GENERAL INFO
| Title: | /FeIII fe-dmso6 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471889 |
| Program: | AMS 2022.102 |
| Author: | Zlatar, Matija |
| Formula: | C12H36FeO6S6 |
| Calculation type: | Geometry optimization Frequencies (Solvation) |
| Method(s): | DFT ( 5. 1. 2 ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| 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: | 1483.20518630 | |
| COSMO surface volume: | 4039.59654320 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -215.355639 | eV |
| Kinetic Energy | 273.157963 | eV |
| Coulomb (Steric+OrbInt) Energy | -73.941648 | eV |
| XC Energy | -258.575146 | eV |
| Solvation | -11.613471 | eV |
| Dispersion Energy | -2.815155 | eV |
| Total Bonding Energy | -289.143094 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000008574856 |
| Orthogonalized Fragments: | 0.00024474956924 |
| SCF: | 0.00018858478335 |
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 |
|---|---|---|---|
| 32.28965108 | 55.92731814 | 0.00001585 | 55.927318 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -163.86671832 | 903.08565356 | -0.02763989 | 877.51475196 | 0.26816520 | -713.64803364 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 8.75000000 | 8.75581005 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 12.771361 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.653584 | 36.295156 | 156.074190 | 237.029204 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 316.945935 | 318.723394 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 130.434147 | 136.395488 | |
| G (kJ.mol-1 // kcal.mol-1) | -26857.7 // -6419.2 |
Timing
| Factor | |
|---|---|
| Cpu | 53641.01424700 |
| System | 399.39875500 |
| Elapsed | 56371.54336095 |
Input file
Report data
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