GENERAL INFO

Title: Chlorfenapyr_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343211
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: -4097.17305954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0296 7.4411 2.9848 8.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3231 -160.3749 -152.1379 -9.9788 -1.7372 -7.4698

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Energies

Energy Value Units
SCF Done: -4097.17305954 Eh
Zero-point correction 0.235547 Eh
Thermal correction to Energy 0.257478 Eh
Thermal correction to Enthalpy 0.258422 Eh
Thermal correction to Gibbs Free Energy 0.181023 Eh
Sum of electronic and zero-point Energies -4096.937513 Eh
Sum of electronic and thermal Energies -4096.915582 Eh
Sum of electronic and thermal Enthalpies -4096.914638 Eh
Sum of electronic and thermal Free Energies -4096.992036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0296 7.4411 2.9848 8.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3231 -160.3748 -152.1379 -9.9788 -1.7372 -7.4698

JOB |

Energies

Energy Value Units
SCF Done: -4097.17305954 Eh

Energy Value Units
HF -4097.1730595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0296 7.4411 2.9848 8.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3231 -160.3748 -152.1379 -9.9788 -1.7372 -7.4698

JOB |

Energies

Energy Value Units
SCF Done: -4097.17305954 Eh

Energy Value Units
HF -4097.1730595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0296 7.4411 2.9848 8.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3231 -160.3748 -152.1379 -9.9788 -1.7372 -7.4698

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -4097.25391077 Eh

Energy Value Units
HF -4097.2539108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9176 7.5536 2.9225 8.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0249 -160.4208 -151.3954 -9.3616 -1.5658 -7.6211

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