GENERAL INFO
| Title: | /1V/ICs/IC_HLigand IC_HLigand |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6090 |
| Program: | ADF 2016 |
| Author: | González Fabra, Joan |
| Formula: | C 23 H 18 Cl 6 N 1 O 6 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 | |
| Multiplicity | 1 |
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 | -315.2922 | eV |
| Kinetic Energy | 307.3488 | eV |
| Coulomb (Steric+OrbInt) Energy | -13.2473 | eV |
| XC Energy | -323.4174 | eV |
| Solvation | -1.1651 | eV |
| Dispersion Energy | -1.7130 | eV |
| Total Bonding Energy | -347.4863 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000009714 |
| Orthogonalized Fragments: | 0.00001594936056 |
| SCF: | 0.00001865275995 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Quadrupole Moment (Buckingham convention)
| quad-xx | -28.70121695 |
| quad-xy | 33.80625489 |
| quad-xz | -33.13959065 |
| quad-yy | -23.13623490 |
| quad-yz | 3.87416476 |
| quad-zz | 51.83745185 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 9.973841 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.365 | 38.182 | 134.260 | 217.807 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 250.332 | 252.109 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 128.218 | 134.180 | |
| G (kJ.mol-1 // kcal.mol-1) | -32741.7 // -7825.5 |
Report data
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