GENERAL INFO

Title: Chlorpyrifos_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388645
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: -2750.56996369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1571 1.9301 -1.9093 2.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2105 -129.6375 -148.8527 -2.5720 -0.4237 4.9957

JOB |

Energies

Energy Value Units
SCF Done: -2750.56996369 Eh
Zero-point correction 0.199212 Eh
Thermal correction to Energy 0.219331 Eh
Thermal correction to Enthalpy 0.220275 Eh
Thermal correction to Gibbs Free Energy 0.147469 Eh
Sum of electronic and zero-point Energies -2750.370751 Eh
Sum of electronic and thermal Energies -2750.350633 Eh
Sum of electronic and thermal Enthalpies -2750.349689 Eh
Sum of electronic and thermal Free Energies -2750.422495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1571 1.9301 -1.9093 2.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2105 -129.6375 -148.8527 -2.5720 -0.4237 4.9957

JOB |

Energies

Energy Value Units
SCF Done: -2750.56996369 Eh

Energy Value Units
HF -2750.5699637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1571 1.9301 -1.9093 2.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2105 -129.6375 -148.8527 -2.5720 -0.4237 4.9957

JOB |

Energies

Energy Value Units
SCF Done: -2750.56996369 Eh

Energy Value Units
HF -2750.5699637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1571 1.9301 -1.9093 2.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2105 -129.6375 -148.8527 -2.5720 -0.4237 4.9957

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2750.66882708 Eh

Energy Value Units
HF -2750.6688271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0092 1.8856 -2.1441 2.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8367 -129.3962 -147.7450 -2.5435 0.3459 5.1505

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