Title: | cF_BNBQA_opt |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1293 |
Program: | ADF 2017 |
Author: | Swart, Marcel |
Formula: | C58H52Fe2N8O3 |
Calculation type: | Single point Quild (Solvation) |
Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 2 |
Multiplicity: | 1 |
Spin polarization: | 0 |
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 | -690.9569 | eV |
Kinetic Energy | 710.4349 | eV |
Coulomb (Steric+OrbInt) Energy | -74.1536 | eV |
XC Energy | -753.8577 | eV |
Solvation | -4.5353 | eV |
Dispersion Energy | -4.3516 | eV |
Total Bonding Energy | -817.4201 | eV |
Sum-of-Fragments: | 0.00000000020205 |
Orthogonalized Fragments: | 0.00078558538645 |
SCF: | 0.00113951562213 |
quad-xx | 14.46901138 |
quad-xy | 2.27467050 |
quad-xz | -5.94980626 |
quad-yy | 25.94041431 |
quad-yz | -3.34940282 |
quad-zz | -40.40942569 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 0.00000 | 4.24742 |
Factor | |
---|---|
Cpu | 4899.10 |
System | 318.25 |
Elapsed | 5224.16 |