GENERAL INFO

Title: difenoconazole_RS_CONF137_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432494
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2044.96769879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9788 -5.7008 -0.1871 6.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.3770 -173.1430 -156.3894 14.6471 -10.0383 -8.8092

JOB |

Energies

Energy Value Units
SCF Done: -2044.96769879 Eh
Zero-point correction 0.334076 Eh
Thermal correction to Energy 0.357307 Eh
Thermal correction to Enthalpy 0.358251 Eh
Thermal correction to Gibbs Free Energy 0.277370 Eh
Sum of electronic and zero-point Energies -2044.633623 Eh
Sum of electronic and thermal Energies -2044.610392 Eh
Sum of electronic and thermal Enthalpies -2044.609448 Eh
Sum of electronic and thermal Free Energies -2044.690329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9788 -5.7008 -0.1871 6.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.3770 -173.1430 -156.3894 14.6471 -10.0383 -8.8092

JOB |

Energies

Energy Value Units
SCF Done: -2044.96769879 Eh

Energy Value Units
HF -2044.9676988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9788 -5.7008 -0.1871 6.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.3770 -173.1430 -156.3894 14.6471 -10.0383 -8.8092

JOB |

Energies

Energy Value Units
SCF Done: -2044.96769879 Eh

Energy Value Units
HF -2044.9676988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9788 -5.7008 -0.1871 6.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.3770 -173.1430 -156.3894 14.6471 -10.0383 -8.8092

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2045.05575400 Eh

Energy Value Units
HF -2045.055754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9389 -5.7072 -0.2997 6.4264

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9198 -172.5908 -156.1607 13.8800 -9.8680 -8.3869

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