GENERAL INFO
| Title: | /PTaW P01Ta02W01O13-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/116109 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2O13PTa2W |
| 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: | -3 |
| 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 | 0.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.61 |
| System | 0.02 |
| Elapsed | 0.66 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.34 |
| System | 0.03 |
| Elapsed | 1.42 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.34 |
| System | 0.03 |
| Elapsed | 1.42 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.45 |
| System | 0.03 |
| Elapsed | 0.51 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -119.4868 | eV |
| Kinetic Energy | 133.5867 | eV |
| Coulomb (Steric+OrbInt) Energy | -10.5127 | eV |
| XC Energy | -146.3436 | eV |
| Solvation | -15.2298 | eV |
| Total Bonding Energy | -157.9862 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000018859 |
| Orthogonalized Fragments: | 0.00020316657582 |
| SCF: | 0.00015254324791 |
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 |
|---|---|---|---|
| -2.01336501 | 6.68308042 | 11.15238067 | 13.15647358 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -13.58158057 | -9.52833318 | 13.02094329 | 10.61216533 | -15.89097899 | 2.96941523 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.757635 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.867 | 35.420 | 79.282 | 160.569 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 52.389 | 54.166 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 66.729 | 72.690 | |
| G (kJ.mol-1 // kcal.mol-1) | -15214.5 // -3636.4 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -1.839577 | 0.261925 | -1.334376 |
| O | 1.033014 | 1.510528 | -1.564619 |
| O | 0.860311 | -1.811884 | -1.445874 |
| O | -1.640029 | -2.638570 | 0.261178 |
| O | 3.032496 | -0.316135 | -2.783453 |
| O | 3.203791 | -0.313680 | 0.069308 |
| O | -1.338700 | 2.852520 | -2.399926 |
| O | -0.988647 | 2.693338 | 0.362642 |
| O | -1.788056 | -2.399724 | -2.577191 |
| O | 0.092927 | -0.037780 | 0.428769 |
| O | 1.141564 | -0.778659 | 2.641731 |
| O | -1.369250 | -0.163585 | 2.608363 |
| O | 0.498110 | 1.628887 | 2.300886 |
| W | -0.765614 | 1.778968 | -1.144060 |
| Ta | -1.069368 | -1.635311 | -1.113112 |
| Ta | 2.032105 | -0.246256 | -1.289645 |
| P | -0.038041 | 0.128868 | 1.978062 |
| H | -0.007336 | 2.220096 | 1.658734 |
| H | 0.761901 | -1.226145 | 3.425484 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 19 |
| 3,-1 | 23 |
| 3,+1 | 5 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -1.839577 | 0.261925 | -1.334376 | 0.3189068E+03 |
| 2 | 1.033014 | 1.510528 | -1.564619 | 0.3188896E+03 |
| 3 | 0.860311 | -1.811884 | -1.445874 | 0.3188283E+03 |
| 4 | -1.640029 | -2.638570 | 0.261178 | 0.3191218E+03 |
| 5 | 3.032496 | -0.316135 | -2.783453 | 0.3191003E+03 |
| 6 | 3.203791 | -0.313680 | 0.069308 | 0.3191182E+03 |
| 7 | -1.338700 | 2.852520 | -2.399926 | 0.3192700E+03 |
| 8 | -0.988647 | 2.693338 | 0.362642 | 0.3191803E+03 |
| 9 | -1.788056 | -2.399724 | -2.577191 | 0.3190954E+03 |
| 10 | 0.092927 | -0.037780 | 0.428769 | 0.3187661E+03 |
| 11 | 1.141564 | -0.778659 | 2.641731 | 0.3187030E+03 |
| 12 | -1.369250 | -0.163585 | 2.608363 | 0.3189641E+03 |
| 13 | 0.498110 | 1.628887 | 2.300886 | 0.3187054E+03 |
| 14 | -0.765614 | 1.778968 | -1.144060 | 0.4361417E+07 |
| 15 | -1.069368 | -1.635311 | -1.113112 | 0.3882647E+07 |
| 16 | 2.032105 | -0.246256 | -1.289645 | 0.3882647E+07 |
| 17 | -0.038041 | 0.128868 | 1.978062 | 0.2439680E+04 |
| 18 | -0.007336 | 2.220096 | 1.658734 | 0.4300767E+00 |
| 19 | 0.761901 | -1.226145 | 3.425484 | 0.4620605E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 20 | -1.458589 | -0.628846 | -1.222572 | 0.1018290E+00 | 0.4395468E+00 | 0.5691979E+00 | 0.3481188E+01 | 0.4218044E-01 | 0.1370138E+00 | -0.1641410E+00 | -0.2712715E-01 |
| 21 | 1.039627 | -0.134899 | -0.389431 | 0.2819146E-01 | 0.1154126E+00 | 0.2802422E-01 | 0.1559156E+01 | 0.6962005E-01 | 0.2673318E-01 | -0.2461322E-01 | 0.2119958E-02 |
| 22 | -1.330904 | 0.960933 | -1.237781 | 0.1717530E+00 | 0.6609417E+00 | 0.1566543E+01 | 0.5532954E+01 | 0.3518891E-01 | 0.2625303E+00 | -0.3598252E+00 | -0.9729486E-01 |
| 24 | 2.020769 | -0.547374 | 1.302236 | 0.4166298E-02 | 0.1626826E-01 | 0.3889006E-03 | 0.4569367E+00 | 0.2201359E+01 | 0.3021108E-02 | -0.1975152E-02 | 0.1045956E-02 |
| 26 | 1.490636 | 0.673328 | -1.425392 | 0.1065278E+00 | 0.4643884E+00 | 0.6373556E+00 | 0.3552251E+01 | 0.3296813E-01 | 0.1461324E+00 | -0.1761677E+00 | -0.3003532E-01 |
| 27 | -1.377388 | -2.177010 | -0.374235 | 0.2109277E+00 | 0.7680016E+00 | 0.2334144E+01 | 0.6706156E+01 | 0.8130190E-02 | 0.3425977E+00 | -0.4931950E+00 | -0.1505973E+00 |
| 28 | -0.479379 | -0.817244 | -0.297210 | 0.3534044E-01 | 0.1464770E+00 | 0.4916995E-01 | 0.1790455E+01 | 0.2985115E-01 | 0.3534036E-01 | -0.3406147E-01 | 0.1278895E-02 |
| 29 | 0.425271 | -0.239675 | 2.255624 | 0.1756570E+00 | 0.4332137E+00 | 0.1253210E+01 | 0.8763684E+01 | 0.8082439E-01 | 0.2303918E+00 | -0.3524801E+00 | -0.1220884E+00 |
| 30 | 0.017660 | 0.062972 | 1.350495 | 0.1981600E+00 | 0.6926885E+00 | 0.2132255E+01 | 0.6700415E+01 | 0.1266408E-01 | 0.3088356E+00 | -0.4444990E+00 | -0.1356635E+00 |
| 31 | 2.571360 | -0.284375 | -2.091867 | 0.2077514E+00 | 0.7737549E+00 | 0.2297853E+01 | 0.6490077E+01 | 0.2292783E-01 | 0.3381979E+00 | -0.4829570E+00 | -0.1447591E+00 |
| 32 | 2.664490 | -0.283296 | -0.559158 | 0.2104943E+00 | 0.7672577E+00 | 0.2324104E+01 | 0.6689688E+01 | 0.8315254E-02 | 0.3417394E+00 | -0.4916643E+00 | -0.1499249E+00 |
| 34 | 1.400755 | -1.070604 | -1.365354 | 0.1326474E+00 | 0.5487224E+00 | 0.9621445E+00 | 0.4332696E+01 | 0.3250252E-01 | 0.1905140E+00 | -0.2438475E+00 | -0.5333343E-01 |
| 35 | 0.842994 | -1.123541 | 3.249071 | 0.3357488E+00 | -0.1769781E+01 | 0.6467943E+01 | -0.6315161E+01 | 0.1535803E-01 | 0.1707220E+00 | -0.7838891E+00 | -0.6131671E+00 |
| 36 | -0.043507 | -1.717121 | -1.282789 | 0.1311783E+00 | 0.5410162E+00 | 0.9386077E+00 | 0.4313600E+01 | 0.3318160E-01 | 0.1874080E+00 | -0.2395619E+00 | -0.5215395E-01 |
| 38 | -0.332235 | 2.341621 | 1.216031 | 0.4622459E-01 | 0.1277833E+00 | 0.8960014E-01 | 0.3210660E+01 | 0.1740700E-01 | 0.3839173E-01 | -0.4483766E-01 | -0.6445922E-02 |
| 39 | -0.331083 | 0.849017 | -0.320867 | 0.3404307E-01 | 0.1254287E+00 | 0.3473078E-01 | 0.1964556E+01 | 0.7689950E-01 | 0.3117193E-01 | -0.3098669E-01 | 0.1852398E-03 |
| 40 | 0.170054 | 0.735679 | 2.095927 | 0.1787474E+00 | 0.4397814E+00 | 0.1283257E+01 | 0.8887426E+01 | 0.7501071E-01 | 0.2361521E+00 | -0.3623588E+00 | -0.1262067E+00 |
| 42 | -0.581332 | 0.008721 | 2.236758 | 0.2277976E+00 | 0.1026295E+01 | 0.3516871E+01 | 0.5705008E+01 | 0.9824321E-02 | 0.4150083E+00 | -0.5734429E+00 | -0.1584346E+00 |
| 43 | 0.196029 | 1.624611 | -1.360677 | 0.1717445E+00 | 0.6674567E+00 | 0.1586787E+01 | 0.5478497E+01 | 0.2955492E-01 | 0.2636036E+00 | -0.3603430E+00 | -0.9673942E-01 |
| 44 | -1.075812 | 2.360045 | -1.822409 | 0.2365889E+00 | 0.8646588E+00 | 0.2992134E+01 | 0.7212607E+01 | 0.1183480E-01 | 0.4039616E+00 | -0.5917586E+00 | -0.1877969E+00 |
| 45 | -0.883390 | 2.270323 | -0.328901 | 0.2206913E+00 | 0.8013106E+00 | 0.2570282E+01 | 0.6930868E+01 | 0.1655495E-01 | 0.3649592E+00 | -0.5295907E+00 | -0.1646315E+00 |
| 46 | 0.103278 | 2.086159 | 1.800320 | 0.3078240E+00 | -0.1549477E+01 | 0.5290388E+01 | -0.6241162E+01 | 0.1186259E-01 | 0.1446929E+00 | -0.6767549E+00 | -0.5320620E+00 |
| 47 | -1.455951 | -2.046976 | -1.899459 | 0.2065858E+00 | 0.7762338E+00 | 0.2286980E+01 | 0.6408966E+01 | 0.2314472E-01 | 0.3366580E+00 | -0.4792575E+00 | -0.1425995E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 23 | 1.913277 | -0.509162 | 1.229366 | 0.4157048E-02 | 0.1653895E-01 | 0.3310155E-03 | 0.4477960E+00 | -0.3606139E+01 | 0.3065079E-02 | -0.1995419E-02 | 0.1069660E-02 |
| 25 | 0.803088 | 0.440635 | -0.617720 | 0.2105963E-01 | 0.7676527E-01 | 0.6584715E-02 | 0.1441671E+01 | -0.2120547E+01 | 0.1740547E-01 | -0.1561963E-01 | 0.1785844E-02 |
| 33 | -0.814983 | -0.225080 | -0.519770 | 0.2393566E-01 | 0.8852913E-01 | 0.9180914E-02 | 0.1547400E+01 | -0.2321919E+01 | 0.2046277E-01 | -0.1879326E-01 | 0.1669512E-02 |
| 37 | 0.705319 | -0.673809 | -0.566650 | 0.2190798E-01 | 0.7954539E-01 | 0.7675428E-02 | 0.1485942E+01 | -0.2608885E+01 | 0.1818256E-01 | -0.1647877E-01 | 0.1703788E-02 |
| 41 | -0.300799 | 1.415221 | 0.840546 | 0.1294487E-01 | 0.5483583E-01 | 0.2352666E-02 | 0.8968328E+00 | -0.1424924E+01 | 0.1118841E-01 | -0.8667866E-02 | 0.2520545E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 22 | 1 | 3 | 1.868431 | 1.868715 | 23 |
| 2 | 20 | 1 | 4 | 2.059535 | 2.060086 | 25 |
| 3 | 43 | 2 | 3 | 1.866546 | 1.866814 | 23 |
| 4 | 26 | 2 | 6 | 2.039628 | 2.040115 | 24 |
| 5 | 44 | 3 | 10 | 1.748754 | 1.748765 | 21 |
| 6 | 45 | 3 | 11 | 1.776505 | 1.776565 | 23 |
| 7 | 39 | 3 | 13 | 2.551756 | 2.552477 | 29 |
| 8 | 36 | 4 | 5 | 1.966105 | 1.966421 | 23 |
| 9 | 27 | 4 | 7 | 1.794675 | 1.794729 | 22 |
| 10 | 47 | 4 | 12 | 1.801212 | 1.801243 | 22 |
| 11 | 28 | 4 | 13 | 2.506079 | 2.507174 | 29 |
| 12 | 34 | 5 | 6 | 1.961810 | 1.962109 | 23 |
| 13 | 31 | 6 | 8 | 1.799202 | 1.799241 | 22 |
| 14 | 32 | 6 | 9 | 1.795591 | 1.795640 | 23 |
| 15 | 21 | 6 | 13 | 2.599388 | 2.600434 | 29 |
| 16 | 24 | 9 | 15 | 3.329617 | 3.348993 | 37 |
| 17 | 38 | 11 | 18 | 1.693158 | 1.700782 | 23 |
| 18 | 30 | 13 | 14 | 1.563724 | 1.563832 | 20 |
| 19 | 29 | 14 | 15 | 1.629580 | 1.630015 | 21 |
| 20 | 42 | 14 | 16 | 1.501641 | 1.501678 | 19 |
| 21 | 40 | 14 | 17 | 1.625340 | 1.625676 | 21 |
| 22 | 35 | 15 | 19 | 0.979110 | 0.979412 | 17 |
| 23 | 46 | 17 | 18 | 1.008645 | 1.008770 | 16 |
Timing
| Factor | |
|---|---|
| Cpu | 2699.47 |
| System | 186.36 |
| Elapsed | 2990.74 |
Report data
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