GENERAL INFO

Title: mefentrifluconazole_CONF42_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432144
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H15ClF3N3O2
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: -1769.82389860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3380 2.0332 6.5197 7.6015

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2597 -180.6624 -157.7543 -14.6047 -14.2037 -2.4421

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Energies

Energy Value Units
SCF Done: -1769.82389860 Eh
Zero-point correction 0.308538 Eh
Thermal correction to Energy 0.331734 Eh
Thermal correction to Enthalpy 0.332679 Eh
Thermal correction to Gibbs Free Energy 0.251654 Eh
Sum of electronic and zero-point Energies -1769.515361 Eh
Sum of electronic and thermal Energies -1769.492164 Eh
Sum of electronic and thermal Enthalpies -1769.491220 Eh
Sum of electronic and thermal Free Energies -1769.572245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3380 2.0332 6.5197 7.6015

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2597 -180.6624 -157.7543 -14.6047 -14.2037 -2.4421

JOB |

Energies

Energy Value Units
SCF Done: -1769.82389860 Eh

Energy Value Units
HF -1769.8238986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3380 2.0332 6.5197 7.6015

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2597 -180.6624 -157.7543 -14.6047 -14.2037 -2.4421

JOB |

Energies

Energy Value Units
SCF Done: -1769.82389860 Eh

Energy Value Units
HF -1769.8238986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3380 2.0332 6.5197 7.6015

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2597 -180.6624 -157.7543 -14.6047 -14.2037 -2.4421

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1769.91677702 Eh

Energy Value Units
HF -1769.916777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3853 1.9084 6.4287 7.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2504 -179.5836 -157.0464 -14.1417 -13.3497 -2.3043

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