GENERAL INFO
| Title: | /Radical/Rad1 Rad1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6026 |
| Program: | ADF 2016 |
| Author: | González Fabra, Joan |
| Formula: | C 22 H 16 Cl 6 N 1 O 5 V 1 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
| Overlapping Factor (OFAC) | 0.80000 | |
| Dielectric Constant (EPSL) | 78.39000 | |
| 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 | -295.8544 | eV |
| Kinetic Energy | 284.7153 | eV |
| Coulomb (Steric+OrbInt) Energy | -6.4863 | eV |
| XC Energy | -302.1076 | eV |
| Solvation | -0.9020 | eV |
| Dispersion Energy | -1.5398 | eV |
| Total Bonding Energy | -322.1747 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000009234 |
| Orthogonalized Fragments: | 0.00001550643091 |
| SCF: | 0.00000868494606 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -27.97021857 | 17.00408785 | -29.38327308 | 0.33887860 | 7.78364924 | 27.63133996 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.01834 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 8.969697 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.227 | 37.976 | 128.943 | 212.146 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 226.588 | 228.365 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 124.113 | 130.075 | |
| G (kJ.mol-1 // kcal.mol-1) | -30391.8 // -7263.8 |
Report data
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