Title: | ts_sc-dmTHIO_2_3_2219373_out |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4864 |
Program: | ADF 2019 |
Author: | Swart, Marcel |
Formula: | C18H41FeN5OS |
Calculation type: | Single point Quild (Solvation) |
Method(s): | DFT ( 4. 2. 1 ) |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 2 |
Multiplicity: | 3 |
Spin polarization: | 2 |
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 | -262.4146 | eV |
Kinetic Energy | 350.8895 | eV |
Coulomb (Steric+OrbInt) Energy | -115.1216 | eV |
XC Energy | -316.4747 | eV |
Solvation | -5.9038 | eV |
Dispersion Energy | -5.4852 | eV |
Total Bonding Energy | -354.5104 | eV |
Sum-of-Fragments: | 0.00000001441913 |
Orthogonalized Fragments: | 0.00056866258813 |
SCF: | 0.00047755321128 |
quad-xx | 38.94460914 |
quad-xy | -0.36473862 |
quad-xz | 5.94763585 |
quad-yy | -19.93261311 |
quad-yz | 3.10415029 |
quad-zz | -19.01199603 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 2.00000 | 2.11739 |
Factor | |
---|---|
Cpu | 601.02 |
System | 6.29 |
Elapsed | 609.82 |