GENERAL INFO
| Title: | /Ta Ta02O7-0H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115997 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | O7Ta2 |
| 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: | -4 |
| 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 | 1.22 |
| System | 0.03 |
| Elapsed | 1.29 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.42 |
| System | 0.03 |
| Elapsed | 0.48 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -47.3610 | eV |
| Kinetic Energy | 78.2484 | eV |
| Coulomb (Steric+OrbInt) Energy | -3.7112 | eV |
| XC Energy | -87.0163 | eV |
| Solvation | -29.6505 | eV |
| Total Bonding Energy | -89.4907 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000009998 |
| Orthogonalized Fragments: | 0.00004627844710 |
| SCF: | 0.00006649911346 |
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 |
|---|---|---|---|
| 12.63998019 | -88.07406616 | -70.91717478 | 113.78073610 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 271.87973748 | 54.61310081 | 63.06134562 | -216.47499115 | -312.65824742 | -55.40474633 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.494268 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.355 | 32.298 | 34.404 | 111.057 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 16.377 | 18.154 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 28.592 | 34.553 | |
| G (kJ.mol-1 // kcal.mol-1) | -8694.6 // -2078.1 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Ta | -0.311241 | 5.989849 | 2.521067 |
| Ta | -0.871258 | 3.368209 | 5.083364 |
| O | 0.406895 | 2.072996 | 4.770763 |
| O | -0.111913 | 4.778380 | 1.145532 |
| O | -0.316728 | 5.079599 | 4.271892 |
| O | -1.892631 | 6.915217 | 2.290620 |
| O | -1.043932 | 3.622186 | 6.905216 |
| O | 1.099665 | 7.182487 | 2.489252 |
| O | -2.487280 | 2.805406 | 4.395446 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 9 |
| 3,-1 | 8 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -0.311241 | 5.989849 | 2.521067 | 0.3882649E+07 |
| 2 | -0.871258 | 3.368209 | 5.083364 | 0.3882649E+07 |
| 3 | 0.406895 | 2.072996 | 4.770763 | 0.3189913E+03 |
| 4 | -0.111913 | 4.778380 | 1.145532 | 0.3189984E+03 |
| 5 | -0.316728 | 5.079599 | 4.271892 | 0.3187378E+03 |
| 6 | -1.892631 | 6.915217 | 2.290620 | 0.3189908E+03 |
| 7 | -1.043932 | 3.622186 | 6.905216 | 0.3189901E+03 |
| 8 | 1.099665 | 7.182487 | 2.489252 | 0.3189902E+03 |
| 9 | -2.487280 | 2.805406 | 4.395446 | 0.3189970E+03 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 10 | -0.187834 | 2.672930 | 4.917130 | 0.1835671E+00 | 0.6953868E+00 | 0.1782241E+01 | 0.5875498E+01 | 0.8899359E-02 | 0.2861371E+00 | -0.3984275E+00 | -0.1122904E+00 |
| 11 | -1.157529 | 6.486292 | 2.395605 | 0.1834075E+00 | 0.6948055E+00 | 0.1778661E+01 | 0.5871899E+01 | 0.9054562E-02 | 0.2857937E+00 | -0.3978861E+00 | -0.1120924E+00 |
| 12 | -0.204496 | 5.342395 | 1.782686 | 0.1847307E+00 | 0.7001512E+00 | 0.1809555E+01 | 0.5897298E+01 | 0.8704302E-02 | 0.2887335E+00 | -0.4024293E+00 | -0.1136957E+00 |
| 13 | -0.318179 | 5.499699 | 3.444764 | 0.1266833E+00 | 0.5470093E+00 | 0.9144918E+00 | 0.4025476E+01 | 0.7984095E-02 | 0.1829171E+00 | -0.2290818E+00 | -0.4616476E-01 |
| 14 | -1.736964 | 3.064950 | 4.716105 | 0.1844832E+00 | 0.6991457E+00 | 0.1803869E+01 | 0.5892600E+01 | 0.8738486E-02 | 0.2881820E+00 | -0.4015777E+00 | -0.1133956E+00 |
| 15 | 0.443744 | 6.629286 | 2.501768 | 0.1828697E+00 | 0.6927172E+00 | 0.1765483E+01 | 0.5860845E+01 | 0.1042066E-01 | 0.2846157E+00 | -0.3960521E+00 | -0.1114364E+00 |
| 16 | -0.964351 | 3.501860 | 6.059366 | 0.1829393E+00 | 0.6929071E+00 | 0.1766814E+01 | 0.5862954E+01 | 0.1058523E-01 | 0.2847546E+00 | -0.3962825E+00 | -0.1115278E+00 |
| 17 | -0.580745 | 4.272115 | 4.644880 | 0.1265937E+00 | 0.5468219E+00 | 0.9133393E+00 | 0.4022112E+01 | 0.9501523E-02 | 0.1827778E+00 | -0.2288501E+00 | -0.4607229E-01 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 12 | 1 | 4 | 1.843769 | 1.843789 | 22 |
| 2 | 13 | 1 | 5 | 1.973315 | 1.973459 | 23 |
| 3 | 11 | 1 | 6 | 1.846674 | 1.846694 | 22 |
| 4 | 15 | 1 | 8 | 1.847715 | 1.847739 | 22 |
| 5 | 10 | 2 | 3 | 1.846340 | 1.846361 | 22 |
| 6 | 17 | 2 | 5 | 1.973536 | 1.973678 | 23 |
| 7 | 16 | 2 | 7 | 1.847557 | 1.847581 | 22 |
| 8 | 14 | 2 | 9 | 1.844318 | 1.844338 | 22 |
Timing
| Factor | |
|---|---|
| Cpu | 217.13 |
| System | 71.20 |
| Elapsed | 305.09 |
Report data
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