Title: | /single_point_half_capsules C78_ABAB_half2 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/650 |
Program: | ADF 2013 |
Author: | Serapian, Stefano |
Formula: | C 48 H 54 N 12 O 12 |
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 | 0.22 |
System | 0.09 |
Elapsed | 0.34 |
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 | 0.42 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.30 |
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 | 0.09 |
Elapsed | 0.43 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -703.5373 | eV |
Kinetic Energy | 721.4477 | eV |
Coulomb (Steric+OrbInt) Energy | -64.4520 | eV |
XC Energy | -747.9240 | eV |
Solvation | -4.2239 | eV |
Dispersion Energy | -7.0459 | eV |
Total Bonding Energy | -805.7354 | eV |
Sum-of-Fragments: | 0.00000811371386 |
Orthogonalized Fragments: | 0.00555631078591 |
SCF: | 0.00204036155316 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
53.22725793 | -334.10838362 | 401.55838091 | 18.36170483 | -444.21709571 | -71.58896276 |
Factor | |
---|---|
Cpu | 784.11 |
System | 26.38 |
Elapsed | 813.39 |