Title: /monocopper react_NO_opt
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3460
Program: ADF 2017
Author: Swart, Marcel
Formula: NO
Calculation type: Single point Quild (Solvation)
Method(s): DFT ( S12g-x PBEc )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : C(LIN)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: 0
Multiplicity: 2
Spin polarization: 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

Timing

Factor
Cpu 6.09
System 0.22
Elapsed 7.59

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -12.2064 eV
Kinetic Energy 11.5719 eV
Coulomb (Steric+OrbInt) Energy -1.1838 eV
XC Energy -10.6806 eV
Solvation -0.0085 eV
Dispersion Energy -0.0000 eV
Total Bonding Energy -12.5073 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000000537
Orthogonalized Fragments: 0.00001572541409
SCF: 0.00001111643720

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps, both Spins

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)

quad-xx 0.41359108
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 0.41359108
quad-yz 0.00000000
quad-zz -0.82718216

S**2

exact expectation value
Total S2 (S squared) 0.75000 0.75266

Timing

Factor
Cpu 6.39
System 0.24
Elapsed 8.73


Report data Creative Commons License
This HTML file Creative Commons License