GENERAL INFO
| Title: | /Bodsep_porphyrins bodsep_fe1_s2c_inp |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1442 |
| Program: | ADF 2017 |
| Author: | Swart, Marcel |
| Formula: | C20H12FeN4 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
| Spin polarization: | 0 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 2.76000 | Å |
| 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 | -250.5427 | eV |
| Kinetic Energy | 231.4683 | eV |
| Coulomb (Steric+OrbInt) Energy | 6.2362 | eV |
| XC Energy | -254.0884 | eV |
| Solvation | -0.2529 | eV |
| Dispersion Energy | -0.7783 | eV |
| Total Bonding Energy | -267.9578 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000008789 |
| Orthogonalized Fragments: | 0.00006059639599 |
| SCF: | 0.00004420339393 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps, both Spins
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 13.77260024 |
| quad-xy | 0.36971909 |
| quad-xz | 0.16341358 |
| quad-yy | 13.77147124 |
| quad-yz | -0.16345246 |
| quad-zz | -27.54407148 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 1.00536 |
Timing
| Factor | |
|---|---|
| Cpu | 4580.86 |
| System | 21.69 |
| Elapsed | 4608.01 |
Report data
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