Title: | W132_muS2 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1780 |
Program: | ADF 2012 |
Author: | Melgar, Dolores |
Formula: | O 312 S 60 W 132 |
Calculation type: | Geometry optimization (Solvation) |
Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
Relativistic Corrections : | scalar (ZORA,SAPA) |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | D(5D) |
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 | 0.18 |
System | 0.08 |
Elapsed | 0.53 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.17 |
System | 0.09 |
Elapsed | 0.46 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.31 |
System | 0.10 |
Elapsed | 1.12 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -3855.5490 | eV |
Kinetic Energy | 3233.8441 | eV |
Coulomb (Steric+OrbInt) Energy | -90.5544 | eV |
XC Energy | -3320.3311 | eV |
Solvation | -104.3313 | eV |
Total Bonding Energy | -4136.9218 | eV |
Sum-of-Fragments: | 0.00014945974670 |
Orthogonalized Fragments: | 0.03181271406117 |
SCF: | 0.03467969617631 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-5.33121875 | 0.00000000 | 0.00000000 | -5.33121898 | 0.00000007 | 10.66243773 |
Factor | |
---|---|
Cpu | 25617.10 |
System | 15325.93 |
Elapsed | 121990.40 |