GENERAL INFO

Title: flufenoxystrobin_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233770
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1794.73003234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6920 1.8809 -4.0536 7.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3354 -149.6134 -159.2862 7.3387 8.7597 1.3910

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Energies

Energy Value Units
SCF Done: -1794.73003234 Eh
Zero-point correction 0.316498 Eh
Thermal correction to Energy 0.341822 Eh
Thermal correction to Enthalpy 0.342766 Eh
Thermal correction to Gibbs Free Energy 0.258342 Eh
Sum of electronic and zero-point Energies -1794.413534 Eh
Sum of electronic and thermal Energies -1794.388211 Eh
Sum of electronic and thermal Enthalpies -1794.387266 Eh
Sum of electronic and thermal Free Energies -1794.471690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6920 1.8809 -4.0536 7.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3354 -149.6134 -159.2862 7.3387 8.7597 1.3910

JOB |

Energies

Energy Value Units
SCF Done: -1794.73003234 Eh

Energy Value Units
HF -1794.7300323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6920 1.8809 -4.0536 7.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3354 -149.6134 -159.2862 7.3387 8.7597 1.3910

JOB |

Energies

Energy Value Units
SCF Done: -1794.73003234 Eh

Energy Value Units
HF -1794.7300323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6920 1.8809 -4.0536 7.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3354 -149.6134 -159.2862 7.3387 8.7597 1.3910

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1794.82569903 Eh

Energy Value Units
HF -1794.825699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6628 1.9169 -4.1111 7.2555

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1753 -149.7134 -159.1048 7.3314 8.5445 1.7454

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