GENERAL INFO

Title: trifludimoxazin_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365206
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H11F3N4O4S
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: -1834.42492966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2765 1.7282 -1.6841 5.8021

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.2925 -158.9792 -166.1651 4.3648 3.5563 -0.5454

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Energies

Energy Value Units
SCF Done: -1834.42492966 Eh
Zero-point correction 0.263999 Eh
Thermal correction to Energy 0.288960 Eh
Thermal correction to Enthalpy 0.289904 Eh
Thermal correction to Gibbs Free Energy 0.205973 Eh
Sum of electronic and zero-point Energies -1834.160931 Eh
Sum of electronic and thermal Energies -1834.135970 Eh
Sum of electronic and thermal Enthalpies -1834.135026 Eh
Sum of electronic and thermal Free Energies -1834.218956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2765 1.7282 -1.6841 5.8021

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.2925 -158.9792 -166.1651 4.3648 3.5563 -0.5454

JOB |

Energies

Energy Value Units
SCF Done: -1834.42492966 Eh

Energy Value Units
HF -1834.4249297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2765 1.7282 -1.6841 5.8021

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.2925 -158.9792 -166.1651 4.3648 3.5563 -0.5454

JOB |

Energies

Energy Value Units
SCF Done: -1834.42492966 Eh

Energy Value Units
HF -1834.4249297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2765 1.7282 -1.6841 5.8021

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.2925 -158.9792 -166.1651 4.3648 3.5563 -0.5454

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1834.53077646 Eh

Energy Value Units
HF -1834.5307765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1616 1.5558 -1.6258 5.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.4620 -158.1810 -165.4521 4.6264 3.4302 -0.5425

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