Title: | moss_c1_0_5_inp |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3633 |
Program: | ADF 2019 |
Author: | Swart, Marcel |
Formula: | C28H65FeLiN4OSi3 |
Calculation type: | Single point (Solvation) |
Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Hyperfine or Zeeman Interaction : | == Not Default == |
Symmetry : | NOSYM |
Charge: | 0 |
Multiplicity: | 5 |
Spin polarization: | 4 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 3.18000 | Å |
Dielectric Constant (EPSL) | 7.58000 | |
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 | -382.1981 | eV |
Kinetic Energy | 543.1996 | eV |
Coulomb (Steric+OrbInt) Energy | -196.7182 | eV |
XC Energy | -529.3603 | eV |
Solvation | -0.1110 | eV |
Dispersion Energy | -3.3058 | eV |
Total Bonding Energy | -568.4938 | eV |
Sum-of-Fragments: | 0.00000003732151 |
Orthogonalized Fragments: | 0.00116551668860 |
SCF: | 0.00084405302633 |
quad-xx | 16.56473591 |
quad-xy | 1.87739120 |
quad-xz | 2.66677145 |
quad-yy | -21.37223434 |
quad-yz | -1.87401749 |
quad-zz | 4.80749843 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 6.00000 | 6.01949 |
Factor | |
---|---|
Cpu | 17979.57 |
System | 35.60 |
Elapsed | 18023.43 |