Title: /monocopper monoCu_C3_uv
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3480
Program: ADF 2017
Author: Swart, Marcel
Formula: C18H18CuN6O2
Calculation type: Single point (Solvation)
Method(s): DFT ( S12g-x PBEc )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM


Atomic coordinates [Å]


Charge: 1
Multiplicity: 3
Spin polarization: 2

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 -254.1255 eV
Kinetic Energy 252.4294 eV
Coulomb (Steric+OrbInt) Energy -22.4701 eV
XC Energy -262.2117 eV
Solvation -1.7001 eV
Dispersion Energy -1.2005 eV
Total Bonding Energy -289.2784 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000012757
Orthogonalized Fragments: 0.00027040544660
SCF: 0.00039263906374

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps, both Spins

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)

quad-xx 10.33213109
quad-xy 8.10755324
quad-xz -2.41256598
quad-yy 1.45844430
quad-yz 8.43667206
quad-zz -11.79057539


exact expectation value
Total S2 (S squared) 2.00000 2.00396

Final Excitation Energies

Symmetry A
Excitation energies E in a.u. , dE wrt prev. cycle,oscillator strengths f in a.u.
Transition dipole moments mu (x,y,z) in a.u. (weak excitations are not printed)


Cpu 22429.23
System 128.63
Elapsed 22680.55

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