GENERAL INFO

Title: epyrifenacil_CONF27_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365422
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H16ClF4N3O6
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: -2285.68892992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4237 -1.8959 6.5926 7.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8044 -216.6407 -208.2337 7.5224 -0.0327 -20.3270

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Energies

Energy Value Units
SCF Done: -2285.68892992 Eh
Zero-point correction 0.357173 Eh
Thermal correction to Energy 0.388572 Eh
Thermal correction to Enthalpy 0.389516 Eh
Thermal correction to Gibbs Free Energy 0.291900 Eh
Sum of electronic and zero-point Energies -2285.331757 Eh
Sum of electronic and thermal Energies -2285.300358 Eh
Sum of electronic and thermal Enthalpies -2285.299414 Eh
Sum of electronic and thermal Free Energies -2285.397030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4237 -1.8959 6.5926 7.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8044 -216.6406 -208.2337 7.5224 -0.0327 -20.3270

JOB |

Energies

Energy Value Units
SCF Done: -2285.68892992 Eh

Energy Value Units
HF -2285.6889299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4237 -1.8959 6.5926 7.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8044 -216.6406 -208.2337 7.5224 -0.0327 -20.3270

JOB |

Energies

Energy Value Units
SCF Done: -2285.68892992 Eh

Energy Value Units
HF -2285.6889299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4237 -1.8959 6.5926 7.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8044 -216.6406 -208.2337 7.5224 -0.0327 -20.3270

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2285.82046795 Eh

Energy Value Units
HF -2285.8204679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4977 -1.6993 6.5273 7.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1587 -216.1079 -207.7679 7.2715 0.1816 -20.2313

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