GENERAL INFO

Title: Sulfoxaflor_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353058
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: -1324.53200852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0559 -13.2093 1.4531 13.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5282 -121.3530 -103.3262 15.6628 -0.3136 4.8460

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Energies

Energy Value Units
SCF Done: -1324.53200852 Eh
Zero-point correction 0.196806 Eh
Thermal correction to Energy 0.214271 Eh
Thermal correction to Enthalpy 0.215216 Eh
Thermal correction to Gibbs Free Energy 0.149991 Eh
Sum of electronic and zero-point Energies -1324.335203 Eh
Sum of electronic and thermal Energies -1324.317737 Eh
Sum of electronic and thermal Enthalpies -1324.316793 Eh
Sum of electronic and thermal Free Energies -1324.382018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0559 -13.2093 1.4531 13.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5282 -121.3530 -103.3262 15.6628 -0.3136 4.8460

JOB |

Energies

Energy Value Units
SCF Done: -1324.53200852 Eh

Energy Value Units
HF -1324.5320085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0559 -13.2093 1.4531 13.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5282 -121.3530 -103.3262 15.6628 -0.3136 4.8460

JOB |

Energies

Energy Value Units
SCF Done: -1324.53200852 Eh

Energy Value Units
HF -1324.5320085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0559 -13.2093 1.4531 13.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5282 -121.3530 -103.3262 15.6628 -0.3136 4.8460

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1324.63193105 Eh

Energy Value Units
HF -1324.631931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9950 -13.0374 1.2762 13.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3032 -120.8498 -102.5399 16.0691 -0.1036 4.6350

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