GENERAL INFO
| Title: | /Bodsep_porphyrins bodsep_cr3_s2c_inp |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1445 |
| Program: | ADF 2017 |
| Author: | Swart, Marcel |
| Formula: | C20H12CrN4 |
| 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: | 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 |
| 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 | -246.8179 | eV |
| Kinetic Energy | 236.5730 | eV |
| Coulomb (Steric+OrbInt) Energy | -8.4198 | eV |
| XC Energy | -249.4359 | eV |
| Solvation | -0.2737 | eV |
| Dispersion Energy | -0.7458 | eV |
| Total Bonding Energy | -269.1201 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000005643 |
| Orthogonalized Fragments: | 0.00005679599630 |
| SCF: | 0.00004467729145 |
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)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 9.83161829 | -0.00009758 | 0.00000007 | 14.92603466 | -0.00000000 | -24.75765295 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 3.01084 |
Timing
| Factor | |
|---|---|
| Cpu | 2431.76 |
| System | 67.79 |
| Elapsed | 2499.50 |
Report data
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