GENERAL INFO

Title: diclosulam_CONF105_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431463
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: -2419.61484516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4716 9.1037 4.5947 11.5727

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8782 -153.1308 -166.7749 -7.2052 -18.1833 -6.8312

JOB |

Energies

Energy Value Units
SCF Done: -2419.61484516 Eh
Zero-point correction 0.233871 Eh
Thermal correction to Energy 0.256069 Eh
Thermal correction to Enthalpy 0.257013 Eh
Thermal correction to Gibbs Free Energy 0.179558 Eh
Sum of electronic and zero-point Energies -2419.380974 Eh
Sum of electronic and thermal Energies -2419.358776 Eh
Sum of electronic and thermal Enthalpies -2419.357832 Eh
Sum of electronic and thermal Free Energies -2419.435287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4716 9.1037 4.5947 11.5727

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8782 -153.1308 -166.7749 -7.2052 -18.1833 -6.8312

JOB |

Energies

Energy Value Units
SCF Done: -2419.61484516 Eh

Energy Value Units
HF -2419.6148452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4716 9.1037 4.5947 11.5727

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8782 -153.1308 -166.7749 -7.2052 -18.1833 -6.8312

JOB |

Energies

Energy Value Units
SCF Done: -2419.61484516 Eh

Energy Value Units
HF -2419.6148452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4716 9.1037 4.5947 11.5727

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8782 -153.1308 -166.7749 -7.2052 -18.1833 -6.8312

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2419.75629289 Eh

Energy Value Units
HF -2419.7562929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2828 8.9453 4.4889 11.3170

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4806 -152.1954 -165.5411 -6.6035 -17.8443 -7.0007

Report data Creative Commons License
This HTML file Creative Commons License