GENERAL INFO

Title: difenoconazole_RS_CONF84_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432496
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H17Cl2N3O3
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: -2044.97521006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9490 1.3402 1.7654 4.5285

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.2331 -169.1789 -163.8594 6.1265 9.8860 12.0550

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Energies

Energy Value Units
SCF Done: -2044.97521006 Eh
Zero-point correction 0.333575 Eh
Thermal correction to Energy 0.357003 Eh
Thermal correction to Enthalpy 0.357948 Eh
Thermal correction to Gibbs Free Energy 0.276817 Eh
Sum of electronic and zero-point Energies -2044.641635 Eh
Sum of electronic and thermal Energies -2044.618207 Eh
Sum of electronic and thermal Enthalpies -2044.617262 Eh
Sum of electronic and thermal Free Energies -2044.698393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9490 1.3402 1.7654 4.5285

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.2331 -169.1789 -163.8594 6.1265 9.8860 12.0550

JOB |

Energies

Energy Value Units
SCF Done: -2044.97521006 Eh

Energy Value Units
HF -2044.9752101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9490 1.3402 1.7654 4.5285

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.2331 -169.1789 -163.8594 6.1265 9.8860 12.0550

JOB |

Energies

Energy Value Units
SCF Done: -2044.97521006 Eh

Energy Value Units
HF -2044.9752101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9490 1.3402 1.7654 4.5285

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.2331 -169.1789 -163.8594 6.1265 9.8860 12.0550

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2045.06391425 Eh

Energy Value Units
HF -2045.0639142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9141 1.1640 1.7184 4.4304

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.7102 -168.7675 -163.5599 6.3199 9.5911 11.6470

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