GENERAL INFO

Title: difenoconazole_RR_CONF49_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432509
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: -2044.96713371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7036 -5.0382 -1.6296 5.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2828 -170.4809 -166.6138 -19.0951 -1.6825 10.2646

JOB |

Energies

Energy Value Units
SCF Done: -2044.96713371 Eh
Zero-point correction 0.334156 Eh
Thermal correction to Energy 0.357420 Eh
Thermal correction to Enthalpy 0.358365 Eh
Thermal correction to Gibbs Free Energy 0.277076 Eh
Sum of electronic and zero-point Energies -2044.632978 Eh
Sum of electronic and thermal Energies -2044.609713 Eh
Sum of electronic and thermal Enthalpies -2044.608769 Eh
Sum of electronic and thermal Free Energies -2044.690057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7036 -5.0382 -1.6296 5.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2828 -170.4809 -166.6138 -19.0951 -1.6825 10.2646

JOB |

Energies

Energy Value Units
SCF Done: -2044.96713371 Eh

Energy Value Units
HF -2044.9671337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7036 -5.0382 -1.6296 5.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2828 -170.4809 -166.6138 -19.0951 -1.6825 10.2646

JOB |

Energies

Energy Value Units
SCF Done: -2044.96713371 Eh

Energy Value Units
HF -2044.9671337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7036 -5.0382 -1.6296 5.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2828 -170.4809 -166.6138 -19.0951 -1.6825 10.2646

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2045.05542801 Eh

Energy Value Units
HF -2045.055428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6317 -4.8812 -1.6409 5.1883

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9080 -170.1768 -166.1136 -18.9213 -1.0506 9.8097

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