GENERAL INFO

Title: difenoconazole_RR_CONF101_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432515
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

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Energies

Energy Value Units
SCF Done: -2044.97479152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3795 1.3475 3.3214 4.9263

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.9830 -179.1902 -159.4559 0.7155 -11.4109 -4.9819

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Energies

Energy Value Units
SCF Done: -2044.97479152 Eh
Zero-point correction 0.333693 Eh
Thermal correction to Energy 0.357049 Eh
Thermal correction to Enthalpy 0.357993 Eh
Thermal correction to Gibbs Free Energy 0.277211 Eh
Sum of electronic and zero-point Energies -2044.641098 Eh
Sum of electronic and thermal Energies -2044.617743 Eh
Sum of electronic and thermal Enthalpies -2044.616798 Eh
Sum of electronic and thermal Free Energies -2044.697580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3795 1.3475 3.3214 4.9263

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.9830 -179.1902 -159.4559 0.7155 -11.4109 -4.9819

JOB |

Energies

Energy Value Units
SCF Done: -2044.97479152 Eh

Energy Value Units
HF -2044.9747915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3795 1.3475 3.3214 4.9263

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.9830 -179.1902 -159.4559 0.7155 -11.4109 -4.9819

JOB |

Energies

Energy Value Units
SCF Done: -2044.97479152 Eh

Energy Value Units
HF -2044.9747915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3795 1.3475 3.3214 4.9263

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.9830 -179.1902 -159.4559 0.7155 -11.4109 -4.9819

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2045.06350655 Eh

Energy Value Units
HF -2045.0635065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3509 1.2226 3.2195 4.8050

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8476 -178.3239 -159.4630 0.2367 -11.1917 -4.9252

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