Title: | cC_6Me3TPA_opt |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1299 |
Program: | ADF 2017 |
Author: | Swart, Marcel |
Formula: | C42H48Fe2N8O3 |
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: | 1 |
Spin polarization: | 0 |
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 | -544.7261 | eV |
Kinetic Energy | 571.8682 | eV |
Coulomb (Steric+OrbInt) Energy | -68.3008 | eV |
XC Energy | -608.5671 | eV |
Solvation | -4.6188 | eV |
Dispersion Energy | -3.8205 | eV |
Total Bonding Energy | -658.1651 | eV |
Sum-of-Fragments: | 0.00000000019161 |
Orthogonalized Fragments: | 0.00061775273866 |
SCF: | 0.00082927155124 |
quad-xx | 43.73301871 |
quad-xy | 1.59468326 |
quad-xz | 23.55052939 |
quad-yy | 7.43188235 |
quad-yz | -4.22746237 |
quad-zz | -51.16490105 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 0.00000 | 4.22385 |
Factor | |
---|---|
Cpu | 2908.23 |
System | 291.42 |
Elapsed | 3205.44 |