Title: | /Fe13/Fe13F24 BS_3_S=45_2 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1308 |
Program: | ADF 2013 |
Author: | Bandeira, Nuno |
Formula: | C 12 H 36 F 24 Fe 13 O 16 |
Calculation type: | Single point (Solvation) |
Method(s): | DFT ( B3LYP == Not Default == ) |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | -5 |
Multiplicity: | 46 |
Spin polarization: | 45 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 1.93000 | Å |
Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
Overlapping Factor (OFAC) | 0.80000 | |
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 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.17 |
System | 0.11 |
Elapsed | 0.32 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.30 |
System | 0.10 |
Elapsed | 0.45 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.28 |
System | 0.12 |
Elapsed | 0.45 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.28 |
System | 0.11 |
Elapsed | 0.45 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.51 |
System | 0.10 |
Elapsed | 0.65 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -389.0512 | eV |
Kinetic Energy | 800.5929 | eV |
Coulomb (Steric+OrbInt) Energy | -311.9820 | eV |
XC Energy | -819.6788 | eV |
Solvation | -32.4941 | eV |
Total Bonding Energy | -752.6133 | eV |
Sum-of-Fragments: | 0.00054830961440 |
Orthogonalized Fragments: | 0.00184739004693 |
SCF: | 0.00094426594820 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.30032583 | 0.14054068 | 0.37871037 | 0.38601727 | 0.18444690 | -0.68634310 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 528.75000 | 538.36170 |
Factor | |
---|---|
Cpu | 8299.65 |
System | 512.73 |
Elapsed | 9045.00 |