GENERAL INFO

Title: difenoconazole_RR_CONF41_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466067
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: -2045.40685956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.4424 -6.8373 -2.6919 18.9270

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9229 -154.3429 -145.5702 33.3268 19.1591 -2.7828

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Energies

Energy Value Units
SCF Done: -2045.40685956 Eh
Zero-point correction 0.347094 Eh
Thermal correction to Energy 0.370513 Eh
Thermal correction to Enthalpy 0.371457 Eh
Thermal correction to Gibbs Free Energy 0.290784 Eh
Sum of electronic and zero-point Energies -2045.059766 Eh
Sum of electronic and thermal Energies -2045.036347 Eh
Sum of electronic and thermal Enthalpies -2045.035403 Eh
Sum of electronic and thermal Free Energies -2045.116076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.4424 -6.8373 -2.6919 18.9270

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9230 -154.3429 -145.5702 33.3268 19.1591 -2.7828

JOB |

Energies

Energy Value Units
SCF Done: -2045.40685956 Eh

Energy Value Units
HF -2045.4068596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.4424 -6.8373 -2.6919 18.9270

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9229 -154.3429 -145.5702 33.3268 19.1591 -2.7828

JOB |

Energies

Energy Value Units
SCF Done: -2045.40685956 Eh

Energy Value Units
HF -2045.4068596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.4424 -6.8373 -2.6919 18.9270

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9229 -154.3429 -145.5702 33.3268 19.1591 -2.7828

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2045.49707125 Eh

Energy Value Units
HF -2045.4970712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.5222 -6.6718 -2.7237 18.9462

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8510 -153.7759 -145.3855 33.4945 19.6023 -2.5025

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