GENERAL INFO

Title: difenoconazole_RR_CONF85_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432512
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: -2044.97477832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8184 -0.0021 3.0814 4.1759

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3086 -176.5938 -159.5630 2.4157 -9.4533 -7.1329

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Energies

Energy Value Units
SCF Done: -2044.97477832 Eh
Zero-point correction 0.333690 Eh
Thermal correction to Energy 0.357127 Eh
Thermal correction to Enthalpy 0.358071 Eh
Thermal correction to Gibbs Free Energy 0.276582 Eh
Sum of electronic and zero-point Energies -2044.641089 Eh
Sum of electronic and thermal Energies -2044.617651 Eh
Sum of electronic and thermal Enthalpies -2044.616707 Eh
Sum of electronic and thermal Free Energies -2044.698196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8184 -0.0021 3.0814 4.1759

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3086 -176.5938 -159.5630 2.4157 -9.4533 -7.1329

JOB |

Energies

Energy Value Units
SCF Done: -2044.97477832 Eh

Energy Value Units
HF -2044.9747783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8184 -0.0021 3.0814 4.1759

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3086 -176.5938 -159.5630 2.4157 -9.4533 -7.1329

JOB |

Energies

Energy Value Units
SCF Done: -2044.97477832 Eh

Energy Value Units
HF -2044.9747783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8184 -0.0021 3.0814 4.1759

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3086 -176.5938 -159.5630 2.4157 -9.4533 -7.1329

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2045.06340295 Eh

Energy Value Units
HF -2045.063403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7938 0.1232 3.0291 4.1226

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9722 -175.9589 -159.4775 2.6942 -9.0937 -6.8730

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