GENERAL INFO

Title: difenoconazole_RR_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466066
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: -2045.40703288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.2043 -2.6501 0.6557 19.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1614 -151.3063 -148.1866 -23.8089 13.6058 5.8662

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Energies

Energy Value Units
SCF Done: -2045.40703288 Eh
Zero-point correction 0.347098 Eh
Thermal correction to Energy 0.370612 Eh
Thermal correction to Enthalpy 0.371556 Eh
Thermal correction to Gibbs Free Energy 0.290894 Eh
Sum of electronic and zero-point Energies -2045.059935 Eh
Sum of electronic and thermal Energies -2045.036421 Eh
Sum of electronic and thermal Enthalpies -2045.035476 Eh
Sum of electronic and thermal Free Energies -2045.116139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.2043 -2.6501 0.6557 19.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1614 -151.3063 -148.1866 -23.8089 13.6058 5.8662

JOB |

Energies

Energy Value Units
SCF Done: -2045.40703288 Eh

Energy Value Units
HF -2045.4070329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.2043 -2.6501 0.6557 19.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1614 -151.3063 -148.1866 -23.8089 13.6058 5.8662

JOB |

Energies

Energy Value Units
SCF Done: -2045.40703288 Eh

Energy Value Units
HF -2045.4070329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.2043 -2.6501 0.6557 19.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1614 -151.3063 -148.1866 -23.8089 13.6058 5.8662

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2045.49724558 Eh

Energy Value Units
HF -2045.4972456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.2347 -2.6192 0.5294 19.4194

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1682 -150.8217 -147.8420 -24.5169 13.2983 5.5144

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