GENERAL INFO

Title: Chlorpyrifos-methyl_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388653
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H7Cl3NO3PS
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2671.89105241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7399 2.5273 -1.3846 2.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3794 -115.8169 -134.6984 0.5447 -0.9075 5.9334

JOB |

Energies

Energy Value Units
SCF Done: -2671.89105241 Eh
Zero-point correction 0.142281 Eh
Thermal correction to Energy 0.160169 Eh
Thermal correction to Enthalpy 0.161113 Eh
Thermal correction to Gibbs Free Energy 0.092992 Eh
Sum of electronic and zero-point Energies -2671.748771 Eh
Sum of electronic and thermal Energies -2671.730884 Eh
Sum of electronic and thermal Enthalpies -2671.729940 Eh
Sum of electronic and thermal Free Energies -2671.798060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7399 2.5273 -1.3846 2.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3794 -115.8169 -134.6984 0.5447 -0.9075 5.9334

JOB |

Energies

Energy Value Units
SCF Done: -2671.89105241 Eh

Energy Value Units
HF -2671.8910524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7399 2.5273 -1.3846 2.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3794 -115.8169 -134.6984 0.5447 -0.9075 5.9334

JOB |

Energies

Energy Value Units
SCF Done: -2671.89105241 Eh

Energy Value Units
HF -2671.8910524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7399 2.5273 -1.3846 2.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3794 -115.8169 -134.6984 0.5447 -0.9075 5.9334

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2671.98575169 Eh

Energy Value Units
HF -2671.9857517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4999 2.5282 -1.6655 3.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4963 -115.7425 -133.5287 0.5814 -1.7275 5.9089

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