GENERAL INFO

Title: /Nickel_complexes GreenPhos-11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304741
Program: AMS 2023.101
Author: Castro, Abril C.
Formula: C30H41NiO4P
Calculation type: Geometry optimization Frequencies (Solvation)
Method(s): DFT ( Becke88 Perdew86 )
VWN
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å] (optimized)

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: 1747.78845391
COSMO surface volume: 4539.46220635

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -346.989736 eV
Kinetic Energy 427.176808 eV
Coulomb (Steric+OrbInt) Energy -127.669566 eV
XC Energy -406.462755 eV
Solvation -0.146261 eV
Dispersion Energy -5.081484 eV
Total Bonding Energy -459.172989 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000019930
Orthogonalized Fragments: 0.00007611773190
SCF: 0.00019117645324

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
1.55494982 -5.07849369 -3.58954789 -2.37434694 -0.88491543 0.81939713

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.002403 eV

Timing

Factor
Cpu 25369.61098100
System 711.10605800
Elapsed 27213.26116514

Input file



Report data Creative Commons License
This HTML file Creative Commons License