GENERAL INFO

Title: Chlorpyrifos_CONF28_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388644
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

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Energies

Energy Value Units
SCF Done: -2750.57017132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9174 1.8563 -5.8761 6.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2766 -132.1163 -146.9233 0.5703 14.1348 4.5275

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Energies

Energy Value Units
SCF Done: -2750.57017132 Eh
Zero-point correction 0.198875 Eh
Thermal correction to Energy 0.219209 Eh
Thermal correction to Enthalpy 0.220153 Eh
Thermal correction to Gibbs Free Energy 0.145903 Eh
Sum of electronic and zero-point Energies -2750.371297 Eh
Sum of electronic and thermal Energies -2750.350963 Eh
Sum of electronic and thermal Enthalpies -2750.350018 Eh
Sum of electronic and thermal Free Energies -2750.424269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9174 1.8563 -5.8761 6.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2766 -132.1163 -146.9233 0.5703 14.1348 4.5275

JOB |

Energies

Energy Value Units
SCF Done: -2750.57017132 Eh

Energy Value Units
HF -2750.5701713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9174 1.8563 -5.8761 6.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2766 -132.1163 -146.9233 0.5703 14.1348 4.5275

JOB |

Energies

Energy Value Units
SCF Done: -2750.57017132 Eh

Energy Value Units
HF -2750.5701713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9174 1.8563 -5.8761 6.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2766 -132.1163 -146.9233 0.5703 14.1348 4.5275

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2750.66914726 Eh

Energy Value Units
HF -2750.6691473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6894 1.8923 -5.8139 6.1528

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3255 -131.8197 -146.0729 0.2937 13.9719 4.7061

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