GENERAL INFO
| Title: | /FeIII fe-aq6 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471890 |
| Program: | AMS 2022.102 |
| Author: | Zlatar, Matija |
| Formula: | H12FeO6 |
| Calculation type: | Geometry optimization Frequencies (Solvation) |
| Method(s): | DFT ( 5. 1. 2 ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(I) |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | 3 |
| Multiplicity: | 6 |
| Spin polarization: | 5 |
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: | 580.59685092 | |
| COSMO surface volume: | 1114.71817863 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -57.166531 | eV |
| Kinetic Energy | 68.038967 | eV |
| Coulomb (Steric+OrbInt) Energy | -6.479823 | eV |
| XC Energy | -64.826249 | eV |
| Solvation | -17.818922 | eV |
| Dispersion Energy | -0.766102 | eV |
| Total Bonding Energy | -79.018663 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000002817599 |
| Orthogonalized Fragments: | 0.00003709653514 |
| SCF: | 0.00003300357110 |
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 |
|---|---|---|---|
| -0.00000000 | -0.00000000 | -0.00000000 | 0.000000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 0.46967306 | 0.11121605 | 0.46256164 | -0.76569619 | -0.25140003 | 0.29602313 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 8.75000000 | 8.75487573 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.865782 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 41.189731 | 28.796416 | 68.881730 | 138.867876 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 99.284790 | 101.062248 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 53.758748 | 59.720089 | |
| G (kJ.mol-1 // kcal.mol-1) | -7372 // -1762 |
Timing
| Factor | |
|---|---|
| Cpu | 1117.15933800 |
| System | 19.94975100 |
| Elapsed | 1279.65640187 |
Input file
Report data
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