Title: /Solvent_Toluene/V2_O2 V2_O2
Browse item: https://www.iochem-bd.org:443/handle/10/2240
Program: ADF 2016
Author: González Fabra, Joan: Institute of Chemical Research of Catalonia
Formula: C 42 H 24 Cl 12 N 2 O 8 V 2
Calculation type: Single point (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 3.48000
Minimum Radius for new sphere (RMINSOLV) 0.50000
Overlapping Factor (OFAC) 0.80000
Dielectric Constant (EPSL) 2.38000
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

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -558.7012 eV
Kinetic Energy 516.8520 eV
Coulomb (Steric+OrbInt) Energy 11.4239 eV
XC Energy -549.4129 eV
Solvation -0.3972 eV
Dispersion Energy -3.1143 eV
Total Bonding Energy -583.3498 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000017540
Orthogonalized Fragments: 0.00003051491092
SCF: 0.00001602730632

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)

quad-xx -57.25054284
quad-xy -1.64744709
quad-xz 4.61551671
quad-yy 55.45706371
quad-yz -42.11329677
quad-zz 1.79347913

S**2

exact expectation value
Total S2 (S squared) 2.00000 2.03510


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