GENERAL INFO
| Title: | /Circular_Dichroism CD_Center_of_Cluster_1_(R) |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/34268 |
| Program: | ADF 2019 |
| Author: | Villar-Yanez, Alba |
| Formula: | C23H30O3Si |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( SAOP ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
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 | Å |
| 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 | -252.2575 | eV |
| Kinetic Energy | 616.6536 | eV |
| Coulomb (Steric+OrbInt) Energy | -377.6362 | eV |
| XC Energy | -319.6406 | eV |
| Solvation | -0.6215 | eV |
| Total Bonding Energy | -333.5022 | 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.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 8.78624822 | 6.69991382 | -18.01463001 | -18.84745386 | -10.33289149 | 10.06120564 |
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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