Title: TEA
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/631
Program: ADF 2017
Author: Masip, Albert
Formula: C8H20N
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( Becke88 Perdew86 )
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM


Atomic coordinates [Å] (optimized)


Charge 1
Multiplicity 1

Solvation input

Division Level for Surface Triangles (NDIV) 4
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 3.13000
Minimum Radius for new sphere (RMINSOLV) 0.50000
Overlapping Factor (OFAC) 0.80000
Dielectric Constant (EPSL) 37.00000
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 -97.2833 eV
Kinetic Energy 135.5610 eV
Coulomb (Steric+OrbInt) Energy -54.7697 eV
XC Energy -129.6879 eV
Solvation -2.1097 eV
Dispersion Energy -0.9282 eV
Total Bonding Energy -149.2178 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000000756
Orthogonalized Fragments: 0.00008111987240
SCF: 0.00027601643844

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.)

Quadrupole Moment (Buckingham convention)

quad-xx 0.33514443
quad-xy -1.75607519
quad-xz -0.61575072
quad-yy 0.80891475
quad-yz -0.39084666
quad-zz -1.14405919


Cpu 323.99
System 26.02
Elapsed 357.25

Report data Creative Commons License
This HTML file Creative Commons License