GENERAL INFO

Title: Sulfoxaflor_CONF24_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353057
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: -1324.53286698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3044 -7.6745 0.4668 8.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0320 -128.0644 -99.7482 -25.1659 11.9161 3.8927

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Energies

Energy Value Units
SCF Done: -1324.53286698 Eh
Zero-point correction 0.196800 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 -1324.336067 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
-2.3044 -7.6745 0.4668 8.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0320 -128.0644 -99.7482 -25.1659 11.9161 3.8927

JOB |

Energies

Energy Value Units
SCF Done: -1324.53286698 Eh

Energy Value Units
HF -1324.532867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3044 -7.6745 0.4668 8.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0320 -128.0644 -99.7482 -25.1659 11.9161 3.8927

JOB |

Energies

Energy Value Units
SCF Done: -1324.53286698 Eh

Energy Value Units
HF -1324.532867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3044 -7.6745 0.4668 8.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0320 -128.0644 -99.7482 -25.1659 11.9161 3.8927

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1324.63289963 Eh

Energy Value Units
HF -1324.6328996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2733 -7.6754 0.3983 8.0149

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6774 -127.4947 -99.1305 -25.4133 11.4489 3.7171

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