Title: | /full_capsule_optimisations C76_ABAB |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/690 |
Program: | ADF 2013 |
Author: | Serapian, Stefano |
Formula: | C 172 H 108 N 24 O 24 |
Calculation type: | Geometry optimization (Solvation) |
Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 0 |
Multiplicity: | 1 |
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) | 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 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.22 |
System | 0.08 |
Elapsed | 0.40 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.28 |
System | 0.09 |
Elapsed | 0.41 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.31 |
System | 0.09 |
Elapsed | 0.44 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.29 |
System | 0.09 |
Elapsed | 0.44 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -2212.3567 | eV |
Kinetic Energy | 2067.9060 | eV |
Coulomb (Steric+OrbInt) Energy | 45.8722 | eV |
XC Energy | -2157.0857 | eV |
Solvation | -2.3137 | eV |
Dispersion Energy | -35.0608 | eV |
Total Bonding Energy | -2293.0388 | eV |
Sum-of-Fragments: | 0.00001883649933 |
Orthogonalized Fragments: | 0.02103262582519 |
SCF: | 0.00727046571889 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
11.35160122 | -9.30076739 | -7.54343547 | -0.84986228 | 17.66141956 | -10.50173894 |
Factor | |
---|---|
Cpu | 431742.79 |
System | 13415.14 |
Elapsed | 475497.87 |