GENERAL INFO

Title: metconazole_cis_CONF27_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465068
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C17H23ClN3O
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: 1 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: -1361.51174569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.9350 -1.7205 -1.8929 16.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5898 -127.1755 -120.0347 11.6334 8.5557 -6.3312

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Energies

Energy Value Units
SCF Done: -1361.51174569 Eh
Zero-point correction 0.382484 Eh
Thermal correction to Energy 0.402841 Eh
Thermal correction to Enthalpy 0.403785 Eh
Thermal correction to Gibbs Free Energy 0.332654 Eh
Sum of electronic and zero-point Energies -1361.129262 Eh
Sum of electronic and thermal Energies -1361.108905 Eh
Sum of electronic and thermal Enthalpies -1361.107961 Eh
Sum of electronic and thermal Free Energies -1361.179092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.9350 -1.7205 -1.8929 16.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5898 -127.1755 -120.0347 11.6334 8.5557 -6.3312

JOB |

Energies

Energy Value Units
SCF Done: -1361.51174569 Eh

Energy Value Units
HF -1361.5117457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.9350 -1.7205 -1.8929 16.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5898 -127.1755 -120.0347 11.6334 8.5557 -6.3312

JOB |

Energies

Energy Value Units
SCF Done: -1361.51174569 Eh

Energy Value Units
HF -1361.5117457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.9350 -1.7205 -1.8929 16.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5898 -127.1755 -120.0347 11.6334 8.5557 -6.3312

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1361.57553881 Eh

Energy Value Units
HF -1361.5755388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0102 -1.7971 -1.9301 16.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8150 -126.8364 -119.8010 11.8751 8.4427 -6.1253

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