Title: 1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198161
Program: ADF 2019
Author: Castro, Abril C.
Formula: C10H23ClN3Pt
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM


Atomic coordinates [Å] (optimized)


Charge: 1
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000
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-10
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -154.9462 eV
Kinetic Energy 206.7420 eV
Coulomb (Steric+OrbInt) Energy -68.0495 eV
XC Energy -184.5095 eV
Solvation -2.9656 eV
Dispersion Energy -1.4710 eV
Total Bonding Energy -211.5999 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000025019
Orthogonalized Fragments: 0.00013563199957
SCF: 0.00047475754476

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Quadrupole Moment (Buckingham convention)

quad-xx 182.78935791
quad-xy 546.05828002
quad-xz 476.69438183
quad-yy -5.51852423
quad-yz 379.02498927
quad-zz -177.27083368


Cpu 1012.29
System 41.04
Elapsed 1172.01

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