GENERAL INFO

Title: alpha-_W18O54(SeO3)2__4-_BP86_GO-PBE0_SP_Acetonitrile_TZP_TBA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327877
Program: AMS 2021.106
Author: Jacobs, Jake
Formula: C64H144N4O60Se2W18
Calculation type: Single point (Solvation)
Method(s): DFT ( PBE0 == Not Default == )
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å]

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: 6717.81948652
COSMO surface volume: 18553.30920572

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -1340.386550 eV
Kinetic Energy 1821.941226 eV
Coulomb (Steric+OrbInt) Energy -652.872149 eV
XC Energy -2059.880987 eV
Solvation -8.724192 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -2239.922660 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00001105961284
Orthogonalized Fragments: 0.01105866989051
SCF: 0.01879799487588

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
2.15253097 1.10784203 -14.38352881 14.426130

Quadrupole moment

XX YY ZZ XY XZ YZ
569.36653423 -94.81250588 325.47265676 226.01581563 302.86735583 -795.38234986

Timing

Factor
Cpu 19834.39064300
System 288.26228300
Elapsed 22488.95778584

Input file



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