GENERAL INFO

Title: flufenoxystrobin_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424209
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

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Energies

Energy Value Units
SCF Done: -1794.73039328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1107 4.5141 -1.2206 5.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8910 -164.2927 -146.2606 8.3079 -12.7929 -4.1835

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Energies

Energy Value Units
SCF Done: -1794.73039328 Eh
Zero-point correction 0.316472 Eh
Thermal correction to Energy 0.341749 Eh
Thermal correction to Enthalpy 0.342693 Eh
Thermal correction to Gibbs Free Energy 0.259465 Eh
Sum of electronic and zero-point Energies -1794.413922 Eh
Sum of electronic and thermal Energies -1794.388644 Eh
Sum of electronic and thermal Enthalpies -1794.387700 Eh
Sum of electronic and thermal Free Energies -1794.470928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1107 4.5141 -1.2206 5.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8910 -164.2927 -146.2606 8.3079 -12.7929 -4.1835

JOB |

Energies

Energy Value Units
SCF Done: -1794.73039328 Eh

Energy Value Units
HF -1794.7303933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1107 4.5141 -1.2206 5.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8910 -164.2927 -146.2606 8.3079 -12.7929 -4.1835

JOB |

Energies

Energy Value Units
SCF Done: -1794.73039328 Eh

Energy Value Units
HF -1794.7303933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1107 4.5141 -1.2206 5.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8910 -164.2927 -146.2606 8.3079 -12.7929 -4.1835

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1794.82602532 Eh

Energy Value Units
HF -1794.8260253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0318 4.5607 -1.2545 5.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0008 -164.3387 -146.0216 8.4410 -12.6532 -3.7267

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