GENERAL INFO

Title: difenoconazole_RR_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466069
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: -2045.41704842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.9893 -3.3482 -1.3518 26.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.0552 -169.6326 -146.9089 -24.5640 -16.7161 3.6257

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Energies

Energy Value Units
SCF Done: -2045.41704842 Eh
Zero-point correction 0.346934 Eh
Thermal correction to Energy 0.370473 Eh
Thermal correction to Enthalpy 0.371417 Eh
Thermal correction to Gibbs Free Energy 0.289512 Eh
Sum of electronic and zero-point Energies -2045.070114 Eh
Sum of electronic and thermal Energies -2045.046575 Eh
Sum of electronic and thermal Enthalpies -2045.045631 Eh
Sum of electronic and thermal Free Energies -2045.127536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.9893 -3.3482 -1.3518 26.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.0552 -169.6326 -146.9089 -24.5640 -16.7161 3.6257

JOB |

Energies

Energy Value Units
SCF Done: -2045.41704842 Eh

Energy Value Units
HF -2045.4170484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.9893 -3.3482 -1.3518 26.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.0552 -169.6326 -146.9089 -24.5640 -16.7161 3.6257

JOB |

Energies

Energy Value Units
SCF Done: -2045.41704842 Eh

Energy Value Units
HF -2045.4170484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.9893 -3.3482 -1.3518 26.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.0552 -169.6326 -146.9089 -24.5640 -16.7161 3.6257

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2045.50733562 Eh

Energy Value Units
HF -2045.5073356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.9345 -3.2600 -1.4491 26.1787

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.3280 -168.6835 -146.8922 -25.0890 -16.8218 3.7030

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