GENERAL INFO

Title: /Reference_molecules tBu3P-Ni
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304774
Program: AMS 2023.101
Author: Castro, Abril C.
Formula: C15H27NiO3P
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: 1033.18792264
COSMO surface volume: 2638.95409815

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -187.736774 eV
Kinetic Energy 249.573188 eV
Coulomb (Steric+OrbInt) Energy -94.517028 eV
XC Energy -230.098346 eV
Solvation -0.112247 eV
Dispersion Energy -3.355434 eV
Total Bonding Energy -266.246643 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000018451
Orthogonalized Fragments: 0.00004202423722
SCF: 0.00013011970756

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
-47.65125642 60.72220727 71.91355728 -0.61226756 85.28584668 48.26352399

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.006115 eV

Timing

Factor
Cpu 29532.51115000
System 1434.31060800
Elapsed 33308.21937203

Input file



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