GENERAL INFO

Title: diclosulam_CONF101_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431464
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

JOB |

Energies

Energy Value Units
SCF Done: -2419.61484525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4728 9.1023 4.5954 11.5724

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8777 -153.1305 -166.7750 7.2015 18.1887 -6.8302

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Energies

Energy Value Units
SCF Done: -2419.61484525 Eh
Zero-point correction 0.233873 Eh
Thermal correction to Energy 0.256070 Eh
Thermal correction to Enthalpy 0.257014 Eh
Thermal correction to Gibbs Free Energy 0.179578 Eh
Sum of electronic and zero-point Energies -2419.380972 Eh
Sum of electronic and thermal Energies -2419.358775 Eh
Sum of electronic and thermal Enthalpies -2419.357831 Eh
Sum of electronic and thermal Free Energies -2419.435268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4728 9.1023 4.5954 11.5724

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8777 -153.1305 -166.7750 7.2015 18.1887 -6.8302

JOB |

Energies

Energy Value Units
SCF Done: -2419.61484525 Eh

Energy Value Units
HF -2419.6148453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4728 9.1023 4.5954 11.5724

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8777 -153.1305 -166.7750 7.2015 18.1887 -6.8302

JOB |

Energies

Energy Value Units
SCF Done: -2419.61484525 Eh

Energy Value Units
HF -2419.6148453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4728 9.1023 4.5954 11.5724

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8777 -153.1305 -166.7750 7.2015 18.1887 -6.8302

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2419.75629263 Eh

Energy Value Units
HF -2419.7562926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2839 8.9438 4.4895 11.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4800 -152.1950 -165.5413 6.5998 17.8495 -6.9997

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