GENERAL INFO
| Title: | /PTaW P01Ta01W04O19-2H-iso-96 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/116077 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2O19PTaW4 |
| 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: | -2 |
| 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 | 0.35 |
| System | 0.02 |
| Elapsed | 0.40 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.59 |
| System | 0.02 |
| Elapsed | 0.65 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.35 |
| System | 0.01 |
| Elapsed | 1.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.31 |
| System | 0.05 |
| Elapsed | 1.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.46 |
| System | 0.02 |
| Elapsed | 0.51 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -187.3943 | eV |
| Kinetic Energy | 194.1673 | eV |
| Coulomb (Steric+OrbInt) Energy | -28.3782 | eV |
| XC Energy | -194.1916 | eV |
| Solvation | -7.1610 | eV |
| Total Bonding Energy | -222.9579 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000029714 |
| Orthogonalized Fragments: | 0.00031232835737 |
| SCF: | 0.00023199661679 |
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 |
|---|---|---|---|
| 16.02473567 | 7.20509823 | 7.73467876 | 19.19715732 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 29.89945532 | 1.67304625 | 20.11801141 | -52.77025062 | -11.70617813 | 22.87079531 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.311155 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.255 | 38.379 | 120.726 | 206.360 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 71.591 | 73.369 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 100.279 | 106.241 | |
| G (kJ.mol-1 // kcal.mol-1) | -21460.1 // -5129.1 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -2.955839 | 2.640482 | 1.384854 |
| O | 2.783569 | 1.328303 | -0.473569 |
| O | 1.029238 | -4.130652 | -0.329182 |
| O | -1.371039 | 0.227756 | 1.075535 |
| O | 1.550886 | 3.965391 | -0.756490 |
| O | -3.581815 | 2.826732 | -1.275611 |
| O | 3.161777 | -0.709002 | 1.646675 |
| O | -1.221859 | -2.261471 | -0.316084 |
| O | 0.412334 | -2.692444 | -2.739191 |
| O | -0.876539 | 2.370163 | -0.764869 |
| O | -3.480793 | 0.208551 | -0.337556 |
| O | 0.888952 | -0.528078 | 0.072561 |
| O | -3.225888 | -1.941617 | 1.819797 |
| O | -3.993767 | -2.524215 | -0.764160 |
| O | 2.669845 | -1.799862 | -1.064525 |
| O | 1.118476 | 1.864514 | -2.527260 |
| O | 0.503030 | -0.449245 | 2.636431 |
| O | 5.096734 | -0.405666 | -0.451808 |
| O | 0.755409 | 1.680816 | 1.185192 |
| Ta | 0.662358 | -2.514067 | -0.983955 |
| W | 1.057927 | 2.309375 | -0.843676 |
| W | -2.869033 | -1.560810 | 0.156306 |
| W | -2.615569 | 1.910361 | -0.154809 |
| W | 3.267346 | -0.410175 | -0.061265 |
| P | 0.150820 | 0.250081 | 1.245014 |
| H | 5.762711 | -0.309198 | 0.261558 |
| H | 1.480927 | -0.619925 | 2.665585 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 27 |
| 3,-1 | 32 |
| 3,+1 | 6 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -2.955839 | 2.640482 | 1.384854 | 0.3193395E+03 |
| 2 | 2.783569 | 1.328303 | -0.473569 | 0.3189046E+03 |
| 3 | 1.029238 | -4.130652 | -0.329182 | 0.3191736E+03 |
| 4 | -1.371039 | 0.227756 | 1.075535 | 0.3188413E+03 |
| 5 | 1.550886 | 3.965391 | -0.756490 | 0.3193853E+03 |
| 6 | -3.581815 | 2.826732 | -1.275611 | 0.3193255E+03 |
| 7 | 3.161777 | -0.709002 | 1.646675 | 0.3193525E+03 |
| 8 | -1.221859 | -2.261471 | -0.316084 | 0.3187610E+03 |
| 9 | 0.412334 | -2.692444 | -2.739191 | 0.3191737E+03 |
| 10 | -0.876539 | 2.370163 | -0.764869 | 0.3187656E+03 |
| 11 | -3.480793 | 0.208551 | -0.337556 | 0.3188699E+03 |
| 12 | 0.888952 | -0.528078 | 0.072561 | 0.3187671E+03 |
| 13 | -3.225888 | -1.941617 | 1.819797 | 0.3193096E+03 |
| 14 | -3.993767 | -2.524215 | -0.764160 | 0.3193004E+03 |
| 15 | 2.669845 | -1.799862 | -1.064525 | 0.3190150E+03 |
| 16 | 1.118476 | 1.864514 | -2.527260 | 0.3193469E+03 |
| 17 | 0.503030 | -0.449245 | 2.636431 | 0.3187041E+03 |
| 18 | 5.096734 | -0.405666 | -0.451808 | 0.3186894E+03 |
| 19 | 0.755409 | 1.680816 | 1.185192 | 0.3188925E+03 |
| 20 | 0.662358 | -2.514067 | -0.983955 | 0.3882647E+07 |
| 21 | 1.057927 | 2.309375 | -0.843676 | 0.4361415E+07 |
| 22 | -2.869033 | -1.560810 | 0.156306 | 0.4361416E+07 |
| 23 | -2.615569 | 1.910361 | -0.154809 | 0.4361416E+07 |
| 24 | 3.267346 | -0.410175 | -0.061265 | 0.4361416E+07 |
| 25 | 0.150820 | 0.250081 | 1.245014 | 0.2439599E+04 |
| 26 | 5.762711 | -0.309198 | 0.261558 | 0.4492444E+00 |
| 27 | 1.480927 | -0.619925 | 2.665585 | 0.4407100E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 28 | -3.061349 | 0.996246 | -0.241264 | 0.1501259E+00 | 0.5918221E+00 | 0.1212623E+01 | 0.4937587E+01 | 0.3548876E-01 | 0.2203942E+00 | -0.2928329E+00 | -0.7243869E-01 |
| 29 | -1.939803 | 1.048360 | 0.468682 | 0.4319824E-01 | 0.1699728E+00 | 0.7061384E-01 | 0.2156142E+01 | 0.2760020E-01 | 0.4359902E-01 | -0.4470485E-01 | -0.1105829E-02 |
| 30 | -1.682746 | 2.147092 | -0.470086 | 0.1524437E+00 | 0.6485511E+00 | 0.1341186E+01 | 0.4622227E+01 | 0.2754338E-01 | 0.2329981E+00 | -0.3038585E+00 | -0.7086035E-01 |
| 33 | 0.528089 | -2.611877 | -1.930591 | 0.2180795E+00 | 0.7930601E+00 | 0.2510858E+01 | 0.6865391E+01 | 0.2633779E-01 | 0.3590378E+00 | -0.5198106E+00 | -0.1607728E+00 |
| 35 | 1.325621 | 3.208261 | -0.798592 | 0.2490682E+00 | 0.8796260E+00 | 0.3270134E+01 | 0.7724058E+01 | 0.1662819E-01 | 0.4296994E+00 | -0.6394924E+00 | -0.2097929E+00 |
| 36 | -3.063156 | -1.768116 | 1.057644 | 0.2406924E+00 | 0.8559818E+00 | 0.3055882E+01 | 0.7497549E+01 | 0.3411054E-02 | 0.4100705E+00 | -0.6061456E+00 | -0.1960751E+00 |
| 37 | -2.069098 | -0.645617 | 0.619135 | 0.3531736E-01 | 0.1384980E+00 | 0.4353075E-01 | 0.1891545E+01 | 0.7304815E-01 | 0.3399864E-01 | -0.3337277E-01 | 0.6258682E-03 |
| 38 | -3.178074 | -0.612944 | -0.096139 | 0.1426560E+00 | 0.5713723E+00 | 0.1098718E+01 | 0.4697253E+01 | 0.3406597E-01 | 0.2070571E+00 | -0.2712711E+00 | -0.6421399E-01 |
| 39 | 0.311942 | -0.032514 | 1.799332 | 0.1888238E+00 | 0.5388031E+00 | 0.1666579E+01 | 0.7948358E+01 | 0.9550035E-01 | 0.2682422E+00 | -0.4017836E+00 | -0.1335414E+00 |
| 40 | 0.447336 | -0.071557 | 0.776601 | 0.1887726E+00 | 0.5965436E+00 | 0.1749529E+01 | 0.7175782E+01 | 0.3570543E-01 | 0.2777851E+00 | -0.4064342E+00 | -0.1286492E+00 |
| 41 | 0.395609 | 0.829248 | 1.215696 | 0.2052094E+00 | 0.7314223E+00 | 0.2340974E+01 | 0.6726263E+01 | 0.4485888E-01 | 0.3268928E+00 | -0.4709301E+00 | -0.1440373E+00 |
| 42 | 1.957317 | 1.775178 | -0.639352 | 0.1147250E+00 | 0.4649069E+00 | 0.6954823E+00 | 0.4014926E+01 | 0.2189561E-01 | 0.1552581E+00 | -0.1942895E+00 | -0.3903138E-01 |
| 43 | 0.889484 | 1.951835 | 0.209049 | 0.8771600E-01 | 0.3403666E+00 | 0.3530296E+00 | 0.3505885E+01 | 0.1157828E-01 | 0.1064480E+00 | -0.1278044E+00 | -0.2135637E-01 |
| 44 | 4.247419 | -0.404565 | -0.238129 | 0.1701489E+00 | 0.6644226E+00 | 0.1589908E+01 | 0.5418560E+01 | 0.1180339E+00 | 0.2607460E+00 | -0.3553864E+00 | -0.9464036E-01 |
| 45 | -1.984981 | -1.929439 | -0.098274 | 0.1739903E+00 | 0.7244661E+00 | 0.1745896E+01 | 0.5157867E+01 | 0.9566137E-02 | 0.2764402E+00 | -0.3717638E+00 | -0.9532366E-01 |
| 47 | 0.030070 | 2.330667 | -0.786605 | 0.1390995E+00 | 0.5844885E+00 | 0.1095202E+01 | 0.4402639E+01 | 0.1866273E-01 | 0.2046353E+00 | -0.2631484E+00 | -0.5851311E-01 |
| 48 | 0.759095 | -1.485874 | -0.415633 | 0.6072459E-01 | 0.2732390E+00 | 0.1893797E+00 | 0.2365982E+01 | 0.1086451E+00 | 0.7247644E-01 | -0.7664314E-01 | -0.4166691E-02 |
| 49 | 2.931245 | -1.155313 | -0.593816 | 0.1988891E+00 | 0.7370643E+00 | 0.2097257E+01 | 0.6335672E+01 | 0.3580146E-01 | 0.3174190E+00 | -0.4505719E+00 | -0.1331529E+00 |
| 50 | -0.467477 | 0.238594 | 1.172529 | 0.2141553E+00 | 0.8378027E+00 | 0.2823677E+01 | 0.6305013E+01 | 0.3165810E-01 | 0.3597320E+00 | -0.5100133E+00 | -0.1502813E+00 |
| 51 | 0.860348 | -3.386321 | -0.632291 | 0.2178010E+00 | 0.7940208E+00 | 0.2510148E+01 | 0.6842494E+01 | 0.2736487E-01 | 0.3587152E+00 | -0.5189252E+00 | -0.1602100E+00 |
| 52 | 3.204450 | -0.572146 | 0.864303 | 0.2443144E+00 | 0.8824184E+00 | 0.3212930E+01 | 0.7456247E+01 | 0.4848831E-02 | 0.4212168E+00 | -0.6218290E+00 | -0.2006122E+00 |
| 53 | -3.478162 | -2.082559 | -0.340670 | 0.2397999E+00 | 0.8763376E+00 | 0.3087291E+01 | 0.7278189E+01 | 0.1715781E-01 | 0.4118126E+00 | -0.6045407E+00 | -0.1927281E+00 |
| 56 | 1.710249 | -2.128011 | -1.013294 | 0.8421213E-01 | 0.3672262E+00 | 0.3908608E+00 | 0.3036015E+01 | 0.4131109E-01 | 0.1076587E+00 | -0.1235109E+00 | -0.1585216E-01 |
| 57 | -0.333031 | -2.372395 | -0.628144 | 0.1101960E+00 | 0.5025368E+00 | 0.7370467E+00 | 0.3473134E+01 | 0.1616947E-01 | 0.1564802E+00 | -0.1873262E+00 | -0.3084599E-01 |
| 58 | 2.043750 | -0.455580 | 0.021185 | 0.4851559E-01 | 0.1899501E+00 | 0.8722643E-01 | 0.2341221E+01 | 0.5855829E-01 | 0.5018815E-01 | -0.5288878E-01 | -0.2700625E-02 |
| 59 | 2.049392 | -0.630225 | 2.234867 | 0.2300732E-01 | 0.8125690E-01 | 0.2127273E-01 | 0.1578325E+01 | 0.7276486E-01 | 0.1888656E-01 | -0.1745889E-01 | 0.1427668E-02 |
| 60 | 2.990040 | 0.516094 | -0.281412 | 0.1772416E+00 | 0.7034285E+00 | 0.1727701E+01 | 0.5478595E+01 | 0.4091809E-01 | 0.2778131E+00 | -0.3797690E+00 | -0.1019560E+00 |
| 61 | -3.138993 | 2.406351 | -0.760484 | 0.2417328E+00 | 0.8917690E+00 | 0.3161463E+01 | 0.7248590E+01 | 0.2056132E-01 | 0.4179643E+00 | -0.6129864E+00 | -0.1950221E+00 |
| 62 | -2.801016 | 2.307035 | 0.679864 | 0.2444237E+00 | 0.8669969E+00 | 0.3160939E+01 | 0.7594533E+01 | 0.3019908E-02 | 0.4188510E+00 | -0.6209528E+00 | -0.2021018E+00 |
| 63 | 1.090621 | 2.064888 | -1.754267 | 0.2412727E+00 | 0.8938495E+00 | 0.3167178E+01 | 0.7208790E+01 | 0.3351513E-01 | 0.4174571E+00 | -0.6114519E+00 | -0.1939947E+00 |
| 64 | 5.613170 | -0.330207 | 0.106430 | 0.3293460E+00 | -0.1796321E+01 | 0.6413743E+01 | -0.6025363E+01 | 0.1203991E-02 | 0.1515917E+00 | -0.7522636E+00 | -0.6006719E+00 |
| 65 | 1.265497 | -0.579960 | 2.655116 | 0.3209640E+00 | -0.1707994E+01 | 0.5939474E+01 | -0.6070448E+01 | 0.9005342E-02 | 0.1473464E+00 | -0.7216912E+00 | -0.5743449E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 31 | 1.383185 | 0.823974 | -0.102976 | 0.1620223E-01 | 0.6451860E-01 | 0.2885342E-02 | 0.1108034E+01 | -0.1204353E+01 | 0.1373180E-01 | -0.1133395E-01 | 0.2397851E-02 |
| 32 | -0.607940 | 1.352995 | 0.267788 | 0.1375828E-01 | 0.5857244E-01 | 0.2988085E-02 | 0.9293803E+00 | -0.1555161E+01 | 0.1203024E-01 | -0.9417375E-02 | 0.2612867E-02 |
| 34 | 1.530396 | -1.414447 | -0.541644 | 0.3006355E-01 | 0.1270847E+00 | 0.1746612E-01 | 0.1576113E+01 | -0.1984312E+01 | 0.2952660E-01 | -0.2728203E-01 | 0.2244567E-02 |
| 46 | -2.372288 | -0.084990 | 0.378074 | 0.2692847E-01 | 0.1085807E+00 | 0.1549399E-01 | 0.1535371E+01 | -0.3389949E+01 | 0.2504310E-01 | -0.2294103E-01 | 0.2102074E-02 |
| 54 | -0.638492 | -0.994796 | 0.291428 | 0.1078136E-01 | 0.4765445E-01 | 0.1853464E-02 | 0.7608500E+00 | -0.1472329E+01 | 0.9453153E-02 | -0.6992694E-02 | 0.2460459E-02 |
| 55 | 1.692955 | -0.454833 | 1.495407 | 0.1160170E-01 | 0.5172070E-01 | 0.2016871E-02 | 0.7921690E+00 | -0.1386292E+01 | 0.1032726E-01 | -0.7724353E-02 | 0.2602911E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 62 | 1 | 10 | 1.737648 | 1.737709 | 21 |
| 2 | 51 | 2 | 5 | 1.782323 | 1.782364 | 22 |
| 3 | 57 | 2 | 13 | 2.014976 | 2.015101 | 25 |
| 4 | 33 | 2 | 14 | 1.781904 | 1.781948 | 22 |
| 5 | 48 | 2 | 18 | 2.260912 | 2.262155 | 27 |
| 6 | 56 | 2 | 21 | 2.132273 | 2.132689 | 25 |
| 7 | 42 | 3 | 4 | 2.019238 | 2.019801 | 25 |
| 8 | 60 | 3 | 12 | 1.851037 | 1.851518 | 22 |
| 9 | 35 | 4 | 7 | 1.730029 | 1.730127 | 21 |
| 10 | 47 | 4 | 16 | 1.937025 | 1.937484 | 23 |
| 11 | 63 | 4 | 22 | 1.742418 | 1.742451 | 21 |
| 12 | 43 | 4 | 25 | 2.145440 | 2.146822 | 25 |
| 13 | 37 | 6 | 8 | 2.507576 | 2.508849 | 29 |
| 14 | 29 | 6 | 10 | 2.427707 | 2.429321 | 27 |
| 15 | 50 | 6 | 15 | 1.531429 | 1.531514 | 21 |
| 16 | 45 | 8 | 13 | 1.851287 | 1.851364 | 22 |
| 17 | 38 | 8 | 17 | 1.936178 | 1.936813 | 25 |
| 18 | 36 | 8 | 19 | 1.743434 | 1.743489 | 21 |
| 19 | 53 | 8 | 20 | 1.743684 | 1.743713 | 21 |
| 20 | 61 | 9 | 10 | 1.740564 | 1.740584 | 21 |
| 21 | 30 | 10 | 16 | 1.899426 | 1.899718 | 23 |
| 22 | 28 | 10 | 17 | 1.917855 | 1.918435 | 23 |
| 23 | 52 | 11 | 12 | 1.737096 | 1.737157 | 21 |
| 24 | 59 | 11 | 27 | 1.967580 | 1.997090 | 26 |
| 25 | 58 | 12 | 18 | 2.385073 | 2.386021 | 27 |
| 26 | 49 | 12 | 21 | 1.815150 | 1.815549 | 22 |
| 27 | 44 | 12 | 24 | 1.870616 | 1.872088 | 23 |
| 28 | 40 | 15 | 18 | 1.589029 | 1.589164 | 19 |
| 29 | 39 | 15 | 23 | 1.596606 | 1.597308 | 21 |
| 30 | 41 | 15 | 25 | 1.554385 | 1.554524 | 22 |
| 31 | 65 | 23 | 27 | 0.993108 | 0.993390 | 19 |
| 32 | 64 | 24 | 26 | 0.980675 | 0.980918 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 13176.18 |
| System | 498.56 |
| Elapsed | 14112.83 |
Report data
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