GENERAL INFO
| Title: | /ADF17_calculations/electrochemistry Siii_neutral |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/473 |
| Program: | ADF 2017 |
| Author: | Roser, Morales |
| Formula: | C80U2 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 7 |
| Spin polarization: | 6 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 5 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.40000 | Å |
| Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
| Overlapping Factor (OFAC) | 0.80000 | |
| Dielectric Constant (EPSL) | 9.80000 | |
| 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 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -878.5939 | eV |
| Kinetic Energy | 584.3310 | eV |
| Coulomb (Steric+OrbInt) Energy | 292.3962 | eV |
| XC Energy | -710.9440 | eV |
| Solvation | -0.2006 | eV |
| Dispersion Energy | -5.7744 | eV |
| Total Bonding Energy | -718.7857 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000006571 |
| Orthogonalized Fragments: | 0.00164916801946 |
| SCF: | 0.00282991324305 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -12.43629363 | 17.93874433 | 0.55696937 | 29.37547139 | 1.05896621 | -16.93917775 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 12.00000 | 12.12304 |
Timing
| Factor | |
|---|---|
| Cpu | 9432.64 |
| System | 93.90 |
| Elapsed | 9565.76 |
Report data
This HTML file
