Title: | /free_fullerene_optimisations C60 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/611 |
Program: | ADF 2013 |
Author: | Serapian, Stefano |
Formula: | C 60 |
Calculation type: | Geometry optimization (Solvation) |
Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 0 |
Multiplicity: | 1 |
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 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.31 |
System | 0.17 |
Elapsed | 0.84 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -619.7938 | eV |
Kinetic Energy | 475.0181 | eV |
Coulomb (Steric+OrbInt) Energy | 138.0624 | eV |
XC Energy | -511.7538 | eV |
Solvation | 0.0216 | eV |
Dispersion Energy | -8.4897 | eV |
Total Bonding Energy | -526.9352 | eV |
Sum-of-Fragments: | 0.00000275084496 |
Orthogonalized Fragments: | 0.00794235191731 |
SCF: | 0.00258721752631 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.05084720 | 0.01882493 | -0.00815718 | -0.04219195 | 0.01220920 | -0.00865525 |
Factor | |
---|---|
Cpu | 1194.81 |
System | 36.21 |
Elapsed | 1234.20 |