GENERAL INFO

Title: Chlorpyrifos_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388642
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2750.55957887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5448 4.6419 -6.0107 8.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9242 -135.9286 -143.0233 -7.7346 10.6890 7.4590

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Energies

Energy Value Units
SCF Done: -2750.55957887 Eh
Zero-point correction 0.198875 Eh
Thermal correction to Energy 0.219055 Eh
Thermal correction to Enthalpy 0.219999 Eh
Thermal correction to Gibbs Free Energy 0.147018 Eh
Sum of electronic and zero-point Energies -2750.360704 Eh
Sum of electronic and thermal Energies -2750.340524 Eh
Sum of electronic and thermal Enthalpies -2750.339580 Eh
Sum of electronic and thermal Free Energies -2750.412561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5448 4.6419 -6.0107 8.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9242 -135.9286 -143.0233 -7.7346 10.6890 7.4590

JOB |

Energies

Energy Value Units
SCF Done: -2750.55957887 Eh

Energy Value Units
HF -2750.5595789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5448 4.6419 -6.0107 8.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9242 -135.9286 -143.0233 -7.7346 10.6890 7.4590

JOB |

Energies

Energy Value Units
SCF Done: -2750.55957887 Eh

Energy Value Units
HF -2750.5595789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5448 4.6419 -6.0107 8.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9242 -135.9286 -143.0233 -7.7346 10.6890 7.4590

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2750.65847356 Eh

Energy Value Units
HF -2750.6584736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2892 4.6665 -5.9135 7.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7800 -135.7995 -142.0400 -7.8498 10.6411 7.5745

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