Title: | ts_ts2-ic-c-stilbene_2_5_2219613_out |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4853 |
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 | -371.3571 | eV |
Kinetic Energy | 470.8737 | eV |
Coulomb (Steric+OrbInt) Energy | -133.9699 | eV |
XC Energy | -429.6272 | eV |
Solvation | -5.6206 | eV |
Dispersion Energy | -6.2810 | eV |
Total Bonding Energy | -475.9821 | eV |
Sum-of-Fragments: | 0.00000000410496 |
Orthogonalized Fragments: | 0.00057472539758 |
SCF: | 0.00064192213076 |
quad-xx | 58.06791097 |
quad-xy | 6.61277971 |
quad-xz | -1.01258545 |
quad-yy | -24.42620409 |
quad-yz | -1.68108928 |
quad-zz | -33.64170688 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 6.00000 | 6.10123 |
Factor | |
---|---|
Cpu | 1566.72 |
System | 10.85 |
Elapsed | 1579.33 |