GENERAL INFO

Title: alpha-_PW12O40__3-_BP86_Acetonitrile_TZP_TBA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312952
Program: AMS 2021.106
Author: Jacobs, Jake
Formula: C48H108N3O40PW12
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( Becke88 Perdew86 )
VWN
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: 4552.93679972
COSMO surface volume: 13429.53910773

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -953.201993 eV
Kinetic Energy 1094.181336 eV
Coulomb (Steric+OrbInt) Energy -306.824080 eV
XC Energy -1116.118597 eV
Solvation -4.321469 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -1286.284800 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000055907
Orthogonalized Fragments: 0.00286540824646
SCF: 0.00836654180325

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
-1.58490846 8.84163940 -0.68824737 8.868386

Quadrupole moment

XX YY ZZ XY XZ YZ
211.82536706 87.47428234 194.74326147 171.40251474 -13.65776798 -383.22788180

Timing

Factor
Cpu 36603.45257500
System 1501.66341000
Elapsed 38722.98945189

Input file



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