GENERAL INFO
| Title: | /TransitionState_Calculations/h1w5o17_ts1 h1w5o17_ts1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/59068 |
| Program: | ADF 2019 |
| Author: | Petrus, Enric |
| Formula: | HO17W5 |
| Calculation type: | Transition state (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: | -3 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| 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 | -157.3395 | eV |
| Kinetic Energy | 182.2893 | eV |
| Coulomb (Steric+OrbInt) Energy | -41.5281 | eV |
| XC Energy | -172.0951 | eV |
| Solvation | -13.3328 | eV |
| Total Bonding Energy | -202.0061 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000027697 |
| Orthogonalized Fragments: | 0.00021306254397 |
| SCF: | 0.00021270209336 |
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 |
|---|---|---|---|---|---|
| -48.52973535 | -17.21439781 | -4.36567771 | 13.51421355 | 4.77453265 | 35.01552181 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.746533 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.107 | 37.608 | 100.080 | 184.795 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 55.191 | 56.969 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 84.109 | 90.071 | |
| G (kJ.mol-1 // kcal.mol-1) | -19480.3 // -4655.9 |
Report data
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