Title: /Bodsep_benzene bodsep_d3h_benz_0_1_lt2_09_inp
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1488
Program: ADF 2019
Author: Swart, Marcel
Formula: C6H6
Calculation type: Single point (Solvation)
Method(s): DFT ( S12g-x PBEc )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: 0
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 2.76000
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-10
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -42.7833 eV
Kinetic Energy 65.2631 eV
Coulomb (Steric+OrbInt) Energy -29.9304 eV
XC Energy -61.3202 eV
Solvation -0.4697 eV
Dispersion Energy -0.1280 eV
Total Bonding Energy -69.3685 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000000397
Orthogonalized Fragments: 0.00005836606247
SCF: 0.00020327454524

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

Quadrupole moment

XX YY ZZ XY XZ YZ
4.15978803 -0.00000098 0.00002830 4.15775784 -0.00000008 -8.31754587

Timing

Factor
Cpu 98.63
System 0.42
Elapsed 99.34


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