GENERAL INFO

Title: saflufenacil_CONF71_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365248
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H17ClF4N4O5S
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: -2511.51745648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5363 2.6669 -2.6582 4.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4058 -217.5478 -212.9744 12.5991 -21.6964 -4.2887

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Energies

Energy Value Units
SCF Done: -2511.51745648 Eh
Zero-point correction 0.346396 Eh
Thermal correction to Energy 0.377773 Eh
Thermal correction to Enthalpy 0.378717 Eh
Thermal correction to Gibbs Free Energy 0.281406 Eh
Sum of electronic and zero-point Energies -2511.171060 Eh
Sum of electronic and thermal Energies -2511.139683 Eh
Sum of electronic and thermal Enthalpies -2511.138739 Eh
Sum of electronic and thermal Free Energies -2511.236051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5363 2.6669 -2.6582 4.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4058 -217.5478 -212.9744 12.5991 -21.6964 -4.2887

JOB |

Energies

Energy Value Units
SCF Done: -2511.51745648 Eh

Energy Value Units
HF -2511.5174565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5363 2.6669 -2.6582 4.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4058 -217.5478 -212.9744 12.5991 -21.6964 -4.2887

JOB |

Energies

Energy Value Units
SCF Done: -2511.51745648 Eh

Energy Value Units
HF -2511.5174565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5363 2.6669 -2.6582 4.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4058 -217.5478 -212.9744 12.5991 -21.6964 -4.2887

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2511.68994582 Eh

Energy Value Units
HF -2511.6899458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7395 2.5140 -2.6146 4.5455

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8713 -215.8228 -211.5802 12.0166 -21.4109 -4.3214

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