GENERAL INFO

Title: diclosulam_CONF114_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431461
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H10Cl2FN5O3S
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: -2419.61484508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4722 9.1058 4.5932 11.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8907 -153.1327 -166.7724 7.2094 18.1755 -6.8309

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Energies

Energy Value Units
SCF Done: -2419.61484508 Eh
Zero-point correction 0.233870 Eh
Thermal correction to Energy 0.256068 Eh
Thermal correction to Enthalpy 0.257012 Eh
Thermal correction to Gibbs Free Energy 0.179553 Eh
Sum of electronic and zero-point Energies -2419.380975 Eh
Sum of electronic and thermal Energies -2419.358777 Eh
Sum of electronic and thermal Enthalpies -2419.357833 Eh
Sum of electronic and thermal Free Energies -2419.435292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4722 9.1058 4.5932 11.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8907 -153.1327 -166.7724 7.2094 18.1755 -6.8309

JOB |

Energies

Energy Value Units
SCF Done: -2419.61484508 Eh

Energy Value Units
HF -2419.6148451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4722 9.1058 4.5932 11.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8907 -153.1327 -166.7724 7.2094 18.1755 -6.8309

JOB |

Energies

Energy Value Units
SCF Done: -2419.61484508 Eh

Energy Value Units
HF -2419.6148451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4722 9.1058 4.5932 11.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8907 -153.1327 -166.7724 7.2094 18.1755 -6.8309

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2419.75629246 Eh

Energy Value Units
HF -2419.7562925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2833 8.9473 4.4874 11.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4927 -152.1974 -165.5387 6.6076 17.8369 -7.0003

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