GENERAL INFO

Title: /Reference_molecules PPh3-Ni
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304778
Program: AMS 2023.101
Author: Castro, Abril C.
Formula: C21H15NiO3P
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: 1227.24620849
COSMO surface volume: 2781.27208870

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -235.723881 eV
Kinetic Energy 257.070603 eV
Coulomb (Steric+OrbInt) Energy -51.715773 eV
XC Energy -240.671752 eV
Solvation -0.162942 eV
Dispersion Energy -3.216364 eV
Total Bonding Energy -274.420096 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000018719
Orthogonalized Fragments: 0.00005739612716
SCF: 0.00008886579242

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
0.34251846 -0.54926142 -0.40169319 -0.12100391 -0.14160551 -0.22151455

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.002846 eV

Timing

Factor
Cpu 11837.00934400
System 594.22594600
Elapsed 14052.03853011

Input file



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