GENERAL INFO

Title: flufenoxystrobin_CONF133_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424218
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H16ClF3O4
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: -1794.73440329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9517 -0.0041 -1.4607 4.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7613 -164.4687 -145.7011 -3.3572 4.9230 -14.0547

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Energies

Energy Value Units
SCF Done: -1794.73440329 Eh
Zero-point correction 0.316267 Eh
Thermal correction to Energy 0.341848 Eh
Thermal correction to Enthalpy 0.342792 Eh
Thermal correction to Gibbs Free Energy 0.257252 Eh
Sum of electronic and zero-point Energies -1794.418136 Eh
Sum of electronic and thermal Energies -1794.392555 Eh
Sum of electronic and thermal Enthalpies -1794.391611 Eh
Sum of electronic and thermal Free Energies -1794.477151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9517 -0.0041 -1.4607 4.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7613 -164.4686 -145.7011 -3.3572 4.9230 -14.0547

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Energies

Energy Value Units
SCF Done: -1794.73440329 Eh

Energy Value Units
HF -1794.7344033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9517 -0.0041 -1.4607 4.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7613 -164.4686 -145.7011 -3.3572 4.9230 -14.0547

JOB |

Energies

Energy Value Units
SCF Done: -1794.73440329 Eh

Energy Value Units
HF -1794.7344033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9517 -0.0041 -1.4607 4.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7613 -164.4686 -145.7011 -3.3572 4.9230 -14.0547

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1794.83081151 Eh

Energy Value Units
HF -1794.8308115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9276 -0.1633 -1.5069 4.2099

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4924 -164.3369 -145.6353 -3.0209 4.8381 -13.9434

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