GENERAL INFO
| Title: | /FeIII fe-ls-opt-cosmo |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471884 |
| Program: | AMS 2022.102 |
| Author: | Zlatar, Matija |
| Formula: | C12H14FeN8S4 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( 5. 1. 2 ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 1 |
| Multiplicity: | 2 |
| Spin polarization: | 1 |
Solvation input
| Solvent name: | DMSO | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 3.04000 | Å |
| Dielectric Constant (EPSL) | 46.70000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 | |
| COSMO surface area: | 1193.36971936 | |
| COSMO surface volume: | 2649.12656677 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -234.830292 | eV |
| Kinetic Energy | 225.943067 | eV |
| Coulomb (Steric+OrbInt) Energy | -6.247414 | eV |
| XC Energy | -216.880674 | eV |
| Solvation | -1.957534 | eV |
| Dispersion Energy | -2.099951 | eV |
| Total Bonding Energy | -236.072802 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000006643942 |
| Orthogonalized Fragments: | 0.00014234403598 |
| SCF: | 0.00016333122057 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps, both Spins
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 18.09625725 | 6.62269325 | 3.46232436 | 7.473136 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 310.35948252 | 183.25756601 | 95.88009431 | -135.29103905 | 30.12529079 | -175.06844346 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.75000000 | 0.77606528 |
Timing
| Factor | |
|---|---|
| Cpu | 13369.30910200 |
| System | 43.08579500 |
| Elapsed | 13469.01765084 |
Input file
Report data
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