Title: | Ru(III)OCl(BnTPEN) |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4748 |
Program: | ADF 2019 |
Author: | Ahsan, Faiza |
Formula: | C27H29ClN5ORu |
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 | -347.5043 | eV |
Kinetic Energy | 346.6301 | eV |
Coulomb (Steric+OrbInt) Energy | -29.7977 | eV |
XC Energy | -364.4453 | eV |
Solvation | -5.9122 | eV |
Dispersion Energy | -2.0987 | eV |
Total Bonding Energy | -403.1281 | eV |
Sum-of-Fragments: | 0.00000000029766 |
Orthogonalized Fragments: | 0.00038701342057 |
SCF: | 0.00056230407161 |
quad-xx | 3.98371222 |
quad-xy | -7.12048220 |
quad-xz | -3.69206737 |
quad-yy | 30.66798631 |
quad-yz | 8.32784872 |
quad-zz | -34.65169853 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 0.75000 | 0.75483 |
Factor | |
---|---|
Cpu | 2259.06 |
System | 8.22 |
Elapsed | 2268.89 |