GENERAL INFO

Title: difenoconazole_RR_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466068
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: -2045.41725339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.1119 -4.9147 1.0917 25.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.1066 -145.9266 -158.4485 42.9262 -11.5820 8.3155

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Energies

Energy Value Units
SCF Done: -2045.41725339 Eh
Zero-point correction 0.347088 Eh
Thermal correction to Energy 0.370545 Eh
Thermal correction to Enthalpy 0.371489 Eh
Thermal correction to Gibbs Free Energy 0.290779 Eh
Sum of electronic and zero-point Energies -2045.070165 Eh
Sum of electronic and thermal Energies -2045.046708 Eh
Sum of electronic and thermal Enthalpies -2045.045764 Eh
Sum of electronic and thermal Free Energies -2045.126474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.1119 -4.9147 1.0917 25.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.1066 -145.9266 -158.4485 42.9262 -11.5820 8.3155

JOB |

Energies

Energy Value Units
SCF Done: -2045.41725339 Eh

Energy Value Units
HF -2045.4172534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.1119 -4.9147 1.0917 25.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.1066 -145.9266 -158.4485 42.9262 -11.5820 8.3155

JOB |

Energies

Energy Value Units
SCF Done: -2045.41725339 Eh

Energy Value Units
HF -2045.4172534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.1119 -4.9147 1.0917 25.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.1066 -145.9266 -158.4485 42.9262 -11.5820 8.3155

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2045.50756436 Eh

Energy Value Units
HF -2045.5075644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.0511 -4.8564 0.9577 25.5354

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.1138 -145.5597 -157.9359 43.4548 -11.3071 7.9414

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