GENERAL INFO

Title: /Gold_complexes GreenPhos-11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304761
Program: AMS 2023.101
Author: Castro, Abril C.
Formula: C27H41AuClOP
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: 1618.04856999
COSMO surface volume: 4195.55187334

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -305.227952 eV
Kinetic Energy 384.464995 eV
Coulomb (Steric+OrbInt) Energy -115.647274 eV
XC Energy -370.934495 eV
Solvation -0.448961 eV
Dispersion Energy -4.946195 eV
Total Bonding Energy -412.739872 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000025419
Orthogonalized Fragments: 0.00006723023332
SCF: 0.00018202735306

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
6.08465883 6.64067095 18.11786396 5.98070403 -2.86919398 -12.06536286

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.002422 eV

Timing

Factor
Cpu 20442.39538100
System 411.79153000
Elapsed 21820.84914589

Input file



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