Title: | W132_muOmuS |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1776 |
Program: | ADF 2012 |
Author: | Melgar, Dolores |
Formula: | O 342 S 30 W 132 |
Calculation type: | Geometry optimization (Solvation) |
Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
Relativistic Corrections : | scalar (ZORA,SAPA) |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | C(I) |
Charge: | -12 |
Multiplicity: | 1 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 1.93000 | Å |
Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
Overlapping Factor (OFAC) | 0.80000 | |
Dielectric Constant (EPSL) | 78.39000 | |
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 | 0.36 |
System | 0.14 |
Elapsed | 0.63 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.35 |
System | 0.13 |
Elapsed | 0.75 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.25 |
System | 0.08 |
Elapsed | 0.41 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -3870.2063 | eV |
Kinetic Energy | 3321.2854 | eV |
Coulomb (Steric+OrbInt) Energy | -169.0456 | eV |
XC Energy | -3394.3062 | eV |
Solvation | -109.7669 | eV |
Total Bonding Energy | -4222.0396 | eV |
Sum-of-Fragments: | 0.00014891803076 |
Orthogonalized Fragments: | 0.03121713851359 |
SCF: | 0.03509744256542 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
37.06492805 | -0.04753100 | 2.13058845 | 28.38276173 | 5.16468755 | -65.44768977 |
Factor | |
---|---|
Cpu | 365756.07 |
System | 176238.27 |
Elapsed | 655952.70 |