Title: | ts1_III-IVa_0_1 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4719 |
Program: | ADF 2019 |
Author: | Mollfulleda, Rosa |
Formula: | C32H29IN2Ni |
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 | -354.2506 | eV |
Kinetic Energy | 367.3893 | eV |
Coulomb (Steric+OrbInt) Energy | -45.2129 | eV |
XC Energy | -385.9728 | eV |
Solvation | -0.9950 | eV |
Dispersion Energy | -2.0507 | eV |
Total Bonding Energy | -421.0927 | eV |
Sum-of-Fragments: | 0.00000000028712 |
Orthogonalized Fragments: | 0.00035455206957 |
SCF: | 0.00063868049942 |
quad-xx | -43.16299916 |
quad-xy | -1.15762898 |
quad-xz | 13.95979327 |
quad-yy | 22.84666671 |
quad-yz | 5.57681774 |
quad-zz | 20.31633244 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 0.00000 | 0.00000 |
Factor | |
---|---|
Cpu | 1784.36 |
System | 7.37 |
Elapsed | 1800.58 |