GENERAL INFO

Title: difenoconazole_RR_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466065
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: -2045.40692411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.0827 -2.3515 0.7777 19.2428

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8578 -152.1778 -147.6452 -22.3653 13.9897 6.1553

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Energies

Energy Value Units
SCF Done: -2045.40692411 Eh
Zero-point correction 0.346928 Eh
Thermal correction to Energy 0.369624 Eh
Thermal correction to Enthalpy 0.370568 Eh
Thermal correction to Gibbs Free Energy 0.292235 Eh
Sum of electronic and zero-point Energies -2045.059996 Eh
Sum of electronic and thermal Energies -2045.037300 Eh
Sum of electronic and thermal Enthalpies -2045.036356 Eh
Sum of electronic and thermal Free Energies -2045.114689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.0827 -2.3515 0.7777 19.2428

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8578 -152.1778 -147.6452 -22.3653 13.9897 6.1553

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Energies

Energy Value Units
SCF Done: -2045.40692411 Eh

Energy Value Units
HF -2045.4069241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.0827 -2.3515 0.7777 19.2428

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8578 -152.1778 -147.6452 -22.3653 13.9897 6.1553

JOB |

Energies

Energy Value Units
SCF Done: -2045.40692411 Eh

Energy Value Units
HF -2045.4069241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.0827 -2.3515 0.7777 19.2428

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8578 -152.1778 -147.6452 -22.3653 13.9897 6.1553

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2045.49719167 Eh

Energy Value Units
HF -2045.4971917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.1151 -2.3231 0.6498 19.2668

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8806 -151.6907 -147.2982 -23.1013 13.6852 5.8070

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