Title: | ts_IV-IIa_tBu_0_1 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4732 |
Program: | ADF 2019 |
Author: | Mollfulleda, Rosa |
Formula: | C36H38N2NiS |
Calculation type: | Single point Quild (Solvation) |
Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 0 |
Multiplicity: | 1 |
Spin polarization: | 0 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 3.13000 | Å |
Dielectric Constant (EPSL) | 37.00000 | |
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 | -399.6433 | eV |
Kinetic Energy | 431.5726 | eV |
Coulomb (Steric+OrbInt) Energy | -70.1048 | eV |
XC Energy | -452.2951 | eV |
Solvation | -0.2836 | eV |
Dispersion Energy | -2.4492 | eV |
Total Bonding Energy | -493.2035 | eV |
Sum-of-Fragments: | 0.00000000044444 |
Orthogonalized Fragments: | 0.00040268584256 |
SCF: | 0.00071220626965 |
quad-xx | 5.62217656 |
quad-xy | -8.48790136 |
quad-xz | -6.00555293 |
quad-yy | 4.20304484 |
quad-yz | -5.99524801 |
quad-zz | -9.82522140 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 0.00000 | 0.00000 |
Factor | |
---|---|
Cpu | 925.66 |
System | 29.43 |
Elapsed | 995.82 |