GENERAL INFO
| Title: | Complex_3_HS_bp86 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1211 |
| 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 ( Becke88 Perdew86 ) | VWN |
| 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 | -328.5570 | eV |
| Kinetic Energy | 346.4172 | eV |
| Coulomb (Steric+OrbInt) Energy | -37.3337 | eV |
| XC Energy | -418.3391 | eV |
| Solvation | -2.2630 | eV |
| Dispersion Energy | -3.7733 | eV |
| Total Bonding Energy | -443.8489 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00004193776237 |
| Orthogonalized Fragments: | 0.00182569600339 |
| SCF: | 0.00052998743657 |
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 | -36.07483407 |
| quad-xy | -8.01539485 |
| quad-xz | 6.91756709 |
| quad-yy | 37.38363020 |
| quad-yz | -30.68829842 |
| quad-zz | -1.30879613 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 8.75000 | 8.75731 |
Timing
| Factor | |
|---|---|
| Cpu | 195.56 |
| System | 2.52 |
| Elapsed | 198.62 |
Input file
Report data
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