GENERAL INFO
| Title: | /Reference_molecules JohnPhos-Ni |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/304772 |
| Program: | AMS 2023.101 |
| Author: | Castro, Abril C. |
| Formula: | C23H27NiO3P |
| 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: | 1261.36444298 | |
| COSMO surface volume: | 3283.31400499 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -262.873815 | eV |
| Kinetic Energy | 315.311849 | eV |
| Coulomb (Steric+OrbInt) Energy | -88.911353 | eV |
| XC Energy | -296.176467 | eV |
| Solvation | -0.151459 | eV |
| Dispersion Energy | -4.378911 | eV |
| Total Bonding Energy | -337.180166 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000018969 |
| Orthogonalized Fragments: | 0.00005946724809 |
| SCF: | 0.00013584378659 |
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 |
|---|---|---|---|---|---|
| -4.59289874 | 0.54671456 | 3.80245557 | 0.15501573 | -4.11074683 | 4.43788301 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.005383 | eV |
Timing
| Factor | |
|---|---|
| Cpu | 24078.42174400 |
| System | 638.10750200 |
| Elapsed | 26362.50665092 |
Input file
Report data
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