GENERAL INFO

Title: flufenoxystrobin_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233772
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

JOB |

Energies

Energy Value Units
SCF Done: -1794.73795471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3253 4.1626 -1.1462 4.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0387 -163.9485 -147.1375 7.2408 -12.2237 -3.0836

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Energies

Energy Value Units
SCF Done: -1794.73795471 Eh
Zero-point correction 0.316787 Eh
Thermal correction to Energy 0.342006 Eh
Thermal correction to Enthalpy 0.342950 Eh
Thermal correction to Gibbs Free Energy 0.259829 Eh
Sum of electronic and zero-point Energies -1794.421168 Eh
Sum of electronic and thermal Energies -1794.395949 Eh
Sum of electronic and thermal Enthalpies -1794.395005 Eh
Sum of electronic and thermal Free Energies -1794.478125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3253 4.1626 -1.1462 4.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0387 -163.9485 -147.1375 7.2408 -12.2237 -3.0836

JOB |

Energies

Energy Value Units
SCF Done: -1794.73795471 Eh

Energy Value Units
HF -1794.7379547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3253 4.1626 -1.1462 4.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0387 -163.9485 -147.1375 7.2408 -12.2237 -3.0836

JOB |

Energies

Energy Value Units
SCF Done: -1794.73795471 Eh

Energy Value Units
HF -1794.7379547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3253 4.1626 -1.1462 4.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0387 -163.9485 -147.1375 7.2408 -12.2237 -3.0836

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1794.83411862 Eh

Energy Value Units
HF -1794.8341186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2349 4.1960 -1.1755 4.8973

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1075 -163.9436 -146.9211 7.3614 -12.0643 -2.6575

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