GENERAL INFO

Title: Sulfoxaflor_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353056
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H10F3N3OS
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: -1324.53286697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3029 -7.6745 0.4667 8.0262

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0162 -128.0677 -99.7514 -25.1587 11.9148 3.8939

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Energies

Energy Value Units
SCF Done: -1324.53286697 Eh
Zero-point correction 0.196801 Eh
Thermal correction to Energy 0.214224 Eh
Thermal correction to Enthalpy 0.215169 Eh
Thermal correction to Gibbs Free Energy 0.149789 Eh
Sum of electronic and zero-point Energies -1324.336066 Eh
Sum of electronic and thermal Energies -1324.318643 Eh
Sum of electronic and thermal Enthalpies -1324.317698 Eh
Sum of electronic and thermal Free Energies -1324.383078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3029 -7.6745 0.4667 8.0262

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0162 -128.0677 -99.7514 -25.1587 11.9148 3.8939

JOB |

Energies

Energy Value Units
SCF Done: -1324.53286697 Eh

Energy Value Units
HF -1324.532867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3029 -7.6745 0.4667 8.0262

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0162 -128.0677 -99.7514 -25.1587 11.9148 3.8939

JOB |

Energies

Energy Value Units
SCF Done: -1324.53286697 Eh

Energy Value Units
HF -1324.532867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3029 -7.6745 0.4667 8.0262

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0162 -128.0677 -99.7514 -25.1587 11.9148 3.8939

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1324.63290211 Eh

Energy Value Units
HF -1324.6329021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2718 -7.6755 0.3982 8.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6615 -127.4981 -99.1334 -25.4062 11.4477 3.7184

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