Title: | ts_ts2-ic-c-stilbene_2_3_1246935_out |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4854 |
Program: | ADF 2019 |
Author: | Swart, Marcel |
Formula: | C30H47FeN5O |
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 | -374.6483 | eV |
Kinetic Energy | 469.7374 | eV |
Coulomb (Steric+OrbInt) Energy | -130.0214 | eV |
XC Energy | -428.3900 | eV |
Solvation | -5.7482 | eV |
Dispersion Energy | -6.4837 | eV |
Total Bonding Energy | -475.5542 | eV |
Sum-of-Fragments: | 0.00000000410547 |
Orthogonalized Fragments: | 0.00058248137513 |
SCF: | 0.00064886679338 |
quad-xx | 53.21239349 |
quad-xy | -10.04811108 |
quad-xz | 3.79337932 |
quad-yy | -24.28314494 |
quad-yz | -4.30379477 |
quad-zz | -28.92924855 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 2.00000 | 2.14508 |
Factor | |
---|---|
Cpu | 1632.28 |
System | 16.60 |
Elapsed | 1653.63 |