GENERAL INFO

Title: alpha-_PW12O40__3-_PBE0_Water_TZP_TMA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327907
Program: AMS 2021.106
Author: Jacobs, Jake
Formula: C12H36N3O40PW12
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: Water
Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000 Å
Dielectric Constant (EPSL) 78.39000
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: 2471.01412400
COSMO surface volume: 6885.00179847

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -628.265841 eV
Kinetic Energy 915.883923 eV
Coulomb (Steric+OrbInt) Energy -334.928418 eV
XC Energy -857.802075 eV
Solvation -4.495514 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -909.607925 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000731794277
Orthogonalized Fragments: 0.00579413017731
SCF: 0.00742442202376

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
-1.90883143 8.81329237 2.14092215 9.069601

Quadrupole moment

XX YY ZZ XY XZ YZ
259.80417002 11.59059696 109.63269851 -9.17062109 -13.14896854 -250.63354893

Timing

Factor
Cpu 248480.73314600
System 6096.49172600
Elapsed 264781.98869705

Input file



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