GENERAL INFO
| Title: | /Gold_complexes GreenPhos-20 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/304752 |
| Program: | AMS 2023.101 |
| Author: | Castro, Abril C. |
| Formula: | C30H55AuClO2P |
| 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: | 1912.97519383 | |
| COSMO surface volume: | 5075.21689299 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -351.959289 | eV |
| Kinetic Energy | 461.975479 | eV |
| Coulomb (Steric+OrbInt) Energy | -154.248742 | eV |
| XC Energy | -448.041635 | eV |
| Solvation | -0.327979 | eV |
| Dispersion Energy | -5.735199 | eV |
| Total Bonding Energy | -498.337356 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000026111 |
| Orthogonalized Fragments: | 0.00007037953288 |
| SCF: | 0.00023686905215 |
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 |
|---|---|---|---|---|---|
| 22.00808083 | 2.12548500 | 4.05331281 | 7.68765118 | -1.99148650 | -29.69573201 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.003677 | eV |
Timing
| Factor | |
|---|---|
| Cpu | 33972.55320100 |
| System | 629.31711700 |
| Elapsed | 36010.53654599 |
Input file
Report data
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