Title: | ts_ts2-sc-c-stilbene_2_5_2219388_out |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4843 |
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: | 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 | -371.9130 | eV |
Kinetic Energy | 471.1475 | eV |
Coulomb (Steric+OrbInt) Energy | -132.6184 | eV |
XC Energy | -429.9806 | eV |
Solvation | -5.6867 | eV |
Dispersion Energy | -6.6524 | eV |
Total Bonding Energy | -475.7036 | eV |
Sum-of-Fragments: | 0.00000000410514 |
Orthogonalized Fragments: | 0.00059294741177 |
SCF: | 0.00064003365750 |
quad-xx | 46.50103202 |
quad-xy | -5.53152797 |
quad-xz | 2.19626221 |
quad-yy | -18.84341155 |
quad-yz | -1.48705978 |
quad-zz | -27.65762047 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 6.00000 | 6.13852 |
Factor | |
---|---|
Cpu | 1202.50 |
System | 10.54 |
Elapsed | 1215.94 |