Title: /Circular_Dichroism CD_Center_of_Cluster_7_(R)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34262
Program: ADF 2019
Author: Villar-Yanez, Alba
Formula: C23H30O3Si
Calculation type: Single point (Solvation)
Method(s): DFT ( SAOP )
VWN
Core Treatment : Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge 0

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 2.76000
Dielectric Constant (EPSL) 37.50000
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

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -252.5219 eV
Kinetic Energy 617.8234 eV
Coulomb (Steric+OrbInt) Energy -378.0739 eV
XC Energy -320.0045 eV
Solvation -0.5655 eV
Total Bonding Energy -333.3425 eV

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Quadrupole Moment (Buckingham convention)

quad-xx 7.84221727
quad-xy -16.28393316
quad-xz 25.13811714
quad-yy -17.43625782
quad-yz 10.55490160
quad-zz 9.59404055

Final Excitation Energies

Symmetry A
Excitation energies E in a.u. , dE wrt prev. cycle,oscillator strengths f in a.u.
Transition dipole moments mu (x,y,z) in a.u. (weak excitations are not printed)
Symmetry A
Excitation energies E in a.u. , dE wrt prev. cycle,oscillator strengths f in a.u.
Transition dipole moments mu (x,y,z) in a.u. (weak excitations are not printed)

Rotatory strengths

Symmetry A
Excitation energies E in a.u. , dE wrt prev. cycle,oscillator strengths f in a.u.

Rotatory strengths R in 10**(-40) esu**2 * cm**2 , (multiply by 1.07827 to obtain reduced rotatory strengths), magnetic transition dipole vectors m in a.u.:
Symmetry A
Excitation energies E in a.u. , dE wrt prev. cycle,oscillator strengths f in a.u.

Rotatory strengths R in 10**(-40) esu**2 * cm**2 , (multiply by 1.07827 to obtain reduced rotatory strengths), magnetic transition dipole vectors m in a.u.:


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