Title: | ts_sc-dfTHIO_2_5_2219372_out |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4867 |
Program: | ADF 2019 |
Author: | Swart, Marcel |
Formula: | C28H45FeN5OS |
Calculation type: | Single point Quild (Solvation) |
Method(s): | DFT ( 4. 2. 1 ) |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 2 |
Multiplicity: | 5 |
Spin polarization: | 4 |
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 | -356.8392 | eV |
Kinetic Energy | 451.9254 | eV |
Coulomb (Steric+OrbInt) Energy | -127.5782 | eV |
XC Energy | -410.5099 | eV |
Solvation | -5.6101 | eV |
Dispersion Energy | -6.2810 | eV |
Total Bonding Energy | -454.8930 | eV |
Sum-of-Fragments: | 0.00000001522737 |
Orthogonalized Fragments: | 0.00066831353077 |
SCF: | 0.00065806645977 |
quad-xx | 44.60105941 |
quad-xy | 6.06568666 |
quad-xz | 0.17502302 |
quad-yy | -12.57962706 |
quad-yz | -1.06021326 |
quad-zz | -32.02143235 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 6.00000 | 6.29112 |
Factor | |
---|---|
Cpu | 1021.56 |
System | 13.15 |
Elapsed | 1038.88 |