GENERAL INFO

Title: florpyrauxifen_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244909
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H8Cl2F2N2O3
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: -1955.84622690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8032 -3.7344 -4.0170 5.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6305 -110.7960 -145.6712 1.9159 3.2442 -2.4119

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Energies

Energy Value Units
SCF Done: -1955.84622690 Eh
Zero-point correction 0.195629 Eh
Thermal correction to Energy 0.216219 Eh
Thermal correction to Enthalpy 0.217163 Eh
Thermal correction to Gibbs Free Energy 0.144534 Eh
Sum of electronic and zero-point Energies -1955.650598 Eh
Sum of electronic and thermal Energies -1955.630008 Eh
Sum of electronic and thermal Enthalpies -1955.629064 Eh
Sum of electronic and thermal Free Energies -1955.701693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8032 -3.7344 -4.0170 5.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6305 -110.7960 -145.6712 1.9159 3.2442 -2.4118

JOB |

Energies

Energy Value Units
SCF Done: -1955.84622690 Eh

Energy Value Units
HF -1955.8462269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8032 -3.7344 -4.0170 5.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6305 -110.7960 -145.6712 1.9159 3.2442 -2.4118

JOB |

Energies

Energy Value Units
SCF Done: -1955.84622690 Eh

Energy Value Units
HF -1955.8462269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8032 -3.7344 -4.0170 5.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6305 -110.7960 -145.6712 1.9159 3.2442 -2.4118

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1955.92795462 Eh

Energy Value Units
HF -1955.9279546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6673 -3.7808 -3.8822 5.4599

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8352 -110.7368 -144.6968 1.8734 3.8738 -2.4298

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