GENERAL INFO
| Title: | Complex_3_HS_b3lyp |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1224 |
| Program: | ADF 2013 |
| Author: | Vlahovic, Filip |
| Formula: | C 21 H 43 Fe 1 N 7 O 4 |
| Calculation type: | Single point Quild (Solvation) |
| Method(s): | DFT ( B3LYP == 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) | 3.33000 | Å |
| Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
| Overlapping Factor (OFAC) | 0.80000 | |
| Dielectric Constant (EPSL) | 38.85000 | |
| 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 | -333.4386 | eV |
| Kinetic Energy | 498.7632 | eV |
| Coulomb (Steric+OrbInt) Energy | -165.7607 | eV |
| XC Energy | -510.4965 | eV |
| Solvation | -2.6557 | eV |
| Dispersion Energy | -3.1994 | eV |
| Total Bonding Energy | -516.7877 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00002633174147 |
| Orthogonalized Fragments: | 0.00174776598966 |
| SCF: | 0.00048087676449 |
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 | -38.80785134 |
| quad-xy | -5.32744569 |
| quad-xz | -9.20388005 |
| quad-yy | 40.29118907 |
| quad-yz | 36.96668987 |
| quad-zz | -1.48333772 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 8.75000 | 8.76035 |
Timing
| Factor | |
|---|---|
| Cpu | 2366.70 |
| System | 84.77 |
| Elapsed | 2452.55 |
Input file
Report data
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