GENERAL INFO
| Title: | /free_fullerene_optimisations C84 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/615 |
| Program: | ADF 2013 |
| Author: | Serapian, Stefano |
| Formula: | C 84 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 3.18000 | Å |
| Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
| Overlapping Factor (OFAC) | 0.80000 | |
| Dielectric Constant (EPSL) | 7.58000 | |
| 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
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.28 |
| System | 0.09 |
| Elapsed | 0.40 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -869.6451 | eV |
| Kinetic Energy | 676.1531 | eV |
| Coulomb (Steric+OrbInt) Energy | 182.9030 | eV |
| XC Energy | -721.2480 | eV |
| Solvation | 0.0312 | eV |
| Dispersion Energy | -11.9997 | eV |
| Total Bonding Energy | -743.8055 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000388046316 |
| Orthogonalized Fragments: | 0.01134262577554 |
| SCF: | 0.00354469191664 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 1.32287248 | -0.52445646 | -1.76217028 | -1.10748540 | 0.93720335 | -0.21538708 |
Timing
| Factor | |
|---|---|
| Cpu | 2291.11 |
| System | 49.93 |
| Elapsed | 2382.29 |
Input file
Report data
This HTML file
