GENERAL INFO
| Title: | /Ta Ta01O4-3H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115996 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H3O4Ta |
| 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: | 0 |
| 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 |
| 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
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.33 |
| System | 0.03 |
| Elapsed | 0.38 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.22 |
| System | 0.02 |
| Elapsed | 1.29 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.44 |
| System | 0.01 |
| Elapsed | 0.48 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -34.4327 | eV |
| Kinetic Energy | 44.5986 | eV |
| Coulomb (Steric+OrbInt) Energy | -18.5000 | eV |
| XC Energy | -43.2785 | eV |
| Solvation | -0.8241 | eV |
| Total Bonding Energy | -52.4367 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000005590 |
| Orthogonalized Fragments: | 0.00003927688513 |
| SCF: | 0.00005046468020 |
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.59700078 | -1.71890651 | -0.47477648 | 3.15031194 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -7.19924608 | -15.37250515 | -12.99429701 | -2.16623894 | -10.56642035 | 9.36548503 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.079006 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 42.425 | 26.800 | 19.523 | 88.748 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 28.235 | 30.012 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 20.821 | 26.782 | |
| G (kJ.mol-1 // kcal.mol-1) | -5042 // -1205.1 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Ta | 1.825630 | 1.333880 | 3.347472 |
| H | 2.010614 | 0.875230 | 0.830553 |
| H | 2.103544 | -0.516288 | 5.112561 |
| H | -0.093554 | 2.907388 | 3.893500 |
| O | 0.884574 | 2.933392 | 3.881894 |
| O | 1.428994 | -0.139048 | 4.514668 |
| O | 3.520927 | 1.760739 | 3.443009 |
| O | 1.360632 | 0.813291 | 1.557761 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 8 |
| 3,-1 | 7 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 1.825630 | 1.333880 | 3.347472 | 0.3882649E+07 |
| 2 | 2.010614 | 0.875230 | 0.830553 | 0.4613410E+00 |
| 3 | 2.103544 | -0.516288 | 5.112561 | 0.4612916E+00 |
| 4 | -0.093554 | 2.907388 | 3.893500 | 0.4606305E+00 |
| 5 | 0.884574 | 2.933392 | 3.881894 | 0.3186581E+03 |
| 6 | 1.428994 | -0.139048 | 4.514668 | 0.3186365E+03 |
| 7 | 3.520927 | 1.760739 | 3.443009 | 0.3192614E+03 |
| 8 | 1.360632 | 0.813291 | 1.557761 | 0.3186419E+03 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 9 | 1.607540 | 1.065083 | 2.387358 | 0.1484845E+00 | 0.6003130E+00 | 0.1238459E+01 | 0.4779372E+01 | 0.9516762E-01 | 0.2195988E+00 | -0.2891194E+00 | -0.6952055E-01 |
| 10 | 1.300166 | 2.167739 | 3.626776 | 0.1456262E+00 | 0.5807091E+00 | 0.1166914E+01 | 0.4783220E+01 | 0.1102466E+00 | 0.2125206E+00 | -0.2798640E+00 | -0.6734339E-01 |
| 11 | 1.865781 | 0.862090 | 0.995608 | 0.3338190E+00 | -0.1745745E+01 | 0.6416203E+01 | -0.6340899E+01 | 0.1202616E-02 | 0.1702755E+00 | -0.7769873E+00 | -0.6067118E+00 |
| 12 | 1.644807 | 0.552428 | 3.978470 | 0.1483759E+00 | 0.6018023E+00 | 0.1239716E+01 | 0.4761734E+01 | 0.9433184E-01 | 0.2197013E+00 | -0.2889521E+00 | -0.6925074E-01 |
| 13 | 1.953179 | -0.429988 | 4.977365 | 0.3339097E+00 | -0.1748650E+01 | 0.6428127E+01 | -0.6333229E+01 | 0.1214441E-02 | 0.1700001E+00 | -0.7771628E+00 | -0.6071627E+00 |
| 14 | 0.127567 | 2.910176 | 3.889889 | 0.3329093E+00 | -0.1721427E+01 | 0.6278662E+01 | -0.6401294E+01 | 0.2126847E-02 | 0.1722355E+00 | -0.7748277E+00 | -0.6025922E+00 |
| 15 | 2.741567 | 1.564691 | 3.399147 | 0.2360691E+00 | 0.8444337E+00 | 0.2960051E+01 | 0.7358332E+01 | 0.5880626E-02 | 0.3996399E+00 | -0.5881714E+00 | -0.1885315E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 10 | 1 | 3 | 1.931225 | 1.932585 | 23 |
| 2 | 12 | 1 | 4 | 1.920724 | 1.922253 | 23 |
| 3 | 15 | 1 | 5 | 1.750820 | 1.750820 | 20 |
| 4 | 9 | 1 | 8 | 1.921016 | 1.922491 | 23 |
| 5 | 11 | 2 | 8 | 0.977315 | 0.977447 | 18 |
| 6 | 14 | 3 | 7 | 0.978542 | 0.978706 | 17 |
| 7 | 13 | 4 | 6 | 0.977141 | 0.977273 | 18 |
Timing
| Factor | |
|---|---|
| Cpu | 155.47 |
| System | 52.93 |
| Elapsed | 220.61 |
Report data
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