GENERAL INFO
| Title: | Complex_9_HS_s12g |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1164 |
| Program: | ADF 2013 |
| Author: | Vlahovic, Filip |
| Formula: | C 27 H 34 Fe 1 N 4 O 7 S 3 |
| Calculation type: | Single point Quild (Solvation) |
| Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -1 |
| Multiplicity: | 6 |
| Spin polarization: | 5 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 2.94000 | Å |
| Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
| Overlapping Factor (OFAC) | 0.80000 | |
| Dielectric Constant (EPSL) | 8.90000 | |
| 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 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -411.3421 | eV |
| Kinetic Energy | 379.4503 | eV |
| Coulomb (Steric+OrbInt) Energy | 21.2994 | eV |
| XC Energy | -461.7121 | eV |
| Solvation | -3.1443 | eV |
| Dispersion Energy | -2.4079 | eV |
| Total Bonding Energy | -477.8567 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00002944048833 |
| Orthogonalized Fragments: | 0.00347049226731 |
| SCF: | 0.00100569391422 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 55.73252800 |
| quad-xy | 10.68033519 |
| quad-xz | 4.69282616 |
| quad-yy | -41.90485856 |
| quad-yz | -42.73523678 |
| quad-zz | -13.82766944 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 8.75000 | 8.75768 |
Timing
| Factor | |
|---|---|
| Cpu | 1240.41 |
| System | 12.66 |
| Elapsed | 1256.32 |
Input file
Report data
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