GENERAL INFO
| Title: | cA_BPPE_opt |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1303 |
| Program: | ADF 2017 |
| Author: | Swart, Marcel |
| Formula: | C36H31Fe2N6O5 |
| Calculation type: | Single point Quild (Solvation) |
| Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 1 |
| 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 | -466.8949 | eV |
| Kinetic Energy | 464.9866 | eV |
| Coulomb (Steric+OrbInt) Energy | -30.5076 | eV |
| XC Energy | -503.7560 | eV |
| Solvation | -1.8654 | eV |
| Dispersion Energy | -2.4417 | eV |
| Total Bonding Energy | -540.4790 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000019030 |
| Orthogonalized Fragments: | 0.00056994997856 |
| SCF: | 0.00073086371327 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | 98.76945796 |
| quad-xy | -2.06508440 |
| quad-xz | -0.89321999 |
| quad-yy | -45.92713948 |
| quad-yz | 0.58850641 |
| quad-zz | -52.84231848 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 4.02912 |
Timing
| Factor | |
|---|---|
| Cpu | 1712.47 |
| System | 17.16 |
| Elapsed | 1736.89 |
Report data
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