GENERAL INFO

Title: saflufenacil_CONF81_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365240
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2511.51549452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2711 4.4432 1.2106 5.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9457 -204.8045 -216.2026 -21.8940 -37.0400 -6.7808

JOB |

Energies

Energy Value Units
SCF Done: -2511.51549452 Eh
Zero-point correction 0.346613 Eh
Thermal correction to Energy 0.377711 Eh
Thermal correction to Enthalpy 0.378655 Eh
Thermal correction to Gibbs Free Energy 0.282501 Eh
Sum of electronic and zero-point Energies -2511.168882 Eh
Sum of electronic and thermal Energies -2511.137784 Eh
Sum of electronic and thermal Enthalpies -2511.136840 Eh
Sum of electronic and thermal Free Energies -2511.232993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2711 4.4432 1.2106 5.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9457 -204.8045 -216.2026 -21.8941 -37.0400 -6.7808

JOB |

Energies

Energy Value Units
SCF Done: -2511.51549452 Eh

Energy Value Units
HF -2511.5154945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2711 4.4432 1.2106 5.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9457 -204.8045 -216.2026 -21.8941 -37.0400 -6.7808

JOB |

Energies

Energy Value Units
SCF Done: -2511.51549452 Eh

Energy Value Units
HF -2511.5154945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2711 4.4432 1.2106 5.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9457 -204.8045 -216.2026 -21.8940 -37.0400 -6.7808

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2511.68733647 Eh

Energy Value Units
HF -2511.6873365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4045 4.3966 1.0510 5.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5073 -203.1573 -214.9707 -21.5747 -36.1012 -6.5157

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