GENERAL INFO

Title: difenoconazole_RS_CONF157_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432493
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: -2044.96758650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3797 -2.9399 0.6126 6.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.5909 -176.5042 -157.9727 6.3545 -10.2740 -11.9278

JOB |

Energies

Energy Value Units
SCF Done: -2044.96758650 Eh
Zero-point correction 0.334070 Eh
Thermal correction to Energy 0.357324 Eh
Thermal correction to Enthalpy 0.358268 Eh
Thermal correction to Gibbs Free Energy 0.277102 Eh
Sum of electronic and zero-point Energies -2044.633516 Eh
Sum of electronic and thermal Energies -2044.610263 Eh
Sum of electronic and thermal Enthalpies -2044.609319 Eh
Sum of electronic and thermal Free Energies -2044.690484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3797 -2.9399 0.6126 6.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.5910 -176.5042 -157.9727 6.3545 -10.2740 -11.9278

JOB |

Energies

Energy Value Units
SCF Done: -2044.96758650 Eh

Energy Value Units
HF -2044.9675865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3797 -2.9399 0.6126 6.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.5910 -176.5042 -157.9727 6.3545 -10.2740 -11.9278

JOB |

Energies

Energy Value Units
SCF Done: -2044.96758650 Eh

Energy Value Units
HF -2044.9675865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3797 -2.9399 0.6126 6.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.5910 -176.5042 -157.9727 6.3545 -10.2740 -11.9278

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2045.05563649 Eh

Energy Value Units
HF -2045.0556365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2974 -2.7695 0.5435 6.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.0549 -175.9442 -157.7622 6.7362 -9.9208 -11.5565

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