Title: | /Bodsep_benzene opt_acetylene_inp |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1462 |
Program: | ADF 2019 |
Author: | Swart, Marcel |
Formula: | C2H2 |
Calculation type: | Single point Quild (Solvation) |
Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | D(LIN) |
Charge: | 0 |
Multiplicity: | 1 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 2.76000 | Å |
Dielectric Constant (EPSL) | 37.50000 | |
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 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -13.9415 | eV |
Kinetic Energy | 20.7781 | eV |
Coulomb (Steric+OrbInt) Energy | -9.8285 | eV |
XC Energy | -20.0888 | eV |
Solvation | -0.1356 | eV |
Dispersion Energy | -0.0054 | eV |
Total Bonding Energy | -23.2217 | eV |
quad-xx | -2.76549657 |
quad-xy | 0.00000000 |
quad-xz | 0.00000000 |
quad-yy | -2.76549657 |
quad-yz | 0.00000000 |
quad-zz | 5.53099315 |
Factor | |
---|---|
Cpu | 5.08 |
System | 0.26 |
Elapsed | 5.38 |