GENERAL INFO

Title: difenoconazole_RR_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465034
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C19H18Cl2N3O3
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: -2045.40728317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.1490 -1.8466 -0.2850 19.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2705 -152.9370 -146.6328 21.7170 -8.6490 5.2576

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Energies

Energy Value Units
SCF Done: -2045.40728317 Eh
Zero-point correction 0.347332 Eh
Thermal correction to Energy 0.370739 Eh
Thermal correction to Enthalpy 0.371683 Eh
Thermal correction to Gibbs Free Energy 0.291667 Eh
Sum of electronic and zero-point Energies -2045.059951 Eh
Sum of electronic and thermal Energies -2045.036544 Eh
Sum of electronic and thermal Enthalpies -2045.035600 Eh
Sum of electronic and thermal Free Energies -2045.115616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.1490 -1.8466 -0.2850 19.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2705 -152.9370 -146.6328 21.7170 -8.6490 5.2576

JOB |

Energies

Energy Value Units
SCF Done: -2045.40728317 Eh

Energy Value Units
HF -2045.4072832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.1490 -1.8466 -0.2850 19.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2705 -152.9370 -146.6328 21.7170 -8.6490 5.2576

JOB |

Energies

Energy Value Units
SCF Done: -2045.40728317 Eh

Energy Value Units
HF -2045.4072832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.1490 -1.8466 -0.2850 19.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2705 -152.9370 -146.6328 21.7170 -8.6490 5.2576

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2045.49760195 Eh

Energy Value Units
HF -2045.4976019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.1685 -1.8136 -0.3991 19.2583

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2427 -152.4597 -146.3051 22.4054 -8.3490 4.9023

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