GENERAL INFO

Title: difenoconazole_RR_CONF107_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432514
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

JOB |

Energies

Energy Value Units
SCF Done: -2044.97429595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8522 -2.7307 1.9332 5.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.7757 -179.1609 -157.0859 5.2618 -10.0463 -8.9256

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Energies

Energy Value Units
SCF Done: -2044.97429595 Eh
Zero-point correction 0.333476 Eh
Thermal correction to Energy 0.356065 Eh
Thermal correction to Enthalpy 0.357009 Eh
Thermal correction to Gibbs Free Energy 0.277715 Eh
Sum of electronic and zero-point Energies -2044.640820 Eh
Sum of electronic and thermal Energies -2044.618231 Eh
Sum of electronic and thermal Enthalpies -2044.617287 Eh
Sum of electronic and thermal Free Energies -2044.696581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8522 -2.7307 1.9332 5.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.7757 -179.1609 -157.0859 5.2618 -10.0463 -8.9256

JOB |

Energies

Energy Value Units
SCF Done: -2044.97429595 Eh

Energy Value Units
HF -2044.9742959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8522 -2.7307 1.9332 5.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.7757 -179.1609 -157.0859 5.2618 -10.0463 -8.9256

JOB |

Energies

Energy Value Units
SCF Done: -2044.97429595 Eh

Energy Value Units
HF -2044.9742959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8522 -2.7307 1.9332 5.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.7757 -179.1609 -157.0859 5.2618 -10.0463 -8.9256

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2045.06289638 Eh

Energy Value Units
HF -2045.0628964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7914 -2.5829 1.8850 5.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.1708 -178.4618 -156.9895 5.6687 -9.6478 -8.5482

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