GENERAL INFO

Title: _W10O32__4-_BP86_Water_TZP_TMA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312927
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: 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: 2620.34672667
COSMO surface volume: 7168.77649318

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -532.100697 eV
Kinetic Energy 572.901859 eV
Coulomb (Steric+OrbInt) Energy -145.858600 eV
XC Energy -589.795842 eV
Solvation -6.336283 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -701.189571 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000043483
Orthogonalized Fragments: 0.00166304682218
SCF: 0.00383515799603

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
0.52510238 0.60916565 -0.71230435 0.937262

Quadrupole moment

XX YY ZZ XY XZ YZ
194.14970654 6.37969788 -3.73729151 190.39531207 15.97893424 -384.54501860

Timing

Factor
Cpu 10980.21344100
System 439.78251200
Elapsed 11639.10514712

Input file



Report data Creative Commons License
This HTML file Creative Commons License