GENERAL INFO

Title: Flubendiamide_CONF71_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348181
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C23H22F7IN2O4S
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: -2409.28876722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8952 3.9742 2.1296 6.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.4096 -249.9016 -249.6211 -7.3970 4.7358 -30.6920

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Energies

Energy Value Units
SCF Done: -2409.28876722 Eh
Zero-point correction 0.430799 Eh
Thermal correction to Energy 0.468118 Eh
Thermal correction to Enthalpy 0.469062 Eh
Thermal correction to Gibbs Free Energy 0.359810 Eh
Sum of electronic and zero-point Energies -2408.857968 Eh
Sum of electronic and thermal Energies -2408.820649 Eh
Sum of electronic and thermal Enthalpies -2408.819705 Eh
Sum of electronic and thermal Free Energies -2408.928957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8952 3.9742 2.1296 6.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.4096 -249.9016 -249.6211 -7.3970 4.7358 -30.6920

JOB |

Energies

Energy Value Units
SCF Done: -2409.28876722 Eh

Energy Value Units
HF -2409.2887672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8952 3.9742 2.1296 6.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.4096 -249.9016 -249.6211 -7.3970 4.7358 -30.6920

JOB |

Energies

Energy Value Units
SCF Done: -2409.28876722 Eh

Energy Value Units
HF -2409.2887672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8952 3.9742 2.1296 6.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.4096 -249.9016 -249.6211 -7.3970 4.7358 -30.6920

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2409.46663020 Eh

Energy Value Units
HF -2409.4666302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7729 4.0122 2.2804 6.6392

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.7795 -248.2481 -247.9197 -6.8632 4.7818 -29.6461

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