Title: /Bodsep_benzene nbo_d3h_benz_0_1_lt01_inp
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1483
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 -65.7933 eV
Kinetic Energy 114.8725 eV
Coulomb (Steric+OrbInt) Energy -44.7305 eV
XC Energy -77.8427 eV
Solvation -0.0309 eV
Dispersion Energy -0.0975 eV
Total Bonding Energy -73.6224 eV

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
2.53290074 0.00000697 0.00000002 2.52742240 -0.00000002 -5.06032314

Timing

Factor
Cpu 37.27
System 0.45
Elapsed 38.19

JOB | SCF Converged

Timing

Factor
Cpu 0.19
System 0.09
Elapsed 0.32


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