Title: | /Path_b 2b |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6168 |
Program: | ADF 2013 |
Author: | Bandeira, Nuno |
Formula: | C5H44Mo14N3O62 |
Calculation type: | Geometry optimization (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 | 0.34 |
System | 0.21 |
Elapsed | 0.78 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.47 |
System | 0.20 |
Elapsed | 0.80 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.40 |
System | 0.18 |
Elapsed | 0.71 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.38 |
System | 0.18 |
Elapsed | 0.70 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.39 |
System | 0.19 |
Elapsed | 0.70 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -622.9185 | eV |
Kinetic Energy | 461.9138 | eV |
Coulomb (Steric+OrbInt) Energy | 11.9320 | eV |
XC Energy | -616.4880 | eV |
Solvation | -28.2387 | eV |
Total Bonding Energy | -793.7993 | eV |
Sum-of-Fragments: | 0.00010558588832 |
Orthogonalized Fragments: | 0.00784024678210 |
SCF: | 0.00408746121920 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
717.97469386 | -242.56203490 | 118.74754106 | -376.24341852 | -68.97910833 | -341.73127535 |
Factor | |
---|---|
Cpu | 39982.18 |
System | 3331.03 |
Elapsed | 44243.11 |