GENERAL INFO
| Title: | Complex_7_HS_b3lyp |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1220 |
| Program: | ADF 2013 |
| Author: | Vlahovic, Filip |
| Formula: | C 35 H 55 Fe 1 N 7 O 3 |
| 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) | 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 | -477.0724 | eV |
| Kinetic Energy | 679.3945 | eV |
| Coulomb (Steric+OrbInt) Energy | -214.2871 | eV |
| XC Energy | -674.3136 | eV |
| Solvation | -1.6787 | eV |
| Dispersion Energy | -4.4687 | eV |
| Total Bonding Energy | -692.4260 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00002670150101 |
| Orthogonalized Fragments: | 0.00321481202506 |
| SCF: | 0.00070927505412 |
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 | 19.15651524 |
| quad-xy | -3.11541003 |
| quad-xz | -3.59036919 |
| quad-yy | 17.87228060 |
| quad-yz | 3.98903030 |
| quad-zz | -37.02879585 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 8.75000 | 8.75780 |
Timing
| Factor | |
|---|---|
| Cpu | 3384.53 |
| System | 183.32 |
| Elapsed | 3574.91 |
Input file
Report data
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