GENERAL INFO

Title: trifloxystrobin_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233551
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H19F3N2O4
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: -1483.88687917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5378 -5.3027 0.3935 5.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2866 -140.3589 -160.1530 -7.8436 1.3774 -1.2381

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Energies

Energy Value Units
SCF Done: -1483.88687917 Eh
Zero-point correction 0.362658 Eh
Thermal correction to Energy 0.390252 Eh
Thermal correction to Enthalpy 0.391196 Eh
Thermal correction to Gibbs Free Energy 0.301917 Eh
Sum of electronic and zero-point Energies -1483.524221 Eh
Sum of electronic and thermal Energies -1483.496627 Eh
Sum of electronic and thermal Enthalpies -1483.495683 Eh
Sum of electronic and thermal Free Energies -1483.584962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5378 -5.3027 0.3935 5.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2866 -140.3589 -160.1530 -7.8436 1.3774 -1.2381

JOB |

Energies

Energy Value Units
SCF Done: -1483.88687917 Eh

Energy Value Units
HF -1483.8868792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5378 -5.3027 0.3935 5.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2866 -140.3589 -160.1530 -7.8436 1.3774 -1.2381

JOB |

Energies

Energy Value Units
SCF Done: -1483.88687917 Eh

Energy Value Units
HF -1483.8868792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5378 -5.3027 0.3935 5.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2866 -140.3589 -160.1530 -7.8436 1.3774 -1.2381

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1483.98592932 Eh

Energy Value Units
HF -1483.9859293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6182 -5.1836 0.4059 5.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0903 -140.4828 -159.7989 -7.4287 1.2487 -1.1456

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