GENERAL INFO
| Title: | /Ta Ta01O3-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115910 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2O3Ta |
| 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: | 1 |
| 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 | 0.32 |
| System | 0.03 |
| Elapsed | 0.38 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.21 |
| System | 0.03 |
| Elapsed | 1.28 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.43 |
| System | 0.02 |
| Elapsed | 0.48 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -27.7121 | eV |
| Kinetic Energy | 22.9147 | eV |
| Coulomb (Steric+OrbInt) Energy | 0.0149 | eV |
| XC Energy | -25.4352 | eV |
| Solvation | -4.8998 | eV |
| Total Bonding Energy | -35.1176 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000004501 |
| Orthogonalized Fragments: | 0.00002508138852 |
| SCF: | 0.00003393917889 |
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 |
|---|---|---|---|
| 5.54963283 | 3.45413056 | 12.56835607 | 14.16661628 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -10.20220683 | -4.78672319 | 13.25190362 | -16.18699893 | 4.50253755 | 26.38920575 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.759548 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 42.213 | 25.565 | 10.017 | 77.795 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 19.348 | 21.126 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 12.573 | 18.534 | |
| G (kJ.mol-1 // kcal.mol-1) | -3394.5 // -811.3 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Ta | 1.953661 | 1.409853 | 3.244548 |
| O | 0.905674 | 2.838678 | 3.884456 |
| O | 1.632286 | 0.037160 | 4.471766 |
| O | 3.517062 | 2.001391 | 3.646861 |
| H | -0.049381 | 2.663539 | 4.036973 |
| H | 2.288794 | -0.258329 | 5.137101 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 6 |
| 3,-1 | 5 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 1.953661 | 1.409853 | 3.244548 | 0.3882647E+07 |
| 2 | 0.905674 | 2.838678 | 3.884456 | 0.3187438E+03 |
| 3 | 1.632286 | 0.037160 | 4.471766 | 0.3186954E+03 |
| 4 | 3.517062 | 2.001391 | 3.646861 | 0.3194033E+03 |
| 5 | -0.049381 | 2.663539 | 4.036973 | 0.4504631E+00 |
| 6 | 2.288794 | -0.258329 | 5.137101 | 0.4506316E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 7 | 1.372092 | 2.153269 | 3.587885 | 0.1656815E+00 | 0.6311140E+00 | 0.1505310E+01 | 0.5457102E+01 | 0.1219292E+00 | 0.2486879E+00 | -0.3395973E+00 | -0.9090940E-01 |
| 8 | 2.801089 | 1.731274 | 3.464176 | 0.2571567E+00 | 0.9043776E+00 | 0.3520391E+01 | 0.7923672E+01 | 0.8617236E-02 | 0.4493126E+00 | -0.6725307E+00 | -0.2232182E+00 |
| 9 | 0.163802 | 2.698585 | 4.001767 | 0.3279908E+00 | -0.1745870E+01 | 0.6233929E+01 | -0.6157024E+01 | 0.5260986E-02 | 0.1569118E+00 | -0.7502910E+00 | -0.5933792E+00 |
| 10 | 1.810710 | 0.681898 | 3.913622 | 0.1699156E+00 | 0.6671597E+00 | 0.1643156E+01 | 0.5384007E+01 | 0.1042862E+00 | 0.2608596E+00 | -0.3549293E+00 | -0.9406971E-01 |
| 11 | 2.145439 | -0.191598 | 4.989495 | 0.3296241E+00 | -0.1797798E+01 | 0.6488397E+01 | -0.6028887E+01 | 0.3712898E-02 | 0.1519804E+00 | -0.7534104E+00 | -0.6014300E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 7 | 1 | 2 | 1.883959 | 1.885247 | 23 |
| 2 | 10 | 1 | 4 | 1.869126 | 1.870694 | 23 |
| 3 | 8 | 1 | 5 | 1.719301 | 1.719338 | 20 |
| 4 | 9 | 2 | 3 | 0.982886 | 0.983128 | 17 |
| 5 | 11 | 4 | 6 | 0.980300 | 0.980464 | 18 |
Timing
| Factor | |
|---|---|
| Cpu | 76.93 |
| System | 28.38 |
| Elapsed | 111.78 |
Report data
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