Title: | opt_Rh_monomer_DMF_1_2 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4413 |
Program: | ADF 2019 |
Author: | Martins, Frederico |
Formula: | C20H12N4Rh |
Calculation type: | Single point Quild (Solvation) |
Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 1 |
Multiplicity: | 3 |
Spin polarization: | 2 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 3.13000 | Å |
Dielectric Constant (EPSL) | 37.00000 | |
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 | -251.2524 | eV |
Kinetic Energy | 220.8642 | eV |
Coulomb (Steric+OrbInt) Energy | 12.4541 | eV |
XC Energy | -239.8640 | eV |
Solvation | -1.8756 | eV |
Dispersion Energy | -0.7833 | eV |
Total Bonding Energy | -260.4569 | eV |
Sum-of-Fragments: | 0.00000000009889 |
Orthogonalized Fragments: | 0.00025259228532 |
SCF: | 0.00041132783550 |
quad-xx | 19.78081800 |
quad-xy | -20.26853276 |
quad-xz | -0.00388011 |
quad-yy | 36.24473327 |
quad-yz | 0.00373421 |
quad-zz | -56.02555127 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 2.00000 | 2.00987 |
Factor | |
---|---|
Cpu | 765.03 |
System | 2.92 |
Elapsed | 771.60 |