GENERAL INFO
| Title: | Complex_13_IS_bp86 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1201 |
| Program: | ADF 2013 |
| Author: | Vlahovic, Filip |
| Formula: | C 23 H 21 Fe 1 N 5 O 1 |
| Calculation type: | Single point Quild (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(S) |
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 | -302.6482 | eV |
| Kinetic Energy | 275.4319 | eV |
| Coulomb (Steric+OrbInt) Energy | 9.1227 | eV |
| XC Energy | -300.8163 | eV |
| Solvation | -6.2785 | eV |
| Dispersion Energy | -2.2848 | eV |
| Total Bonding Energy | -327.4732 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00003386827879 |
| Orthogonalized Fragments: | 0.00261667634094 |
| SCF: | 0.00058323174627 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps, both Spins
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 18.06097230 |
| quad-xy | -9.96174177 |
| quad-xz | 0.00000000 |
| quad-yy | -30.81797041 |
| quad-yz | 0.00000000 |
| quad-zz | 12.75699811 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.01501 |
Timing
| Factor | |
|---|---|
| Cpu | 60.23 |
| System | 1.03 |
| Elapsed | 63.14 |
Input file
Report data
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