Title: | /Gold_complexes GreenPhos-2 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/304770 |
Program: | AMS 2023.101 |
Author: | Castro, Abril C. |
Formula: | C20H39AuClP |
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: | 1355.93161166 | |
COSMO surface volume: | 3390.96823632 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -235.143093 | eV |
Kinetic Energy | 312.137499 | eV |
Coulomb (Steric+OrbInt) Energy | -107.168313 | eV |
XC Energy | -301.345166 | eV |
Solvation | -0.395409 | eV |
Dispersion Energy | -4.029933 | eV |
Total Bonding Energy | -335.944413 | eV |
Sum-of-Fragments: | 0.00000000024567 |
Orthogonalized Fragments: | 0.00004577250366 |
SCF: | 0.00017712640445 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-1.94149601 | 25.15969881 | -0.04104806 | -7.75363315 | -0.59641995 | 9.69512916 |
Zero-point | 0.003844 | eV |
Factor | |
---|---|
Cpu | 10823.49271300 |
System | 343.76857500 |
Elapsed | 11844.71014905 |