GENERAL INFO

Title: saflufenacil_CONF80_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365245
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H17ClF4N4O5S
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: -2511.51723638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6025 -0.1130 6.7366 6.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3690 -215.7261 -212.6681 20.9728 9.2282 2.1026

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Energies

Energy Value Units
SCF Done: -2511.51723638 Eh
Zero-point correction 0.346203 Eh
Thermal correction to Energy 0.377672 Eh
Thermal correction to Enthalpy 0.378616 Eh
Thermal correction to Gibbs Free Energy 0.280261 Eh
Sum of electronic and zero-point Energies -2511.171034 Eh
Sum of electronic and thermal Energies -2511.139565 Eh
Sum of electronic and thermal Enthalpies -2511.138620 Eh
Sum of electronic and thermal Free Energies -2511.236975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6025 -0.1130 6.7366 6.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3690 -215.7261 -212.6681 20.9728 9.2282 2.1026

JOB |

Energies

Energy Value Units
SCF Done: -2511.51723638 Eh

Energy Value Units
HF -2511.5172364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6025 -0.1130 6.7366 6.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3690 -215.7261 -212.6681 20.9728 9.2282 2.1026

JOB |

Energies

Energy Value Units
SCF Done: -2511.51723638 Eh

Energy Value Units
HF -2511.5172364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6025 -0.1130 6.7366 6.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3690 -215.7261 -212.6681 20.9728 9.2282 2.1026

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2511.68975805 Eh

Energy Value Units
HF -2511.6897581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8053 -0.2625 6.6709 6.9159

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8365 -213.9672 -211.2804 20.4207 8.8670 2.1544

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