Title: | 1a_aq |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/198160 |
Program: | ADF 2019 |
Author: | Castro, Abril C. |
Formula: | C10H25N3OPt |
Calculation type: | Geometry optimization (Solvation) |
Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 2 |
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-10 | |
Geometry-dependent empirical factor | 0.00000 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -161.6095 | eV |
Kinetic Energy | 208.8342 | eV |
Coulomb (Steric+OrbInt) Energy | -61.8026 | eV |
XC Energy | -187.6390 | eV |
Solvation | -8.1768 | eV |
Dispersion Energy | -1.4685 | eV |
Total Bonding Energy | -218.2206 | eV |
Sum-of-Fragments: | 0.00000000005973 |
Orthogonalized Fragments: | 0.00015225593870 |
SCF: | 0.00049605354823 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
120.09700295 | 1199.75983533 | 1152.64745196 | -3.89939144 | 1092.19533837 | -116.19761151 |
Factor | |
---|---|
Cpu | 5558.61 |
System | 197.63 |
Elapsed | 6317.09 |