GENERAL INFO

Title: difenoconazole_RS_CONF74_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432498
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: -2044.97502641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5224 5.5651 -0.7476 5.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.7005 -172.6097 -159.6168 15.6584 7.5666 7.3523

JOB |

Energies

Energy Value Units
SCF Done: -2044.97502641 Eh
Zero-point correction 0.333555 Eh
Thermal correction to Energy 0.357012 Eh
Thermal correction to Enthalpy 0.357956 Eh
Thermal correction to Gibbs Free Energy 0.276565 Eh
Sum of electronic and zero-point Energies -2044.641472 Eh
Sum of electronic and thermal Energies -2044.618014 Eh
Sum of electronic and thermal Enthalpies -2044.617070 Eh
Sum of electronic and thermal Free Energies -2044.698461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5224 5.5651 -0.7476 5.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.7005 -172.6097 -159.6168 15.6584 7.5666 7.3523

JOB |

Energies

Energy Value Units
SCF Done: -2044.97502641 Eh

Energy Value Units
HF -2044.9750264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5224 5.5651 -0.7476 5.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.7005 -172.6097 -159.6168 15.6584 7.5666 7.3523

JOB |

Energies

Energy Value Units
SCF Done: -2044.97502641 Eh

Energy Value Units
HF -2044.9750264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5224 5.5651 -0.7476 5.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.7005 -172.6097 -159.6168 15.6584 7.5666 7.3523

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2045.06378139 Eh

Energy Value Units
HF -2045.0637814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5537 5.5697 -0.8074 5.8384

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5295 -172.0704 -159.3113 14.8301 7.3702 6.9836

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