GENERAL INFO

Title: Chlorpyrifos-methyl_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388654
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: -2671.89105249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7419 2.5295 -1.3820 2.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3786 -115.8165 -134.7046 0.5466 -0.8989 5.9280

JOB |

Energies

Energy Value Units
SCF Done: -2671.89105249 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 0.092990 Eh
Sum of electronic and zero-point Energies -2671.748772 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 -2671.798063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7419 2.5295 -1.3820 2.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3786 -115.8165 -134.7046 0.5467 -0.8989 5.9280

JOB |

Energies

Energy Value Units
SCF Done: -2671.89105249 Eh

Energy Value Units
HF -2671.8910525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7419 2.5295 -1.3820 2.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3786 -115.8165 -134.7046 0.5466 -0.8989 5.9280

JOB |

Energies

Energy Value Units
SCF Done: -2671.89105249 Eh

Energy Value Units
HF -2671.8910525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7419 2.5295 -1.3820 2.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3786 -115.8165 -134.7046 0.5466 -0.8989 5.9280

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2671.98575324 Eh

Energy Value Units
HF -2671.9857532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5018 2.5301 -1.6630 3.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4942 -115.7418 -133.5346 0.5826 -1.7194 5.9034

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