Title: | ts_ts2-ic-CH_2_3_1239463_out |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4856 |
Program: | ADF 2019 |
Author: | Swart, Marcel |
Formula: | C22H45FeN5O |
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 | -297.0281 | eV |
Kinetic Energy | 394.0970 | eV |
Coulomb (Steric+OrbInt) Energy | -128.0051 | eV |
XC Energy | -357.6884 | eV |
Solvation | -5.7098 | eV |
Dispersion Energy | -5.7388 | eV |
Total Bonding Energy | -400.0734 | eV |
Sum-of-Fragments: | 0.00000000345831 |
Orthogonalized Fragments: | 0.00049784081411 |
SCF: | 0.00048755109046 |
quad-xx | 42.87335372 |
quad-xy | 5.99461800 |
quad-xz | -8.64854649 |
quad-yy | -24.96927637 |
quad-yz | -1.97290063 |
quad-zz | -17.90407735 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 2.00000 | 2.29576 |
Factor | |
---|---|
Cpu | 752.23 |
System | 10.93 |
Elapsed | 767.99 |