GENERAL INFO

Title: trifloxystrobin_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423705
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H19F3N2O4
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: -1483.88677205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5238 -5.3374 0.6088 5.3975

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5449 -140.4735 -159.7821 -8.2938 2.0705 -0.7096

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Energies

Energy Value Units
SCF Done: -1483.88677205 Eh
Zero-point correction 0.362664 Eh
Thermal correction to Energy 0.390263 Eh
Thermal correction to Enthalpy 0.391208 Eh
Thermal correction to Gibbs Free Energy 0.301628 Eh
Sum of electronic and zero-point Energies -1483.524108 Eh
Sum of electronic and thermal Energies -1483.496509 Eh
Sum of electronic and thermal Enthalpies -1483.495564 Eh
Sum of electronic and thermal Free Energies -1483.585144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5238 -5.3374 0.6088 5.3975

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5449 -140.4735 -159.7821 -8.2938 2.0705 -0.7096

JOB |

Energies

Energy Value Units
SCF Done: -1483.88677205 Eh

Energy Value Units
HF -1483.8867721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5238 -5.3374 0.6088 5.3975

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5450 -140.4735 -159.7821 -8.2938 2.0705 -0.7096

JOB |

Energies

Energy Value Units
SCF Done: -1483.88677205 Eh

Energy Value Units
HF -1483.8867721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5238 -5.3374 0.6088 5.3975

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5450 -140.4735 -159.7821 -8.2938 2.0705 -0.7096

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1483.98579504 Eh

Energy Value Units
HF -1483.985795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5972 -5.2168 0.6173 5.2871

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3745 -140.5833 -159.4400 -7.8759 1.9250 -0.6278

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