Title: | /Bodsep_porphyrins bodsep_ru5_inp |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1428 |
Program: | ADF 2017 |
Author: | Swart, Marcel |
Formula: | C20H12N4Ru |
Calculation type: | Single point (Solvation) |
Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 0 |
Multiplicity: | 5 |
Spin polarization: | 4 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 2.76000 | Å |
Dielectric Constant (EPSL) | 37.50000 | |
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 | -248.5264 | eV |
Kinetic Energy | 226.8674 | eV |
Coulomb (Steric+OrbInt) Energy | 5.0309 | eV |
XC Energy | -248.3158 | eV |
Solvation | -0.3035 | eV |
Dispersion Energy | -0.8146 | eV |
Total Bonding Energy | -266.0621 | eV |
Sum-of-Fragments: | 0.00000000008955 |
Orthogonalized Fragments: | 0.00005821805061 |
SCF: | 0.00004641724993 |
quad-xx | 10.90785488 |
quad-xy | -0.00000042 |
quad-xz | 0.00000007 |
quad-yy | 10.90765962 |
quad-yz | 0.00000006 |
quad-zz | -21.81551450 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 6.00000 | 6.01070 |
Factor | |
---|---|
Cpu | 1553.97 |
System | 8.14 |
Elapsed | 1563.19 |