GENERAL INFO

Title: difenoconazole_RR_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466063
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C19H18Cl2N3O3
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: 1 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

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Energies

Energy Value Units
SCF Done: -2045.40718947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.9947 -2.0264 -0.1772 19.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8474 -150.5885 -148.9707 20.6767 -10.6035 5.9330

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Energies

Energy Value Units
SCF Done: -2045.40718947 Eh
Zero-point correction 0.347284 Eh
Thermal correction to Energy 0.370701 Eh
Thermal correction to Enthalpy 0.371645 Eh
Thermal correction to Gibbs Free Energy 0.291309 Eh
Sum of electronic and zero-point Energies -2045.059905 Eh
Sum of electronic and thermal Energies -2045.036488 Eh
Sum of electronic and thermal Enthalpies -2045.035544 Eh
Sum of electronic and thermal Free Energies -2045.115880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.9947 -2.0264 -0.1772 19.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8474 -150.5885 -148.9707 20.6767 -10.6035 5.9330

JOB |

Energies

Energy Value Units
SCF Done: -2045.40718947 Eh

Energy Value Units
HF -2045.4071895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.9947 -2.0264 -0.1772 19.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8474 -150.5885 -148.9707 20.6767 -10.6035 5.9330

JOB |

Energies

Energy Value Units
SCF Done: -2045.40718947 Eh

Energy Value Units
HF -2045.4071895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.9947 -2.0264 -0.1772 19.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8474 -150.5885 -148.9707 20.6767 -10.6035 5.9330

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2045.49750383 Eh

Energy Value Units
HF -2045.4975038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.0073 -2.0086 -0.2819 19.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8703 -150.1941 -148.5201 21.4796 -10.3847 5.6143

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