Title: | /Anionic_Model _PW11Co(H2O)O39_5- |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/304607 |
Program: | AMS 2021.103 |
Author: | Thompson, Jake |
Formula: | H2CoO40PW11 |
Calculation type: | Geometry optimization (Solvation) |
Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | -5 |
Multiplicity: | 4 |
Spin polarization: | 3 |
Solvent name: | Water | |
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 | |
COSMO surface area: | 1728.11838507 | |
COSMO surface volume: | 4591.23942004 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -390.981814 | eV |
Kinetic Energy | 350.400449 | eV |
Coulomb (Steric+OrbInt) Energy | 9.670209 | eV |
XC Energy | -405.827333 | eV |
Solvation | -30.632988 | eV |
Dispersion Energy | 0.000000 | eV |
Total Bonding Energy | -467.371477 | eV |
Sum-of-Fragments: | 0.00000000061766 |
Orthogonalized Fragments: | 0.00054370907989 |
SCF: | 0.00018148419842 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
1110.69473799 | -229.82547037 | 1251.93941191 | 1334.00895998 | 683.17864034 | -2444.70369797 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 3.75000000 | 3.76562486 |
Factor | |
---|---|
Cpu | 114046.71256800 |
System | 519.59465300 |
Elapsed | 115629.27591801 |