GENERAL INFO
| Title: | Complex_9_HS_s12h |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1144 |
| Program: | ADF 2016 |
| Author: | Vlahovic, Filip |
| Formula: | C27H34FeN4O7S3 |
| Calculation type: | Single point Quild (Solvation) |
| Method(s): | DFT ( S12h == 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 |
| 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 | -428.8421 | eV |
| Kinetic Energy | 522.9880 | eV |
| Coulomb (Steric+OrbInt) Energy | -70.8140 | eV |
| XC Energy | -603.2041 | eV |
| Solvation | -2.7175 | eV |
| Dispersion Energy | -2.5365 | eV |
| Total Bonding Energy | -585.1262 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000011987 |
| Orthogonalized Fragments: | 0.00082689374805 |
| SCF: | 0.00066482160533 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | -9.04843526 |
| quad-xy | 4.06270551 |
| quad-xz | 10.12354826 |
| quad-yy | 33.81617229 |
| quad-yz | 44.90364595 |
| quad-zz | -24.76773703 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 8.75000 | 8.76108 |
Timing
| Factor | |
|---|---|
| Cpu | 5509.37 |
| System | 1166.53 |
| Elapsed | 6682.13 |
Report data
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