GENERAL INFO

Title: _W10O32__4-_BP86_Acetonitrile_TZP_TMA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312924
Program: AMS 2021.106
Author: Jacobs, Jake
Formula: C16H48N4O32W10
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: 2515.92158130
COSMO surface volume: 7503.56408807

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -532.421596 eV
Kinetic Energy 572.286154 eV
Coulomb (Steric+OrbInt) Energy -145.138981 eV
XC Energy -589.899915 eV
Solvation -5.709387 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -700.883724 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000043492
Orthogonalized Fragments: 0.00148673830896
SCF: 0.00368621358362

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
1.18046241 1.06292639 0.31907327 1.109784

Quadrupole moment

XX YY ZZ XY XZ YZ
185.61375780 0.55158244 -5.12498764 183.15221228 11.41985665 -368.76597008

Timing

Factor
Cpu 19499.40379000
System 759.91325800
Elapsed 20651.54872799

Input file



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