GENERAL INFO

Title: fluoxastrobin_Z_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233744
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H16ClFN4O5
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: -1965.38126143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0565 2.9492 0.3979 5.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9294 -166.5851 -190.0302 9.2884 -9.0593 10.1145

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Energies

Energy Value Units
SCF Done: -1965.38126142 Eh
Zero-point correction 0.347733 Eh
Thermal correction to Energy 0.375078 Eh
Thermal correction to Enthalpy 0.376022 Eh
Thermal correction to Gibbs Free Energy 0.287685 Eh
Sum of electronic and zero-point Energies -1965.033529 Eh
Sum of electronic and thermal Energies -1965.006184 Eh
Sum of electronic and thermal Enthalpies -1965.005240 Eh
Sum of electronic and thermal Free Energies -1965.093577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0565 2.9492 0.3979 5.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9293 -166.5851 -190.0302 9.2884 -9.0593 10.1145

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Energies

Energy Value Units
SCF Done: -1965.38126143 Eh

Energy Value Units
HF -1965.3812614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0565 2.9492 0.3979 5.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9293 -166.5851 -190.0302 9.2884 -9.0593 10.1145

JOB |

Energies

Energy Value Units
SCF Done: -1965.38126143 Eh

Energy Value Units
HF -1965.3812614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0565 2.9492 0.3979 5.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9293 -166.5851 -190.0302 9.2884 -9.0593 10.1145

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1965.49388672 Eh

Energy Value Units
HF -1965.4938867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9514 2.6823 0.4738 4.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2847 -166.0504 -189.4136 9.0037 -8.7648 9.4387

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