Title: | ts_ic-thio_2_5_2219612_out |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4879 |
Program: | ADF 2019 |
Author: | Swart, Marcel |
Formula: | C23H43FeN5OS |
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 | -306.9338 | eV |
Kinetic Energy | 402.5670 | eV |
Coulomb (Steric+OrbInt) Energy | -126.3522 | eV |
XC Energy | -363.5206 | eV |
Solvation | -5.6114 | eV |
Dispersion Energy | -5.4999 | eV |
Total Bonding Energy | -405.3508 | eV |
Sum-of-Fragments: | 0.00000001482267 |
Orthogonalized Fragments: | 0.00059752187774 |
SCF: | 0.00056193474593 |
quad-xx | 42.43291436 |
quad-xy | -18.40436138 |
quad-xz | -0.93352391 |
quad-yy | -12.87103054 |
quad-yz | -0.51594216 |
quad-zz | -29.56188383 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 6.00000 | 6.34811 |
Factor | |
---|---|
Cpu | 823.04 |
System | 6.36 |
Elapsed | 830.65 |