GENERAL INFO
| Title: | /Ta Ta01O5-5H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/116008 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H5O5Ta |
| 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 | 0.02 |
| Elapsed | 0.38 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.21 |
| System | 0.03 |
| Elapsed | 1.29 |
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 | -43.2780 | eV |
| Kinetic Energy | 57.6558 | eV |
| Coulomb (Steric+OrbInt) Energy | -23.8961 | eV |
| XC Energy | -56.6861 | eV |
| Solvation | -0.7288 | eV |
| Total Bonding Energy | -66.9333 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000006742 |
| Orthogonalized Fragments: | 0.00003257448795 |
| SCF: | 0.00004833565678 |
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 |
|---|---|---|---|
| 0.75064379 | 2.46456151 | -1.46372452 | 2.96310969 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 4.39915269 | 14.88393443 | 0.23585758 | 1.50085442 | 6.04570198 | -5.90000711 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.675267 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 42.634 | 27.712 | 32.687 | 103.033 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 44.005 | 45.783 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 31.327 | 37.289 | |
| G (kJ.mol-1 // kcal.mol-1) | -6392.6 // -1527.9 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Ta | 2.165368 | 1.351496 | 3.167037 |
| H | 1.532004 | 0.413703 | 0.900225 |
| H | 4.490692 | 2.211741 | 3.917199 |
| H | 1.054660 | -0.095765 | 5.104366 |
| H | 0.556408 | 3.189564 | 3.598018 |
| H | 2.675491 | 2.961982 | 1.244089 |
| O | 0.765510 | 2.366356 | 4.085264 |
| O | 4.051057 | 1.491679 | 3.423710 |
| O | 1.871146 | 0.075197 | 1.752318 |
| O | 1.986931 | 2.900346 | 1.936797 |
| O | 1.859739 | 0.046131 | 4.573705 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 11 |
| 3,-1 | 10 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 2.165368 | 1.351496 | 3.167037 | 0.3882648E+07 |
| 2 | 1.532004 | 0.413703 | 0.900225 | 0.4620145E+00 |
| 3 | 4.490692 | 2.211741 | 3.917199 | 0.4571610E+00 |
| 4 | 1.054660 | -0.095765 | 5.104366 | 0.4647389E+00 |
| 5 | 0.556408 | 3.189564 | 3.598018 | 0.4673151E+00 |
| 6 | 2.675491 | 2.961982 | 1.244089 | 0.4675426E+00 |
| 7 | 0.765510 | 2.366356 | 4.085264 | 0.3187423E+03 |
| 8 | 4.051057 | 1.491679 | 3.423710 | 0.3186305E+03 |
| 9 | 1.871146 | 0.075197 | 1.752318 | 0.3186765E+03 |
| 10 | 1.986931 | 2.900346 | 1.936797 | 0.3186915E+03 |
| 11 | 1.859739 | 0.046131 | 4.573705 | 0.3186253E+03 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 12 | 3.163507 | 1.455665 | 3.322995 | 0.1532261E+00 | 0.6143365E+00 | 0.1318691E+01 | 0.4921467E+01 | 0.7221497E-01 | 0.2283659E+00 | -0.3031478E+00 | -0.7478182E-01 |
| 13 | 1.997717 | 0.696529 | 2.398506 | 0.1487783E+00 | 0.5616011E+00 | 0.1175834E+01 | 0.5125677E+01 | 0.1416502E+00 | 0.2135413E+00 | -0.2866823E+00 | -0.7314099E-01 |
| 14 | 2.093698 | 2.161520 | 2.502443 | 0.1293194E+00 | 0.5149925E+00 | 0.9155751E+00 | 0.4425050E+01 | 0.1450219E+00 | 0.1807849E+00 | -0.2328217E+00 | -0.5203676E-01 |
| 15 | 0.605589 | 3.001794 | 3.707068 | 0.3360354E+00 | -0.1713603E+01 | 0.6329402E+01 | -0.6531477E+01 | 0.2858869E-02 | 0.1807477E+00 | -0.7898961E+00 | -0.6091484E+00 |
| 16 | 1.964701 | 0.670821 | 3.921072 | 0.1393954E+00 | 0.5942303E+00 | 0.1151277E+01 | 0.4345825E+01 | 0.1251074E+00 | 0.2066392E+00 | -0.2647209E+00 | -0.5808167E-01 |
| 17 | 1.425298 | 1.908462 | 3.634025 | 0.1411863E+00 | 0.5028768E+00 | 0.1011504E+01 | 0.5245730E+01 | 0.1754665E+00 | 0.1937276E+00 | -0.2617361E+00 | -0.6800843E-01 |
| 18 | 2.518823 | 2.944671 | 1.404044 | 0.3347598E+00 | -0.1678649E+01 | 0.6177962E+01 | -0.6625348E+01 | 0.4164181E-02 | 0.1836265E+00 | -0.7869153E+00 | -0.6032888E+00 |
| 19 | 4.390538 | 2.051418 | 3.807037 | 0.3328263E+00 | -0.1767066E+01 | 0.6416200E+01 | -0.6233373E+01 | 0.1048366E-02 | 0.1644382E+00 | -0.7706429E+00 | -0.6062047E+00 |
| 20 | 1.235874 | -0.063135 | 4.984024 | 0.3371920E+00 | -0.1773691E+01 | 0.6538618E+01 | -0.6346446E+01 | 0.2899206E-02 | 0.1734113E+00 | -0.7902453E+00 | -0.6168340E+00 |
| 21 | 1.608559 | 0.339853 | 1.093274 | 0.3345206E+00 | -0.1745678E+01 | 0.6393216E+01 | -0.6363371E+01 | 0.2303132E-02 | 0.1719035E+00 | -0.7802265E+00 | -0.6083230E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 17 | 1 | 4 | 1.957724 | 1.958800 | 23 |
| 2 | 12 | 1 | 5 | 1.908234 | 1.910134 | 23 |
| 3 | 13 | 1 | 8 | 1.927935 | 1.929308 | 23 |
| 4 | 14 | 1 | 9 | 1.986018 | 1.987379 | 23 |
| 5 | 16 | 1 | 10 | 1.943220 | 1.945823 | 23 |
| 6 | 21 | 2 | 8 | 0.977582 | 0.977715 | 17 |
| 7 | 19 | 3 | 5 | 0.977394 | 0.977542 | 17 |
| 8 | 15 | 4 | 7 | 0.979185 | 0.979291 | 16 |
| 9 | 20 | 6 | 10 | 0.974622 | 0.974716 | 17 |
| 10 | 18 | 9 | 11 | 0.978651 | 0.978793 | 18 |
Timing
| Factor | |
|---|---|
| Cpu | 262.15 |
| System | 77.10 |
| Elapsed | 359.16 |
Report data
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