Title: | snap-12 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195050 |
Program: | ADF 2019 |
Author: | Castro, Abril |
Formula: | C42H78Ir6N16O2 |
Calculation type: | Single point NMR (Solvation) |
Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Charge: | 2 |
Multiplicity: | 1 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 2.94000 | Å |
Dielectric Constant (EPSL) | 8.90000 | |
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 | -754.0033 | eV |
Kinetic Energy | 23759.0775 | eV |
Coulomb (Steric+OrbInt) Energy | -17687.1414 | eV |
XC Energy | -873.5695 | eV |
Solvation | -4.4657 | eV |
Total Bonding Energy | -5282.3633 | eV |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-599.19496287 | 1834.32664163 | 2024.36787385 | 180.91818811 | 2493.22566545 | 418.27677476 |
Factor | |
---|---|
Cpu | 6549.19 |
System | 235.54 |
Elapsed | 7968.83 |