GENERAL INFO

Title: fluxapyroxad_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250968
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H12F5N3O
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

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Energies

Energy Value Units
SCF Done: -1432.28272530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0068 -1.9346 3.1106 7.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9642 -142.1131 -153.3830 25.7018 -2.6348 -7.1036

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Energies

Energy Value Units
SCF Done: -1432.28272530 Eh
Zero-point correction 0.275364 Eh
Thermal correction to Energy 0.298578 Eh
Thermal correction to Enthalpy 0.299522 Eh
Thermal correction to Gibbs Free Energy 0.219156 Eh
Sum of electronic and zero-point Energies -1432.007361 Eh
Sum of electronic and thermal Energies -1431.984147 Eh
Sum of electronic and thermal Enthalpies -1431.983203 Eh
Sum of electronic and thermal Free Energies -1432.063569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0068 -1.9346 3.1106 7.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9642 -142.1131 -153.3830 25.7018 -2.6348 -7.1036

JOB |

Energies

Energy Value Units
SCF Done: -1432.28272530 Eh

Energy Value Units
HF -1432.2827253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0068 -1.9346 3.1106 7.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9642 -142.1131 -153.3830 25.7018 -2.6348 -7.1036

JOB |

Energies

Energy Value Units
SCF Done: -1432.28272530 Eh

Energy Value Units
HF -1432.2827253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0068 -1.9346 3.1106 7.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9642 -142.1131 -153.3830 25.7018 -2.6348 -7.1036

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1432.37680794 Eh

Energy Value Units
HF -1432.3768079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9068 -2.1383 3.0869 7.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.6498 -141.6281 -152.5407 24.6566 -2.7101 -6.7735

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