GENERAL INFO

Title: trifloxysulfuron-Na_CONF136_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430797
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H14F3N5O6S
Calculation type: Single point Structure
Method(s): RB3LYP TD-FC - Grimme-D3

ATOM INFO

Atomic coordinates [Å]

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: -1965.24711760 Eh

Energy Value Units
HF -1965.2471176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0274 6.6015 -8.4422 11.8375

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4712 -205.3757 -165.6878 19.8558 -15.3251 6.4567

JOB |

Energies

Energy Value Units
SCF Done: -1965.24711760 Eh

Energy Value Units
HF -1965.2471176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0274 6.6015 -8.4422 11.8375

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4712 -205.3757 -165.6878 19.8558 -15.3251 6.4567

JOB |

Energies

Energy Value Units
SCF Done: -1965.24711760 Eh

Energy Value Units
HF -1965.2471176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0274 6.6015 -8.4422 11.8375

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4712 -205.3757 -165.6878 19.8558 -15.3251 6.4567

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1965.41236236 Eh

Energy Value Units
HF -1965.4123624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2098 6.6646 -8.0396 11.6702

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3871 -203.3474 -164.7209 19.3912 -14.9675 6.4060

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