Title: | /Mo5-2pNPP-Substrate-Assisted-Mech FFM_NPPhydr_Mo5_Int1 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195312 |
Program: | ADF 2018 |
Author: | Sanchez-Gonzalez, Angel |
Formula: | C12H10Mo5N2O28P2 |
Calculation type: | Geometry optimization (Solvation) |
Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Temperature | 298.150000 K |
Pressure | 1.000000 atm |
Charge: | -4 |
Multiplicity: | 1 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 1.93000 | Å |
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-08 | |
Geometry-dependent empirical factor | 0.00000 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -368.6323 | eV |
Kinetic Energy | 154.2528 | eV |
Coulomb (Steric+OrbInt) Energy | 180.5430 | eV |
XC Energy | -377.5882 | eV |
Solvation | -20.8252 | eV |
Dispersion Energy | -4.2843 | eV |
Total Bonding Energy | -436.5342 | eV |
Sum-of-Fragments: | 0.00000000028378 |
Orthogonalized Fragments: | 0.00165941858096 |
SCF: | 0.00194014038981 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
14.41738338 | -3.16809782 | 27.27421961 | -28.10634522 | 15.87699255 | 13.68896184 |
Zero-point | 7.780594 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 47.079 | 39.899 | 187.175 | 274.152 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 208.221 | 209.999 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 174.982 | 180.944 | |
G (kJ.mol-1 // kcal.mol-1) | -41580 // -9937.9 |
Factor | |
---|---|
Cpu | 37615.33 |
System | 678.56 |
Elapsed | 38725.63 |