Title: | /FDL/Zn-2L Zn-2L |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320752 |
Program: | AMS 2023.104 |
Author: | Zlatar, Matija |
Formula: | C24H34Br2N8O2Zn |
Calculation type: | Single point (Solvation) |
Method(s): | DFT |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 2 |
Multiplicity: | 1 |
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: | 1801.35552827 | |
COSMO surface volume: | 4079.10151745 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -353.519217 | eV |
Kinetic Energy | 486.797241 | eV |
Coulomb (Steric+OrbInt) Energy | -132.997920 | eV |
XC Energy | -583.917291 | eV |
Solvation | -6.048359 | eV |
Dispersion Energy | 0.000000 | eV |
Total Bonding Energy | -589.685535 | eV |
Sum-of-Fragments: | 0.00000008104959 |
Orthogonalized Fragments: | 0.00374762977869 |
SCF: | 0.00630936011004 |
X | Y | Z | Total |
---|---|---|---|
0.00000044 | 0.00000142 | 3.27879789 | 3.278798 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
15.33290669 | -52.04038294 | 0.00001197 | -18.22933939 | -0.00000298 | 2.89643270 |
Factor | |
---|---|
Cpu | 656.73208700 |
System | 7.56795400 |
Elapsed | 665.07889986 |