GENERAL INFO

Title: Flupyradifurone_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353121
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H11ClF2N2O2
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: -1384.07884249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7909 -8.0004 6.0240 10.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2177 -156.6880 -111.6040 17.1021 7.9097 4.1105

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Energies

Energy Value Units
SCF Done: -1384.07884249 Eh
Zero-point correction 0.221329 Eh
Thermal correction to Energy 0.238090 Eh
Thermal correction to Enthalpy 0.239034 Eh
Thermal correction to Gibbs Free Energy 0.173556 Eh
Sum of electronic and zero-point Energies -1383.857513 Eh
Sum of electronic and thermal Energies -1383.840752 Eh
Sum of electronic and thermal Enthalpies -1383.839808 Eh
Sum of electronic and thermal Free Energies -1383.905287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7909 -8.0004 6.0240 10.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2177 -156.6880 -111.6040 17.1021 7.9097 4.1105

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Energies

Energy Value Units
SCF Done: -1384.07884249 Eh

Energy Value Units
HF -1384.0788425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7909 -8.0004 6.0240 10.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2177 -156.6880 -111.6040 17.1021 7.9097 4.1105

JOB |

Energies

Energy Value Units
SCF Done: -1384.07884249 Eh

Energy Value Units
HF -1384.0788425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7909 -8.0004 6.0240 10.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2177 -156.6880 -111.6040 17.1021 7.9097 4.1105

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1384.14507357 Eh

Energy Value Units
HF -1384.1450736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7710 -7.9483 5.9552 10.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5944 -155.1009 -111.1450 17.2413 7.4847 4.2095

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