GENERAL INFO

Title: mefentrifluconazole_CONF40_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432145
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H15ClF3N3O2
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: -1769.82390765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1222 2.0057 6.6449 7.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2792 -179.6081 -157.5030 -13.9500 -14.7069 -2.7217

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Energies

Energy Value Units
SCF Done: -1769.82390765 Eh
Zero-point correction 0.308565 Eh
Thermal correction to Energy 0.330808 Eh
Thermal correction to Enthalpy 0.331752 Eh
Thermal correction to Gibbs Free Energy 0.254912 Eh
Sum of electronic and zero-point Energies -1769.515343 Eh
Sum of electronic and thermal Energies -1769.493100 Eh
Sum of electronic and thermal Enthalpies -1769.492156 Eh
Sum of electronic and thermal Free Energies -1769.568996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1222 2.0057 6.6449 7.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2792 -179.6081 -157.5030 -13.9500 -14.7069 -2.7217

JOB |

Energies

Energy Value Units
SCF Done: -1769.82390765 Eh

Energy Value Units
HF -1769.8239076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1222 2.0057 6.6449 7.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2792 -179.6081 -157.5030 -13.9500 -14.7069 -2.7217

JOB |

Energies

Energy Value Units
SCF Done: -1769.82390765 Eh

Energy Value Units
HF -1769.8239076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1222 2.0057 6.6449 7.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2792 -179.6081 -157.5030 -13.9500 -14.7069 -2.7217

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1769.91679221 Eh

Energy Value Units
HF -1769.9167922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1640 1.8887 6.5515 7.5166

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2206 -178.5482 -156.8108 -13.4683 -13.8466 -2.5507

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