GENERAL INFO
| Title: | /TransitionState_Calculations/h3w6o21_ts1 h3w6o21_ts1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/59058 |
| Program: | ADF 2019 |
| Author: | Petrus, Enric |
| Formula: | H3O21W6 |
| 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 | -194.9879 | eV |
| Kinetic Energy | 225.8500 | eV |
| Coulomb (Steric+OrbInt) Energy | -55.8097 | eV |
| XC Energy | -212.0525 | eV |
| Solvation | -13.6766 | eV |
| Total Bonding Energy | -250.6767 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000033932 |
| Orthogonalized Fragments: | 0.00023314840444 |
| SCF: | 0.00024347304971 |
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 |
|---|---|---|---|---|---|
| 280.39483850 | -368.90183900 | -911.66944810 | 490.91474285 | -661.00065234 | -771.30958135 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.627215 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.674 | 39.387 | 126.211 | 213.272 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 79.187 | 80.964 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 105.643 | 111.605 | |
| G (kJ.mol-1 // kcal.mol-1) | -24111.4 // -5762.8 |
Report data
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