GENERAL INFO
| Title: | /Nickel_complexes GreenPhos-1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/304751 |
| Program: | AMS 2023.101 |
| Author: | Castro, Abril C. |
| Formula: | C25H31NiO3P |
| 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: | 1374.30131182 | |
| COSMO surface volume: | 3634.11252501 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -286.180511 | eV |
| Kinetic Energy | 346.323899 | eV |
| Coulomb (Steric+OrbInt) Energy | -100.018699 | eV |
| XC Energy | -325.568694 | eV |
| Solvation | -0.163105 | eV |
| Dispersion Energy | -4.481523 | eV |
| Total Bonding Energy | -370.088622 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000019131 |
| Orthogonalized Fragments: | 0.00006276863237 |
| SCF: | 0.00014784791371 |
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 |
|---|---|---|---|---|---|
| 0.42216557 | 5.77500287 | -6.37769185 | 11.28378037 | -3.68474544 | -11.70594594 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.002151 | eV |
Timing
| Factor | |
|---|---|
| Cpu | 18016.00024600 |
| System | 666.32119600 |
| Elapsed | 20290.76385498 |
Input file
Report data
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