Title: V_Int4_Lig
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66316
Program: ADF 2016
Author: Garay Ruiz, Diego
Formula: C29H38NO6SV
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: 0

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 3.17000
Minimum Radius for new sphere (RMINSOLV) 0.50000
Overlapping Factor (OFAC) 0.80000
Dielectric Constant (EPSL) 4.80000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-08
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -360.5250 eV
Kinetic Energy 414.0318 eV
Coulomb (Steric+OrbInt) Energy -92.5463 eV
XC Energy -423.4819 eV
Solvation -0.5700 eV
Dispersion Energy -1.9654 eV
Total Bonding Energy -465.0567 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000007978
Orthogonalized Fragments: 0.00008744059392
SCF: 0.00017521505190

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
14.48900066 58.44365462 -12.99452664 -31.05893032 9.26459676 16.56992966

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 16.289498 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.954 37.563 169.058 251.575
Internal Energy (kcal.mol-1): 0.889 0.889 400.827 402.604
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 155.067 161.029
G (kJ.mol-1 // kcal.mol-1) -43498 // -10396.3


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