GENERAL INFO
| Title: | FeTPP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/65749 |
| Program: | AMS 2021.101 |
| Author: | Nicaso, Marco |
| Formula: | C214H64ClFeN4 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(2V) |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 6 |
| Spin polarization: | 5 |
Solvation input
| Solvent name: | Methanol | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 2.53000 | Å |
| Dielectric Constant (EPSL) | 32.60000 | |
| 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: | 5401.02147935 | |
| COSMO surface volume: | 19036.72903773 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -2273.593698 | eV |
| Kinetic Energy | 1846.299824 | eV |
| Coulomb (Steric+OrbInt) Energy | 365.386072 | eV |
| XC Energy | -2108.405762 | eV |
| Solvation | -1.950323 | eV |
| Dispersion Energy | -17.741288 | eV |
| Total Bonding Energy | -2190.005173 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000076092 |
| Orthogonalized Fragments: | 0.00109710669682 |
| SCF: | 0.00148800522817 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps, both Spins
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.00000000 | 0.00000000 | 0.84269886 | 0.842699 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 195.69757879 | 0.00000000 | 0.00000000 | 193.85195147 | -0.00000000 | -389.54953026 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 8.75000000 | 8.87559762 |
Timing
| Factor | |
|---|---|
| Cpu | 10202.08959000 |
| System | 84.69329300 |
| Elapsed | 10445.63665605 |
Input file
Report data
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