Title: /monocopper react_mecn_opt
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3458
Program: ADF 2017
Author: Swart, Marcel
Formula: C2H3N
Calculation type: Single point Quild (Solvation)
Method(s): DFT ( S12g-x PBEc )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : C(3V)


Atomic coordinates [Å]


Charge: 0
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 2.53000
Dielectric Constant (EPSL) 32.60000
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


Cpu 65.58
System 0.58
Elapsed 71.93

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -24.7620 eV
Kinetic Energy 33.3146 eV
Coulomb (Steric+OrbInt) Energy -13.4079 eV
XC Energy -32.0562 eV
Solvation -0.3874 eV
Dispersion Energy -0.0202 eV
Total Bonding Energy -37.3193 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000000298
Orthogonalized Fragments: 0.00003573564248
SCF: 0.00007604055539

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 1.05009308
quad-xy -0.00000000
quad-xz 0.00000000
quad-yy 1.05009308
quad-yz -0.00000000
quad-zz -2.10018616


Cpu 13.30
System 0.33
Elapsed 13.90

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