GENERAL INFO

Title: difenoconazole_RS_CONF73_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432499
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H17Cl2N3O3
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: -2044.97480397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4289 1.0211 3.3916 4.9298

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.5325 -178.9918 -157.3147 -0.8386 -9.5548 -2.4171

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Energies

Energy Value Units
SCF Done: -2044.97480397 Eh
Zero-point correction 0.333905 Eh
Thermal correction to Energy 0.357214 Eh
Thermal correction to Enthalpy 0.358159 Eh
Thermal correction to Gibbs Free Energy 0.277151 Eh
Sum of electronic and zero-point Energies -2044.640899 Eh
Sum of electronic and thermal Energies -2044.617590 Eh
Sum of electronic and thermal Enthalpies -2044.616645 Eh
Sum of electronic and thermal Free Energies -2044.697653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4289 1.0211 3.3916 4.9298

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.5325 -178.9918 -157.3147 -0.8386 -9.5548 -2.4171

JOB |

Energies

Energy Value Units
SCF Done: -2044.97480397 Eh

Energy Value Units
HF -2044.974804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4289 1.0211 3.3916 4.9298

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.5325 -178.9918 -157.3147 -0.8386 -9.5548 -2.4171

JOB |

Energies

Energy Value Units
SCF Done: -2044.97480397 Eh

Energy Value Units
HF -2044.974804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4289 1.0211 3.3916 4.9298

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.5325 -178.9918 -157.3147 -0.8386 -9.5548 -2.4171

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2045.06340318 Eh

Energy Value Units
HF -2045.0634032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3733 1.1115 3.3053 4.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.0897 -178.2844 -157.3231 -0.4441 -9.2337 -2.3214

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