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) |
Charge: | 0 |
Multiplicity: | 2 |
Spin polarization: | 1 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 2.53000 | Å |
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 |
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 |
Sum-of-Fragments: | 0.00000000000537 |
Orthogonalized Fragments: | 0.00001572541409 |
SCF: | 0.00001111643720 |
quad-xx | 0.41359108 |
quad-xy | 0.00000000 |
quad-xz | 0.00000000 |
quad-yy | 0.41359108 |
quad-yz | 0.00000000 |
quad-zz | -0.82718216 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 0.75000 | 0.75266 |
Factor | |
---|---|
Cpu | 6.39 |
System | 0.24 |
Elapsed | 8.73 |