GENERAL INFO
| Title: | Complex_12_IS_b3lyp |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1216 |
| Program: | ADF 2013 |
| Author: | Vlahovic, Filip |
| Formula: | C 19 H 33 Fe 1 N 5 O 1 |
| Calculation type: | Single point Quild (Solvation) |
| Method(s): | DFT ( B3LYP == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 2 |
| Multiplicity: | 3 |
| Spin polarization: | 2 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 2.76000 | Å |
| Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
| Overlapping Factor (OFAC) | 0.80000 | |
| 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 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -277.0722 | eV |
| Kinetic Energy | 379.6813 | eV |
| Coulomb (Steric+OrbInt) Energy | -108.0921 | eV |
| XC Energy | -376.8349 | eV |
| Solvation | -6.0484 | eV |
| Dispersion Energy | -2.7920 | eV |
| Total Bonding Energy | -391.1583 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00002456900475 |
| Orthogonalized Fragments: | 0.00175163498676 |
| SCF: | 0.00052248144365 |
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 | 6.48314431 |
| quad-xy | -5.51256941 |
| quad-xz | 9.88886424 |
| quad-yy | 1.06092890 |
| quad-yz | -0.25949054 |
| quad-zz | -7.54407321 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.02794 |
Timing
| Factor | |
|---|---|
| Cpu | 2788.34 |
| System | 116.69 |
| Elapsed | 2907.22 |
Input file
Report data
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