GENERAL INFO
| Title: | /Gold_complexes GreenPhos-12 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/304760 |
| Program: | AMS 2023.101 |
| Author: | Castro, Abril C. |
| Formula: | C32H43AuClO3P |
| Calculation type: | Geometry optimization Frequencies (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
Solvation input
| 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: | 1785.87228434 | |
| COSMO surface volume: | 4773.34632915 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -369.687242 | eV |
| Kinetic Energy | 442.787192 | eV |
| Coulomb (Steric+OrbInt) Energy | -111.550481 | eV |
| XC Energy | -432.397071 | eV |
| Solvation | -0.579004 | eV |
| Dispersion Energy | -5.749842 | eV |
| Total Bonding Energy | -477.176450 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000026565 |
| Orthogonalized Fragments: | 0.00008132120775 |
| SCF: | 0.00019520175294 |
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 29.98024639 | -0.59681712 | -24.60783784 | 0.04253992 | 26.77236661 | -30.02278631 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.002352 | eV |
Timing
| Factor | |
|---|---|
| Cpu | 29062.37108300 |
| System | 657.42962000 |
| Elapsed | 30975.30674601 |
Input file
Report data
This HTML file
