GENERAL INFO

Title: Cyantraniliprole_CONF81_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348211
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H14BrClN6O2
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: -4246.18201361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3420 1.3572 1.7278 2.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.1317 -127.2907 -198.2587 -0.5085 -1.2790 2.8824

JOB |

Energies

Energy Value Units
SCF Done: -4246.18201361 Eh
Zero-point correction 0.308620 Eh
Thermal correction to Energy 0.335062 Eh
Thermal correction to Enthalpy 0.336006 Eh
Thermal correction to Gibbs Free Energy 0.249352 Eh
Sum of electronic and zero-point Energies -4245.873394 Eh
Sum of electronic and thermal Energies -4245.846952 Eh
Sum of electronic and thermal Enthalpies -4245.846007 Eh
Sum of electronic and thermal Free Energies -4245.932662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3420 1.3572 1.7278 2.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.1317 -127.2907 -198.2587 -0.5085 -1.2790 2.8824

JOB |

Energies

Energy Value Units
SCF Done: -4246.18201361 Eh

Energy Value Units
HF -4246.1820136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3420 1.3572 1.7278 2.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.1317 -127.2907 -198.2587 -0.5085 -1.2790 2.8824

JOB |

Energies

Energy Value Units
SCF Done: -4246.18201361 Eh

Energy Value Units
HF -4246.1820136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3420 1.3572 1.7278 2.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.1317 -127.2907 -198.2587 -0.5085 -1.2790 2.8824

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4246.27486404 Eh

Energy Value Units
HF -4246.274864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4417 1.3509 1.6835 2.2032

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.0738 -128.0486 -197.4741 -0.7148 -1.3633 2.9409

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