Title: | /full_capsule_optimisations C76_AAAA |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/692 |
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 | 0.20 |
System | 0.09 |
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 | 0.08 |
Elapsed | 0.42 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.29 |
System | 0.08 |
Elapsed | 0.41 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.28 |
System | 0.08 |
Elapsed | 0.43 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -2210.4938 | eV |
Kinetic Energy | 2066.4127 | eV |
Coulomb (Steric+OrbInt) Energy | 46.2776 | eV |
XC Energy | -2156.8592 | eV |
Solvation | -2.0545 | eV |
Dispersion Energy | -35.5973 | eV |
Total Bonding Energy | -2292.3146 | eV |
Sum-of-Fragments: | 0.00001870165929 |
Orthogonalized Fragments: | 0.02101763836935 |
SCF: | 0.00729495185512 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-24.04601577 | -3.18444373 | -1.37179813 | -30.29756039 | 0.84192838 | 54.34357616 |
Factor | |
---|---|
Cpu | 569279.13 |
System | 26487.90 |
Elapsed | 616461.54 |