GENERAL INFO

Title: blasticidin-S_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446274
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H27N8O5
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3

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

JOB |

Energies

Energy Value Units
SCF Done: -1478.63109370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3588 7.0988 -1.7113 15.2243

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4122 -126.0455 -165.7423 -27.3757 48.9733 8.1583

JOB |

Energies

Energy Value Units
SCF Done: -1478.63109370 Eh


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