Title: | /empty_capsules_single_point C76_ABAB |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/744 |
Program: | ADF 2013 |
Author: | Serapian, Stefano |
Formula: | C 96 H 108 N 24 O 24 |
Calculation type: | Single point (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 | 0.21 |
System | 0.08 |
Elapsed | 0.32 |
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 | 0.40 |
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 | 0.43 |
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 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -1418.5798 | eV |
Kinetic Energy | 1471.9455 | eV |
Coulomb (Steric+OrbInt) Energy | -144.6820 | eV |
XC Energy | -1506.0722 | eV |
Solvation | -2.9212 | eV |
Dispersion Energy | -16.0952 | eV |
Total Bonding Energy | -1616.4048 | eV |
Sum-of-Fragments: | 0.00001610307669 |
Orthogonalized Fragments: | 0.01120892793057 |
SCF: | 0.00413184367499 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
18.34711808 | -7.82154491 | -17.79426896 | 6.89400581 | 26.26266059 | -25.24112389 |
Factor | |
---|---|
Cpu | 2439.16 |
System | 583.15 |
Elapsed | 3231.70 |