GENERAL INFO

Title: triticonazole_Z_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431715
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H20ClN3O
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: -1359.85235495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2672 -2.5104 -3.4834 6.0535

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6788 -144.5777 -135.8256 -2.6866 -13.3966 11.7543

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Energies

Energy Value Units
SCF Done: -1359.85235495 Eh
Zero-point correction 0.345501 Eh
Thermal correction to Energy 0.365328 Eh
Thermal correction to Enthalpy 0.366272 Eh
Thermal correction to Gibbs Free Energy 0.295424 Eh
Sum of electronic and zero-point Energies -1359.506854 Eh
Sum of electronic and thermal Energies -1359.487027 Eh
Sum of electronic and thermal Enthalpies -1359.486083 Eh
Sum of electronic and thermal Free Energies -1359.556931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2672 -2.5104 -3.4834 6.0535

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6788 -144.5777 -135.8256 -2.6866 -13.3966 11.7543

JOB |

Energies

Energy Value Units
SCF Done: -1359.85235495 Eh

Energy Value Units
HF -1359.8523549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2672 -2.5104 -3.4834 6.0535

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6788 -144.5777 -135.8256 -2.6866 -13.3966 11.7543

JOB |

Energies

Energy Value Units
SCF Done: -1359.85235495 Eh

Energy Value Units
HF -1359.8523549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2672 -2.5104 -3.4834 6.0535

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6788 -144.5777 -135.8256 -2.6866 -13.3966 11.7543

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1359.91615454 Eh

Energy Value Units
HF -1359.9161545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3059 -2.4918 -3.3856 6.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6425 -144.2075 -135.4733 -2.6755 -13.1130 11.3814

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