Title: | Ru(V)=O(BnTPEN) |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4749 |
Program: | ADF 2019 |
Author: | Ahsan, Faiza |
Formula: | C27H29N5ORu |
Calculation type: | Single point Quild (Solvation) |
Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 3 |
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 | -345.6389 | eV |
Kinetic Energy | 337.1535 | eV |
Coulomb (Steric+OrbInt) Energy | -19.7424 | eV |
XC Energy | -352.5984 | eV |
Solvation | -12.5912 | eV |
Dispersion Energy | -1.8664 | eV |
Total Bonding Energy | -395.2838 | eV |
Sum-of-Fragments: | 0.00000000010141 |
Orthogonalized Fragments: | 0.00040624899244 |
SCF: | 0.00055673547339 |
quad-xx | 43.70158477 |
quad-xy | 2.44554836 |
quad-xz | -1.11382499 |
quad-yy | 15.27882751 |
quad-yz | 0.94241084 |
quad-zz | -58.98041228 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 0.75000 | 0.77014 |
Factor | |
---|---|
Cpu | 2207.21 |
System | 8.35 |
Elapsed | 2215.75 |