GENERAL INFO

Title: Chlorpyrifos_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388646
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H11Cl3NO3PS
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: -2750.56982043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8078 1.2289 -6.1447 6.3182

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4728 -132.9440 -148.3648 3.0391 14.7533 2.1669

JOB |

Energies

Energy Value Units
SCF Done: -2750.56982043 Eh
Zero-point correction 0.199007 Eh
Thermal correction to Energy 0.219232 Eh
Thermal correction to Enthalpy 0.220176 Eh
Thermal correction to Gibbs Free Energy 0.146804 Eh
Sum of electronic and zero-point Energies -2750.370813 Eh
Sum of electronic and thermal Energies -2750.350589 Eh
Sum of electronic and thermal Enthalpies -2750.349645 Eh
Sum of electronic and thermal Free Energies -2750.423016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8078 1.2289 -6.1447 6.3182

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4728 -132.9440 -148.3648 3.0391 14.7533 2.1669

JOB |

Energies

Energy Value Units
SCF Done: -2750.56982043 Eh

Energy Value Units
HF -2750.5698204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8078 1.2289 -6.1447 6.3182

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4728 -132.9440 -148.3648 3.0391 14.7533 2.1669

JOB |

Energies

Energy Value Units
SCF Done: -2750.56982043 Eh

Energy Value Units
HF -2750.5698204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8078 1.2289 -6.1447 6.3182

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4728 -132.9440 -148.3648 3.0391 14.7533 2.1669

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2750.66876479 Eh

Energy Value Units
HF -2750.6687648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5822 1.3023 -6.0758 6.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5776 -132.5154 -147.5237 2.6278 14.5858 2.3683

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