Title: V_Int0_Displ
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66292
Program: ADF 2016
Author: Garay Ruiz, Diego
Formula: C30H41N2O6V
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 -378.7760 eV
Kinetic Energy 436.3825 eV
Coulomb (Steric+OrbInt) Energy -98.9550 eV
XC Energy -446.7358 eV
Solvation -0.6933 eV
Dispersion Energy -2.0458 eV
Total Bonding Energy -490.8236 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000008060
Orthogonalized Fragments: 0.00007826360439
SCF: 0.00018141722098

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
9.79428930 31.12359283 27.43214024 14.22164848 -20.98237247 -24.01593777

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 17.541355 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.939 37.562 154.868 237.368
Internal Energy (kcal.mol-1): 0.889 0.889 428.334 430.112
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 153.472 159.434
G (kJ.mol-1 // kcal.mol-1) -45851.3 // -10958.7


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