GENERAL INFO

Title: Chlorpyrifos_CONF66_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388638
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: -2750.56021359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7261 -2.7579 -5.7043 6.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4282 -128.9837 -148.5756 -3.7561 10.2338 -4.3439

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Energies

Energy Value Units
SCF Done: -2750.56021359 Eh
Zero-point correction 0.198618 Eh
Thermal correction to Energy 0.219032 Eh
Thermal correction to Enthalpy 0.219976 Eh
Thermal correction to Gibbs Free Energy 0.144609 Eh
Sum of electronic and zero-point Energies -2750.361595 Eh
Sum of electronic and thermal Energies -2750.341182 Eh
Sum of electronic and thermal Enthalpies -2750.340237 Eh
Sum of electronic and thermal Free Energies -2750.415604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7261 -2.7579 -5.7043 6.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4282 -128.9837 -148.5756 -3.7561 10.2338 -4.3439

JOB |

Energies

Energy Value Units
SCF Done: -2750.56021359 Eh

Energy Value Units
HF -2750.5602136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7261 -2.7579 -5.7043 6.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4282 -128.9837 -148.5756 -3.7561 10.2338 -4.3439

JOB |

Energies

Energy Value Units
SCF Done: -2750.56021359 Eh

Energy Value Units
HF -2750.5602136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7261 -2.7579 -5.7043 6.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4282 -128.9837 -148.5756 -3.7561 10.2338 -4.3439

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2750.65969750 Eh

Energy Value Units
HF -2750.6596975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8754 -2.5519 -5.7267 6.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9408 -128.5383 -147.7022 -3.9768 10.2248 -4.0716

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