Title: | /Path_b TSb_ |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6167 |
Program: | ADF 2013 |
Author: | Bandeira, Nuno |
Formula: | C5H44Mo14N3O62 |
Calculation type: | Transition state (Solvation) |
Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 5 |
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 | 0.24 |
System | 0.15 |
Elapsed | 1.96 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.44 |
System | 0.13 |
Elapsed | 0.76 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.29 |
System | 0.13 |
Elapsed | 0.52 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.29 |
System | 0.12 |
Elapsed | 0.51 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.28 |
System | 0.13 |
Elapsed | 0.50 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -624.0593 | eV |
Kinetic Energy | 464.4898 | eV |
Coulomb (Steric+OrbInt) Energy | 12.5411 | eV |
XC Energy | -616.8403 | eV |
Solvation | -28.7310 | eV |
Total Bonding Energy | -792.5997 | eV |
Sum-of-Fragments: | 0.00010556508521 |
Orthogonalized Fragments: | 0.00774606599522 |
SCF: | 0.00415908707215 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
887.93896482 | -235.05052449 | 20.31521798 | -542.55124754 | -9.76504948 | -345.38771728 |
Factor | |
---|---|
Cpu | 29038.64 |
System | 825.27 |
Elapsed | 30103.48 |