Title: | 3ts_u2o4_4py |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/24042 |
Program: | ADF 2016 |
Author: | Petrus, Enric |
Formula: | C20H22N6O12U2 |
Calculation type: | Transition state (Solvation) |
Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 0 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 3.18000 | Å |
Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
Overlapping Factor (OFAC) | 0.80000 | |
Dielectric Constant (EPSL) | 12.40000 | |
COSMO equation is solved iteratively- | conjugate-gradient | |
Maximun of Iterations for Charges (NCIX) | 1000 | |
Criterion for Charge convergence (CCNV) | 1.0E-08 | |
Geometry-dependent empirical factor | 0.00000 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -351.4756 | eV |
Kinetic Energy | 379.5413 | eV |
Coulomb (Steric+OrbInt) Energy | -71.9569 | eV |
XC Energy | -366.9822 | eV |
Solvation | -1.3549 | eV |
Dispersion Energy | -1.5243 | eV |
Total Bonding Energy | -413.7526 | eV |
Sum-of-Fragments: | 0.00000000035639 |
Orthogonalized Fragments: | 0.00021692619348 |
SCF: | 0.00021565574296 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-82.69051012 | -102.61124916 | -7.32538425 | 81.98213124 | -2.41808709 | 0.70837888 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 2.00000 | 2.00822 |