Title: | c3_opt |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1305 |
Program: | ADF 2017 |
Author: | Swart, Marcel |
Formula: | C54H54Fe2N14O2 |
Calculation type: | Single point Quild (Solvation) |
Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 4 |
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 | -752.9624 | eV |
Kinetic Energy | 712.5066 | eV |
Coulomb (Steric+OrbInt) Energy | 0.6463 | eV |
XC Energy | -764.1307 | eV |
Solvation | -17.7687 | eV |
Dispersion Energy | -4.4962 | eV |
Total Bonding Energy | -826.2051 | eV |
Sum-of-Fragments: | 0.00000000020701 |
Orthogonalized Fragments: | 0.00082922123969 |
SCF: | 0.00113122054923 |
quad-xx | 49.54509028 |
quad-xy | 5.17194786 |
quad-xz | 92.73917504 |
quad-yy | 0.77721319 |
quad-yz | -7.10270907 |
quad-zz | -50.32230347 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 0.00000 | 1.87630 |
Factor | |
---|---|
Cpu | 4854.29 |
System | 55.99 |
Elapsed | 4926.58 |