GENERAL INFO

Title: Chlorpyrifos-methyl_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388655
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2671.89975866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5773 2.3442 -1.4419 2.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8846 -116.9934 -134.2410 0.9370 -0.9612 6.1525

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Energies

Energy Value Units
SCF Done: -2671.89975866 Eh
Zero-point correction 0.142453 Eh
Thermal correction to Energy 0.160315 Eh
Thermal correction to Enthalpy 0.161260 Eh
Thermal correction to Gibbs Free Energy 0.093400 Eh
Sum of electronic and zero-point Energies -2671.757306 Eh
Sum of electronic and thermal Energies -2671.739443 Eh
Sum of electronic and thermal Enthalpies -2671.738499 Eh
Sum of electronic and thermal Free Energies -2671.806359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5773 2.3442 -1.4419 2.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8846 -116.9934 -134.2410 0.9370 -0.9612 6.1525

JOB |

Energies

Energy Value Units
SCF Done: -2671.89975866 Eh

Energy Value Units
HF -2671.8997587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5773 2.3442 -1.4419 2.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8846 -116.9934 -134.2410 0.9370 -0.9612 6.1525

JOB |

Energies

Energy Value Units
SCF Done: -2671.89975866 Eh

Energy Value Units
HF -2671.8997587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5773 2.3442 -1.4419 2.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8846 -116.9934 -134.2410 0.9370 -0.9612 6.1525

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2671.99480127 Eh

Energy Value Units
HF -2671.9948013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3622 2.3386 -1.6905 2.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0836 -116.8828 -133.0715 1.0047 -1.7543 6.0909

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