GENERAL INFO

Title: Pyrifluquinazon_CONF40_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351840
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H15F7N4O2
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: -1802.00694877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2030 1.5817 0.7533 4.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0853 -208.7513 -174.7861 -7.2268 -10.9186 -4.8312

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Energies

Energy Value Units
SCF Done: -1802.00694877 Eh
Zero-point correction 0.331830 Eh
Thermal correction to Energy 0.359475 Eh
Thermal correction to Enthalpy 0.360419 Eh
Thermal correction to Gibbs Free Energy 0.271821 Eh
Sum of electronic and zero-point Energies -1801.675119 Eh
Sum of electronic and thermal Energies -1801.647474 Eh
Sum of electronic and thermal Enthalpies -1801.646530 Eh
Sum of electronic and thermal Free Energies -1801.735128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2030 1.5817 0.7533 4.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0853 -208.7513 -174.7861 -7.2268 -10.9186 -4.8312

JOB |

Energies

Energy Value Units
SCF Done: -1802.00694877 Eh

Energy Value Units
HF -1802.0069488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2030 1.5817 0.7533 4.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0853 -208.7513 -174.7861 -7.2268 -10.9186 -4.8312

JOB |

Energies

Energy Value Units
SCF Done: -1802.00694877 Eh

Energy Value Units
HF -1802.0069488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2030 1.5817 0.7533 4.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0853 -208.7513 -174.7861 -7.2268 -10.9186 -4.8312

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1802.12643995 Eh

Energy Value Units
HF -1802.1264399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0233 1.5982 0.7999 4.4024

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1120 -207.4080 -173.9764 -7.2493 -10.9461 -4.7689

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