Title: | W72Mo60_muO_muS |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1768 |
Program: | ADF 2012 |
Author: | Melgar, Dolores |
Formula: | Mo 60 O 342 S 30 W 72 |
Calculation type: | Geometry optimization (Solvation) |
Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
Relativistic Corrections : | scalar (ZORA,SAPA) |
Core Treatment : | Frozen Orbital(s) |
Charge: | 0 |
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 | 0.47 |
System | 0.16 |
Elapsed | 0.99 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.37 |
System | 0.14 |
Elapsed | 0.59 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.36 |
System | 0.13 |
Elapsed | 0.55 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.71 |
System | 0.14 |
Elapsed | 1.15 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -3581.4379 | eV |
Kinetic Energy | 1223.9195 | eV |
Coulomb (Steric+OrbInt) Energy | 1382.9215 | eV |
XC Energy | -3062.2801 | eV |
Solvation | -103.5424 | eV |
Total Bonding Energy | -4140.4195 | eV |
Sum-of-Fragments: | 0.00013911169292 |
Orthogonalized Fragments: | 0.03852849753935 |
SCF: | 0.05916669731603 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-32.03899585 | 1.35205566 | 6.02579920 | -32.14469803 | -5.62881107 | 64.18369388 |
Factor | |
---|---|
Cpu | 39061.11 |
System | 37839.63 |
Elapsed | 97217.20 |