Title: | Complex_7_HS_pbe |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1143 |
Program: | ADF 2016 |
Author: | Vlahovic, Filip |
Formula: | C35H55FeN7O3 |
Calculation type: | Single point Quild (Solvation) |
Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 1 |
Multiplicity: | 6 |
Spin polarization: | 5 |
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 | -468.2609 | eV |
Kinetic Energy | 542.3985 | eV |
Coulomb (Steric+OrbInt) Energy | -120.6996 | eV |
XC Energy | -555.5651 | eV |
Solvation | -1.5079 | eV |
Dispersion Energy | -4.2756 | eV |
Total Bonding Energy | -607.9107 | eV |
Sum-of-Fragments: | 0.00000000011638 |
Orthogonalized Fragments: | 0.00046319301243 |
SCF: | 0.00065376347268 |
quad-xx | 17.33234264 |
quad-xy | -3.58253874 |
quad-xz | -3.45261061 |
quad-yy | 18.89800146 |
quad-yz | 4.04484624 |
quad-zz | -36.23034410 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 8.75000 | 8.75598 |
Factor | |
---|---|
Cpu | 883.21 |
System | 32.65 |
Elapsed | 918.35 |