GENERAL INFO

Title: alpha-_W18O54(SeO3)2__22_BP86_Acetonitrile_TZP_TBA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312899
Program: AMS 2021.106
Author: Jacobs, Jake
Formula: C64H144N4O60Se2W18
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: 6717.81948657
COSMO surface volume: 18553.30920616

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -1321.288267 eV
Kinetic Energy 1489.455880 eV
Coulomb (Steric+OrbInt) Energy -401.163611 eV
XC Energy -1534.294507 eV
Solvation -8.593714 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -1775.884221 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000083130
Orthogonalized Fragments: 0.00396816494210
SCF: 0.01117265507537

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
2.17440766 1.08670776 -14.41820787 14.459103

Quadrupole moment

XX YY ZZ XY XZ YZ
568.58665142 -95.99935269 325.09932495 227.39443382 303.23346444 -795.98108523

Timing

Factor
Cpu 19309.59456000
System 904.48033100
Elapsed 20578.51495409

Input file



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