GENERAL INFO
| Title: | /FeS2 fwd_frq_ts_6-5-Fp-Fe_0_5 |
| Browse item: | https://iochem.udg.edu:443/browse/handle/100/5675 |
| Program: | ADF 2019 |
| Author: | Santha Bhaskaran, Athul |
| Formula: | C40H6Fe |
| 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: | 0 |
| Multiplicity: | 5 |
| Spin polarization: | 4 |
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 | -438.4607 | eV |
| Kinetic Energy | 313.9393 | eV |
| Coulomb (Steric+OrbInt) Energy | 132.2848 | eV |
| XC Energy | -381.9612 | eV |
| Solvation | -0.1225 | eV |
| Dispersion Energy | -1.5379 | eV |
| Total Bonding Energy | -375.8582 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000009526 |
| Orthogonalized Fragments: | 0.00039876369877 |
| SCF: | 0.00060572150328 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps, both Spins
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 4.12835521 | -2.97850531 | -0.19030189 | -4.48455036 | -0.76511404 | 0.35619515 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 6.00000 | 6.72990 |
Timing
| Factor | |
|---|---|
| Cpu | 1068.31 |
| System | 6.28 |
| Elapsed | 1076.82 |
Report data
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