Title: | Ru(III)OCl(MeTPEN) |
Browse item: | https://iochem.udg.edu:443/browse/handle/100/4745 |
Program: | ADF 2019 |
Author: | Ahsan, Faiza |
Formula: | C21H25ClN5ORu |
Calculation type: | Single point Quild (Solvation) |
Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 2 |
Multiplicity: | 2 |
Spin polarization: | 1 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 2.76000 | 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 | -287.5978 | eV |
Kinetic Energy | 286.1437 | eV |
Coulomb (Steric+OrbInt) Energy | -24.6672 | eV |
XC Energy | -299.9317 | eV |
Solvation | -6.0775 | eV |
Dispersion Energy | -1.6609 | eV |
Total Bonding Energy | -333.7915 | eV |
Sum-of-Fragments: | 0.00000000029335 |
Orthogonalized Fragments: | 0.00032585554948 |
SCF: | 0.00045053839070 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
25.17259967 | 0.45343197 | 9.16096437 | 8.04926220 | 6.21236538 | -33.22186187 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 0.75000 | 0.75500 |
Factor | |
---|---|
Cpu | 859.55 |
System | 7.49 |
Elapsed | 869.44 |