Title: | /W5-Substrate-Assisted-Mech W5O23-2NPP-H2O-Products |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195283 |
Program: | ADF 2019 |
Author: | Sanchez-Gonzalez, Angel |
Formula: | C12H10N2O28P2W5 |
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 | -393.8927 | eV |
Kinetic Energy | 372.9493 | eV |
Coulomb (Steric+OrbInt) Energy | 8.1246 | eV |
XC Energy | -408.6744 | eV |
Solvation | -20.6840 | eV |
Dispersion Energy | -4.0071 | eV |
Total Bonding Energy | -446.1843 | eV |
Sum-of-Fragments: | 0.00000000033403 |
Orthogonalized Fragments: | 0.00151755638833 |
SCF: | 0.00204506764873 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-707.29425288 | -157.94993955 | -253.20818102 | 349.10920148 | -47.02352558 | 358.18505140 |
Zero-point | 7.831109 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 48.004 | 40.890 | 212.843 | 301.738 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 211.840 | 213.618 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 182.169 | 188.130 | |
G (kJ.mol-1 // kcal.mol-1) | -42530.4 // -10165 |
Factor | |
---|---|
Cpu | 195560.83 |
System | 655.85 |
Elapsed | 546638.94 |