GENERAL INFO

Title: trifludimoxazin_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286292
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

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Energies

Energy Value Units
SCF Done: -1834.42492642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2740 1.7520 -1.6852 5.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.4050 -158.9263 -166.1576 4.4335 3.5404 -0.5408

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Energies

Energy Value Units
SCF Done: -1834.42492642 Eh
Zero-point correction 0.264001 Eh
Thermal correction to Energy 0.288961 Eh
Thermal correction to Enthalpy 0.289905 Eh
Thermal correction to Gibbs Free Energy 0.206077 Eh
Sum of electronic and zero-point Energies -1834.160925 Eh
Sum of electronic and thermal Energies -1834.135966 Eh
Sum of electronic and thermal Enthalpies -1834.135022 Eh
Sum of electronic and thermal Free Energies -1834.218849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2740 1.7520 -1.6852 5.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.4050 -158.9263 -166.1576 4.4335 3.5404 -0.5408

JOB |

Energies

Energy Value Units
SCF Done: -1834.42492642 Eh

Energy Value Units
HF -1834.4249264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2740 1.7520 -1.6852 5.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.4050 -158.9263 -166.1576 4.4335 3.5404 -0.5408

JOB |

Energies

Energy Value Units
SCF Done: -1834.42492642 Eh

Energy Value Units
HF -1834.4249264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2740 1.7520 -1.6852 5.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.4050 -158.9263 -166.1576 4.4335 3.5404 -0.5408

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1834.53077203 Eh

Energy Value Units
HF -1834.530772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1592 1.5795 -1.6273 5.6356

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.5731 -158.1282 -165.4448 4.6957 3.4143 -0.5377

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