Title: | cE_6MeBQPA_opt |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1295 |
Program: | ADF 2017 |
Author: | Swart, Marcel |
Formula: | C54H48Fe2N8O3 |
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 | -662.6908 | eV |
Kinetic Energy | 665.8439 | eV |
Coulomb (Steric+OrbInt) Energy | -48.9338 | eV |
XC Energy | -712.5913 | eV |
Solvation | -4.5559 | eV |
Dispersion Energy | -4.3845 | eV |
Total Bonding Energy | -767.3123 | eV |
Sum-of-Fragments: | 0.00000000019954 |
Orthogonalized Fragments: | 0.00073146781120 |
SCF: | 0.00106223730253 |
quad-xx | 44.25558673 |
quad-xy | 12.43472919 |
quad-xz | -6.43798833 |
quad-yy | 1.67600599 |
quad-yz | -44.44592655 |
quad-zz | -45.93159272 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 0.00000 | 4.23872 |
Factor | |
---|---|
Cpu | 2667.98 |
System | 33.76 |
Elapsed | 2718.94 |