GENERAL INFO

Title: Lufenuron_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344275
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H8Cl2F8N2O3
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: -2707.61137239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7762 -0.9036 1.6352 8.9729

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1678 -208.1105 -194.8794 12.7312 -12.2374 1.2829

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Energies

Energy Value Units
SCF Done: -2707.61137239 Eh
Zero-point correction 0.239808 Eh
Thermal correction to Energy 0.268490 Eh
Thermal correction to Enthalpy 0.269435 Eh
Thermal correction to Gibbs Free Energy 0.174854 Eh
Sum of electronic and zero-point Energies -2707.371565 Eh
Sum of electronic and thermal Energies -2707.342882 Eh
Sum of electronic and thermal Enthalpies -2707.341938 Eh
Sum of electronic and thermal Free Energies -2707.436518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7762 -0.9036 1.6352 8.9729

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1678 -208.1105 -194.8794 12.7312 -12.2374 1.2829

JOB |

Energies

Energy Value Units
SCF Done: -2707.61137239 Eh

Energy Value Units
HF -2707.6113724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7762 -0.9036 1.6352 8.9729

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1678 -208.1105 -194.8794 12.7312 -12.2374 1.2829

JOB |

Energies

Energy Value Units
SCF Done: -2707.61137239 Eh

Energy Value Units
HF -2707.6113724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7762 -0.9036 1.6352 8.9729

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1678 -208.1105 -194.8794 12.7312 -12.2374 1.2829

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2707.74200785 Eh

Energy Value Units
HF -2707.7420078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5486 -0.9181 1.5747 8.7407

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0172 -206.7552 -193.4510 12.4665 -11.6054 1.5300

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