GENERAL INFO
| Title: | Complex_10_HS_pbe |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1177 |
| Program: | ADF 2013 |
| Author: | Vlahovic, Filip |
| Formula: | C 21 H 42 Fe 1 N 7 O 4 |
| Calculation type: | Single point Quild (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -1 |
| Multiplicity: | 5 |
| Spin polarization: | 4 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 3.13000 | Å |
| Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
| Overlapping Factor (OFAC) | 0.80000 | |
| Dielectric Constant (EPSL) | 38.25000 | |
| 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 | -328.6063 | eV |
| Kinetic Energy | 392.0870 | eV |
| Coulomb (Steric+OrbInt) Energy | -92.2894 | eV |
| XC Energy | -412.6631 | eV |
| Solvation | -2.7418 | eV |
| Dispersion Energy | -2.9607 | eV |
| Total Bonding Energy | -447.1743 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00002709978834 |
| Orthogonalized Fragments: | 0.00172078490656 |
| SCF: | 0.00051177376228 |
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 | 36.30238772 |
| quad-xy | -48.88099936 |
| quad-xz | -10.22097840 |
| quad-yy | -1.00585579 |
| quad-yz | 6.98463020 |
| quad-zz | -35.29653193 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 6.00000 | 6.03338 |
Timing
| Factor | |
|---|---|
| Cpu | 215.91 |
| System | 9.05 |
| Elapsed | 226.95 |
Input file
Report data
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