Title: | /Bodsep_DPND bodsep_pyrrole_0_3_inp |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1455 |
Program: | ADF 2019 |
Author: | Swart, Marcel |
Formula: | C16H12N2O2 |
Calculation type: | Single point (Solvation) |
Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 0 |
Multiplicity: | 3 |
Spin polarization: | 2 |
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 | -198.0795 | eV |
Kinetic Energy | 187.8835 | eV |
Coulomb (Steric+OrbInt) Energy | -1.2268 | eV |
XC Energy | -207.2938 | eV |
Solvation | -0.3499 | eV |
Dispersion Energy | -0.6114 | eV |
Total Bonding Energy | -219.6778 | eV |
Sum-of-Fragments: | 0.00000000002239 |
Orthogonalized Fragments: | 0.00019351418107 |
SCF: | 0.00032016621488 |
quad-xx | 23.72840909 |
quad-xy | 14.10518970 |
quad-xz | -0.66680915 |
quad-yy | -14.52653248 |
quad-yz | 1.70569176 |
quad-zz | -9.20187660 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 2.00000 | 2.01257 |
Factor | |
---|---|
Cpu | 404.63 |
System | 2.23 |
Elapsed | 411.21 |