GENERAL INFO

Title: Chlorpyrifos_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308592
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: -2750.56994396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2075 2.3573 -5.7175 6.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5438 -132.3025 -146.3036 -1.3009 13.5101 5.2580

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Energies

Energy Value Units
SCF Done: -2750.56994396 Eh
Zero-point correction 0.199086 Eh
Thermal correction to Energy 0.219289 Eh
Thermal correction to Enthalpy 0.220233 Eh
Thermal correction to Gibbs Free Energy 0.147128 Eh
Sum of electronic and zero-point Energies -2750.370858 Eh
Sum of electronic and thermal Energies -2750.350655 Eh
Sum of electronic and thermal Enthalpies -2750.349711 Eh
Sum of electronic and thermal Free Energies -2750.422816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2075 2.3573 -5.7175 6.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5438 -132.3025 -146.3036 -1.3009 13.5101 5.2580

JOB |

Energies

Energy Value Units
SCF Done: -2750.56994396 Eh

Energy Value Units
HF -2750.569944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2075 2.3573 -5.7175 6.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5438 -132.3025 -146.3036 -1.3009 13.5101 5.2580

JOB |

Energies

Energy Value Units
SCF Done: -2750.56994396 Eh

Energy Value Units
HF -2750.569944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2075 2.3573 -5.7175 6.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5438 -132.3025 -146.3036 -1.3009 13.5101 5.2580

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2750.66891980 Eh

Energy Value Units
HF -2750.6689198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9642 2.3713 -5.6740 6.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4522 -132.0008 -145.4603 -1.4941 13.3903 5.3783

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