -146.6948 -11.6502 -3.7132 -15.3754

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -4097.25323703 Eh

Energy Value Units
HF -4097.253237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9466 6.1682 1.1827 6.9375

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0056 -171.3049 -146.1846 -10.9759 -3.4983 -15.1331

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