Title: | /empty_capsules_single_point C76_AAAA |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/730 |
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 | 0.22 |
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 | 0.27 |
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 | 0.29 |
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 | 0.29 |
System | 0.08 |
Elapsed | 0.40 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -1416.1379 | eV |
Kinetic Energy | 1470.4513 | eV |
Coulomb (Steric+OrbInt) Energy | -145.1696 | eV |
XC Energy | -1505.6830 | eV |
Solvation | -2.6669 | eV |
Dispersion Energy | -16.3642 | eV |
Total Bonding Energy | -1615.5703 | eV |
Sum-of-Fragments: | 0.00001604932459 |
Orthogonalized Fragments: | 0.01120048600207 |
SCF: | 0.00414569442211 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-14.40639240 | -4.05294429 | 0.60097057 | -16.14940817 | -0.23390538 | 30.55580057 |
Factor | |
---|---|
Cpu | 2109.72 |
System | 440.33 |
Elapsed | 2705.00 |