GENERAL INFO

Title: _W10O32__4-_PBE0_Acetonitrile_TZP_TMA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327889
Program: AMS 2021.106
Author: Jacobs, Jake
Formula: C16H48N4O32W10
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBE0 == Not Default == )
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: 0
Multiplicity: 1

Solvation input

Solvent name: Acetonitrile
Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 2.76000 Å
Dielectric Constant (EPSL) 37.50000
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
COSMO surface area: 2415.30289062
COSMO surface volume: 7182.07493311

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -586.002940 eV
Kinetic Energy 891.740777 eV
Coulomb (Steric+OrbInt) Energy -353.006927 eV
XC Energy -843.804463 eV
Solvation -5.658801 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -896.732348 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000609690063
Orthogonalized Fragments: 0.00479627755850
SCF: 0.00717675912338

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

Dipole moment

X Y Z Total
0.54872357 0.17891089 -3.09289439 3.098065

Quadrupole moment

XX YY ZZ XY XZ YZ
190.71438259 5.56850326 -0.21686307 175.65684486 4.79251991 -366.37122745

Timing

Factor
Cpu 192398.41088600
System 4089.88121700
Elapsed 197927.55064511

Input file



Report data Creative Commons License
This HTML file Creative Commons License