GENERAL INFO

Title: difenoconazole_RR_CONF93_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432506
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: -2044.96772114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4845 4.3901 3.3298 5.7066

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0412 -171.1168 -157.9670 -2.2249 -17.9834 -6.3315

JOB |

Energies

Energy Value Units
SCF Done: -2044.96772114 Eh
Zero-point correction 0.333727 Eh
Thermal correction to Energy 0.357075 Eh
Thermal correction to Enthalpy 0.358019 Eh
Thermal correction to Gibbs Free Energy 0.277303 Eh
Sum of electronic and zero-point Energies -2044.633994 Eh
Sum of electronic and thermal Energies -2044.610646 Eh
Sum of electronic and thermal Enthalpies -2044.609702 Eh
Sum of electronic and thermal Free Energies -2044.690418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4845 4.3901 3.3298 5.7066

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0412 -171.1168 -157.9670 -2.2249 -17.9834 -6.3315

JOB |

Energies

Energy Value Units
SCF Done: -2044.96772114 Eh

Energy Value Units
HF -2044.9677211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4845 4.3901 3.3298 5.7066

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0412 -171.1168 -157.9670 -2.2249 -17.9834 -6.3315

JOB |

Energies

Energy Value Units
SCF Done: -2044.96772114 Eh

Energy Value Units
HF -2044.9677211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4845 4.3901 3.3298 5.7066

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0412 -171.1168 -157.9670 -2.2249 -17.9834 -6.3315

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2045.05593111 Eh

Energy Value Units
HF -2045.0559311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4740 4.4745 3.2227 5.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9618 -170.3662 -157.9796 -1.8366 -17.4663 -6.3057

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