GENERAL INFO

Title: Flubendiamide_CONF75_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348180
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: -2409.28876742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8967 3.9716 2.1304 6.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.4148 -249.9038 -249.6156 -7.3973 4.7382 -30.6948

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Energies

Energy Value Units
SCF Done: -2409.28876742 Eh
Zero-point correction 0.430796 Eh
Thermal correction to Energy 0.468116 Eh
Thermal correction to Enthalpy 0.469060 Eh
Thermal correction to Gibbs Free Energy 0.359798 Eh
Sum of electronic and zero-point Energies -2408.857971 Eh
Sum of electronic and thermal Energies -2408.820651 Eh
Sum of electronic and thermal Enthalpies -2408.819707 Eh
Sum of electronic and thermal Free Energies -2408.928969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8967 3.9716 2.1304 6.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.4148 -249.9038 -249.6156 -7.3973 4.7382 -30.6948

JOB |

Energies

Energy Value Units
SCF Done: -2409.28876742 Eh

Energy Value Units
HF -2409.2887674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8967 3.9716 2.1304 6.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.4148 -249.9038 -249.6156 -7.3973 4.7382 -30.6948

JOB |

Energies

Energy Value Units
SCF Done: -2409.28876742 Eh

Energy Value Units
HF -2409.2887674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8967 3.9716 2.1304 6.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.4148 -249.9038 -249.6156 -7.3973 4.7382 -30.6948

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2409.46663159 Eh

Energy Value Units
HF -2409.4666316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7744 4.0096 2.2811 6.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.7845 -248.2499 -247.9147 -6.8635 4.7841 -29.6492

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