Title: | /Gold_complexes GreenPhos-6 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/304766 |
Program: | AMS 2023.101 |
Author: | Castro, Abril C. |
Formula: | C31H41AuClP |
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: | 1642.32352445 | |
COSMO surface volume: | 4362.99823594 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -335.540806 | eV |
Kinetic Energy | 412.009476 | eV |
Coulomb (Steric+OrbInt) Energy | -114.875115 | eV |
XC Energy | -396.878430 | eV |
Solvation | -0.505697 | eV |
Dispersion Energy | -5.602961 | eV |
Total Bonding Energy | -441.393543 | eV |
Sum-of-Fragments: | 0.00000000025284 |
Orthogonalized Fragments: | 0.00007217439247 |
SCF: | 0.00018379238699 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
14.79656260 | 7.42867609 | -1.80827074 | -25.78951615 | 9.24337411 | 10.99295355 |
Zero-point | 0.001715 | eV |
Factor | |
---|---|
Cpu | 17319.59563700 |
System | 724.26411600 |
Elapsed | 19177.16039395 |