GENERAL INFO
| Title: | /Nickel_complexes GreenPhos-15 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/304737 |
| Program: | AMS 2023.101 |
| Author: | Castro, Abril C. |
| Formula: | C33H39NiO6P |
| 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: | 1773.61864880 | |
| COSMO surface volume: | 4773.40087830 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -390.058549 | eV |
| Kinetic Energy | 455.062292 | eV |
| Coulomb (Steric+OrbInt) Energy | -110.977603 | eV |
| XC Energy | -438.705591 | eV |
| Solvation | -0.243841 | eV |
| Dispersion Energy | -5.809633 | eV |
| Total Bonding Energy | -490.732928 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000020923 |
| Orthogonalized Fragments: | 0.00008655020750 |
| SCF: | 0.00018834768394 |
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 |
|---|---|---|---|---|---|
| 4.19818635 | 9.34648225 | 5.89727743 | -12.72884401 | -7.59337799 | 8.53065766 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.003141 | eV |
Timing
| Factor | |
|---|---|
| Cpu | 31334.55384400 |
| System | 699.86747700 |
| Elapsed | 33115.03406310 |
Input file
Report data
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