GENERAL INFO

Title: flufenoxystrobin_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424215
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: -1794.73779912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3187 -1.1405 1.7216 2.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0437 -145.0172 -147.7268 2.4884 0.3585 10.9984

JOB |

Energies

Energy Value Units
SCF Done: -1794.73779912 Eh
Zero-point correction 0.316479 Eh
Thermal correction to Energy 0.341845 Eh
Thermal correction to Enthalpy 0.342789 Eh
Thermal correction to Gibbs Free Energy 0.258918 Eh
Sum of electronic and zero-point Energies -1794.421320 Eh
Sum of electronic and thermal Energies -1794.395954 Eh
Sum of electronic and thermal Enthalpies -1794.395010 Eh
Sum of electronic and thermal Free Energies -1794.478881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3187 -1.1405 1.7216 2.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0437 -145.0172 -147.7268 2.4884 0.3585 10.9984

JOB |

Energies

Energy Value Units
SCF Done: -1794.73779912 Eh

Energy Value Units
HF -1794.7377991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3187 -1.1405 1.7216 2.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0437 -145.0172 -147.7268 2.4884 0.3585 10.9984

JOB |

Energies

Energy Value Units
SCF Done: -1794.73779912 Eh

Energy Value Units
HF -1794.7377991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3187 -1.1405 1.7216 2.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0437 -145.0172 -147.7268 2.4884 0.3585 10.9984

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1794.83412119 Eh

Energy Value Units
HF -1794.8341212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4315 -1.1504 1.7351 2.1260

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1532 -145.2095 -147.3546 2.5285 0.1831 10.6629

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