Title: /Subs_Diol/V_Product V_Product
Browse item: https://www.iochem-bd.org:443/handle/10/2253
Program: ADF 2016
Author: González Fabra, Joan: Institute of Chemical Research of Catalonia
Formula: C 27 H 24 Cl 6 N 1 O 5 V 1
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM


Atomic coordinates [Å]



Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000
Minimum Radius for new sphere (RMINSOLV) 0.50000
Overlapping Factor (OFAC) 0.80000
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

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -347.0590 eV
Kinetic Energy 327.3331 eV
Coulomb (Steric+OrbInt) Energy -7.0664 eV
XC Energy -366.2159 eV
Solvation -0.8551 eV
Dispersion Energy -1.8838 eV
Total Bonding Energy -395.7471 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000009597
Orthogonalized Fragments: 0.00076175840028
SCF: 0.00290017303518

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Quadrupole Moment (Buckingham convention)

quad-xx -57.01935535
quad-xy -21.55953117
quad-xz -23.77830140
quad-yy 48.11361218
quad-yz 19.24358082
quad-zz 8.90574317

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