Title: | /Reference_molecules JohnPhos-Au |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/304773 |
Program: | AMS 2023.101 |
Author: | Castro, Abril C. |
Formula: | C20H27AuClP |
Calculation type: | Geometry optimization Frequencies (Solvation) |
Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 0 |
Multiplicity: | 1 |
Solvent name: | Tetrahydrofuran | |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 3.18000 | Å |
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-08 | |
Geometry-dependent empirical factor | 0.00000 | |
COSMO surface area: | 1194.92151539 | |
COSMO surface volume: | 3009.41627480 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -221.141349 | eV |
Kinetic Energy | 272.084685 | eV |
Coulomb (Steric+OrbInt) Energy | -76.904399 | eV |
XC Energy | -260.506557 | eV |
Solvation | -0.493261 | eV |
Dispersion Energy | -3.976769 | eV |
Total Bonding Energy | -290.937645 | eV |
Sum-of-Fragments: | 0.00000000024446 |
Orthogonalized Fragments: | 0.00004999299679 |
SCF: | 0.00012326911612 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-26.44568310 | -8.18960005 | 9.09947359 | 15.11103168 | -1.54214689 | 11.33465142 |
Zero-point | 0.002626 | eV |
Factor | |
---|---|
Cpu | 9979.52938200 |
System | 206.37305200 |
Elapsed | 10793.66210198 |