GENERAL INFO
| Title: | /AsTaW As01Ta02W01O13-3H-iso-2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114853 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H3AsO13Ta2W |
| 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 | 0.69 |
| System | 0.05 |
| Elapsed | 2.09 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.35 |
| System | 0.06 |
| Elapsed | 2.11 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 2.45 |
| System | 0.06 |
| Elapsed | 3.88 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 2.44 |
| System | 0.07 |
| Elapsed | 3.31 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.91 |
| System | 0.04 |
| Elapsed | 2.46 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -117.1270 | eV |
| Kinetic Energy | 140.4087 | eV |
| Coulomb (Steric+OrbInt) Energy | -30.6081 | eV |
| XC Energy | -138.8813 | eV |
| Solvation | -7.6469 | eV |
| Total Bonding Energy | -153.8546 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000019356 |
| Orthogonalized Fragments: | 0.00017879285976 |
| SCF: | 0.00014154598820 |
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 |
|---|---|---|---|
| -7.69507511 | -1.37810267 | 14.77319088 | 16.71408139 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -14.00108286 | -1.26796335 | 3.72473986 | -2.32858416 | -5.34130805 | 16.32966702 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.930294 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.032 | 35.729 | 83.205 | 164.966 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 57.163 | 58.941 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 69.792 | 75.754 | |
| G (kJ.mol-1 // kcal.mol-1) | -14801.4 // -3537.6 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -1.772511 | 0.128081 | -1.476881 |
| O | 1.092415 | 1.488223 | -1.670329 |
| O | 0.774849 | -1.803791 | -1.474921 |
| O | -1.640706 | -2.435883 | 0.228135 |
| O | 3.090638 | -0.431908 | -2.805719 |
| O | 3.155729 | -0.206571 | 0.042249 |
| O | -1.376679 | 2.894805 | -2.312883 |
| O | -0.874460 | 2.826471 | 0.486653 |
| O | -1.773186 | -2.525779 | -2.537565 |
| O | 0.050468 | -0.000173 | 0.377903 |
| O | 1.222946 | -1.131244 | 2.597351 |
| O | -1.477194 | -0.488797 | 2.718817 |
| O | 0.360337 | 1.671487 | 2.630951 |
| Ta | -0.711143 | 1.772256 | -1.118259 |
| Ta | 2.048354 | -0.235171 | -1.362525 |
| W | -1.075522 | -1.625087 | -1.212372 |
| As | 0.076720 | 0.121904 | 2.081477 |
| H | -0.407895 | 2.490933 | 1.315613 |
| H | 1.032631 | -1.323021 | 3.542603 |
| H | -1.795991 | 0.208066 | 3.334804 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 20 |
| 3,+1 | 6 |
| 3,-1 | 25 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -1.772511 | 0.128081 | -1.476881 | 0.3188913E+03 |
| 2 | 1.092415 | 1.488223 | -1.670329 | 0.3188670E+03 |
| 3 | 0.774849 | -1.803791 | -1.474921 | 0.3188839E+03 |
| 4 | -1.640706 | -2.435883 | 0.228135 | 0.3192979E+03 |
| 5 | 3.090638 | -0.431908 | -2.805719 | 0.3191291E+03 |
| 6 | 3.155729 | -0.206571 | 0.042249 | 0.3191451E+03 |
| 7 | -1.376679 | 2.894805 | -2.312883 | 0.3191998E+03 |
| 8 | -0.874460 | 2.826471 | 0.486653 | 0.3186951E+03 |
| 9 | -1.773186 | -2.525779 | -2.537565 | 0.3192786E+03 |
| 10 | 0.050468 | -0.000173 | 0.377903 | 0.3190080E+03 |
| 11 | 1.222946 | -1.131244 | 2.597351 | 0.3189481E+03 |
| 12 | -1.477194 | -0.488797 | 2.718817 | 0.3189556E+03 |
| 13 | 0.360337 | 1.671487 | 2.630951 | 0.3192832E+03 |
| 14 | -0.711143 | 1.772256 | -1.118259 | 0.3882647E+07 |
| 15 | 2.048354 | -0.235171 | -1.362525 | 0.3882647E+07 |
| 16 | -1.075522 | -1.625087 | -1.212372 | 0.4361416E+07 |
| 17 | 0.076720 | 0.121904 | 2.081477 | 0.4276100E+05 |
| 18 | -0.407895 | 2.490933 | 1.315613 | 0.4270663E+00 |
| 19 | 1.032631 | -1.323021 | 3.542603 | 0.4595549E+00 |
| 20 | -1.795991 | 0.208066 | 3.334804 | 0.4601728E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 21 | -0.798223 | -0.096912 | -0.569766 | 0.2627424E-01 | 0.1014574E+00 | 0.1486661E-01 | 0.1577174E+01 | -0.1119366E+02 | 0.2357690E-01 | -0.2178945E-01 | 0.1787451E-02 |
| 25 | -1.278812 | -1.203547 | 1.275195 | 0.5046885E-02 | 0.2103044E-01 | 0.4789029E-03 | 0.4865609E+00 | -0.2197236E+01 | 0.3931431E-02 | -0.2605252E-02 | 0.1326179E-02 |
| 26 | -0.302619 | 1.430215 | 0.948669 | 0.1254440E-01 | 0.4778837E-01 | 0.2175258E-02 | 0.9765796E+00 | -0.1703391E+01 | 0.9909277E-02 | -0.7871460E-02 | 0.2037817E-02 |
| 29 | -0.787441 | 0.184964 | -0.568322 | 0.2628811E-01 | 0.1025435E+00 | 0.1520386E-01 | 0.1561842E+01 | -0.1355757E+02 | 0.2376379E-01 | -0.2189170E-01 | 0.1872094E-02 |
| 35 | 0.812114 | 0.417014 | -0.672787 | 0.2039469E-01 | 0.7109310E-01 | 0.5641395E-02 | 0.1475642E+01 | -0.2103882E+01 | 0.1622001E-01 | -0.1466675E-01 | 0.1553260E-02 |
| 37 | 0.734452 | -0.601724 | -0.625201 | 0.2042299E-01 | 0.7382191E-01 | 0.5909585E-02 | 0.1424383E+01 | -0.2017828E+01 | 0.1668493E-01 | -0.1491438E-01 | 0.1770547E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 22 | -1.261542 | 0.892269 | -1.298333 | 0.1231942E+00 | 0.5111393E+00 | 0.8342696E+00 | 0.4112040E+01 | 0.3109020E-01 | 0.1727659E+00 | -0.2177471E+00 | -0.4498112E-01 |
| 23 | -1.069661 | 2.377034 | -1.761531 | 0.2246740E+00 | 0.8409924E+00 | 0.2723170E+01 | 0.6803657E+01 | 0.2839972E-02 | 0.3785747E+00 | -0.5469014E+00 | -0.1683266E+00 |
| 24 | -0.499079 | -0.787107 | -0.380769 | 0.3399492E-01 | 0.1291691E+00 | 0.3649190E-01 | 0.1903172E+01 | 0.8641305E-01 | 0.3177113E-01 | -0.3125000E-01 | 0.5211350E-03 |
| 27 | -0.669299 | -0.159363 | 2.395327 | 0.1543667E+00 | 0.3406793E+00 | 0.7480961E+00 | 0.8985108E+01 | 0.8469832E-01 | 0.1843232E+00 | -0.2834767E+00 | -0.9915341E-01 |
| 28 | -0.798903 | 0.068703 | -0.565767 | 0.2629834E-01 | 0.1041686E+00 | 0.1626547E-01 | 0.1538475E+01 | 0.2213954E+02 | 0.2403896E-01 | -0.2203578E-01 | 0.2003183E-02 |
| 30 | -1.500590 | -1.357105 | 1.414178 | 0.5169011E-02 | 0.2171272E-01 | 0.7502958E-03 | 0.4904311E+00 | 0.8120505E+00 | 0.4062478E-02 | -0.2696776E-02 | 0.1365702E-02 |
| 31 | 0.062853 | 0.060616 | 1.259102 | 0.1808960E+00 | 0.4733891E+00 | 0.1221283E+01 | 0.8422546E+01 | 0.1169161E-01 | 0.2450291E+00 | -0.3717109E+00 | -0.1266818E+00 |
| 32 | -0.320965 | 0.868468 | -0.315041 | 0.4225838E-01 | 0.1737452E+00 | 0.7312242E-01 | 0.2033395E+01 | 0.3026927E-01 | 0.4367806E-01 | -0.4391982E-01 | -0.2417595E-03 |
| 33 | 0.619820 | -0.478364 | 2.345023 | 0.1581272E+00 | 0.3570353E+00 | 0.8132848E+00 | 0.8924416E+01 | 0.7412700E-01 | 0.1922697E+00 | -0.2952806E+00 | -0.1030109E+00 |
| 34 | 0.214782 | 0.875148 | 2.348820 | 0.1993833E+00 | 0.5378212E+00 | 0.1491169E+01 | 0.8718797E+01 | 0.1116462E-01 | 0.2850183E+00 | -0.4355813E+00 | -0.1505630E+00 |
| 36 | 0.250880 | 1.610714 | -1.404381 | 0.1533386E+00 | 0.6144983E+00 | 0.1294949E+01 | 0.4926195E+01 | 0.2811328E-01 | 0.2285471E+00 | -0.3034697E+00 | -0.7492257E-01 |
| 38 | 1.023580 | -0.109014 | -0.454950 | 0.2515569E-01 | 0.9907590E-01 | 0.1995371E-01 | 0.1502124E+01 | 0.8372214E-01 | 0.2271366E-01 | -0.2065835E-01 | 0.2055315E-02 |
| 39 | 1.531851 | 0.672493 | -1.515221 | 0.1210093E+00 | 0.5114766E+00 | 0.8109718E+00 | 0.3988583E+01 | 0.1631107E-01 | 0.1702489E+00 | -0.2126286E+00 | -0.4237973E-01 |
| 40 | 2.646750 | -0.219932 | -0.606963 | 0.2142629E+00 | 0.7771989E+00 | 0.2406586E+01 | 0.6802356E+01 | 0.1200394E-01 | 0.3498158E+00 | -0.5053318E+00 | -0.1555161E+00 |
| 41 | 2.611164 | -0.340922 | -2.137913 | 0.2123955E+00 | 0.7842467E+00 | 0.2391796E+01 | 0.6643589E+01 | 0.2261285E-01 | 0.3478000E+00 | -0.4995383E+00 | -0.1517383E+00 |
| 42 | -1.719864 | 0.054163 | 3.195075 | 0.3326547E+00 | -0.1730226E+01 | 0.6288238E+01 | -0.6360624E+01 | 0.1825188E-01 | 0.1701838E+00 | -0.7729242E+00 | -0.6027403E+00 |
| 43 | -0.782079 | 2.312843 | -0.252557 | 0.1484693E+00 | 0.5770174E+00 | 0.1184313E+01 | 0.4971475E+01 | 0.1104295E+00 | 0.2156957E+00 | -0.2871371E+00 | -0.7144138E-01 |
| 44 | -0.163613 | 2.187674 | 1.730204 | 0.4462550E-01 | 0.1181977E+00 | 0.7764927E-01 | 0.3273227E+01 | 0.2106340E-01 | 0.3581994E-01 | -0.4209046E-01 | -0.6270519E-02 |
| 45 | 1.362438 | -1.053395 | -1.415435 | 0.1111275E+00 | 0.4820937E+00 | 0.6912161E+00 | 0.3671564E+01 | 0.3207584E-01 | 0.1541005E+00 | -0.1876776E+00 | -0.3357710E-01 |
| 46 | 1.071252 | -1.276017 | 3.330020 | 0.3326417E+00 | -0.1737797E+01 | 0.6301544E+01 | -0.6332501E+01 | 0.1687275E-01 | 0.1688923E+00 | -0.7722338E+00 | -0.6033415E+00 |
| 47 | -1.382088 | -2.065091 | -0.432428 | 0.2386153E+00 | 0.8514346E+00 | 0.3004157E+01 | 0.7429492E+01 | 0.3212613E-02 | 0.4054777E+00 | -0.5980967E+00 | -0.1926190E+00 |
| 48 | -1.453457 | -2.113225 | -1.928185 | 0.2373323E+00 | 0.8660308E+00 | 0.3010536E+01 | 0.7238933E+01 | 0.1766727E-01 | 0.4055526E+00 | -0.5945975E+00 | -0.1890449E+00 |
| 49 | -1.436406 | -0.685984 | -1.343078 | 0.1559376E+00 | 0.6076228E+00 | 0.1286193E+01 | 0.5123467E+01 | 0.2492254E-01 | 0.2309845E+00 | -0.3100632E+00 | -0.7907876E-01 |
| 50 | -0.511423 | 2.562813 | 1.128817 | 0.3052150E+00 | -0.1512467E+01 | 0.5120408E+01 | -0.6303817E+01 | 0.2051053E-02 | 0.1451853E+00 | -0.6684874E+00 | -0.5233021E+00 |
| 51 | -0.085326 | -1.709305 | -1.345852 | 0.1667511E+00 | 0.6518589E+00 | 0.1489109E+01 | 0.5340404E+01 | 0.2628552E-01 | 0.2536927E+00 | -0.3444207E+00 | -0.9072801E-01 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 22 | 1 | 3 | 1.989578 | 1.990146 | 26 |
| 2 | 49 | 1 | 4 | 1.905087 | 1.905437 | 23 |
| 3 | 28 | 1 | 13 | 2.603829 | 2.608519 | 29 |
| 4 | 36 | 2 | 3 | 1.907427 | 1.907703 | 25 |
| 5 | 39 | 2 | 6 | 1.994655 | 1.995062 | 27 |
| 6 | 23 | 3 | 10 | 1.769232 | 1.769235 | 24 |
| 7 | 43 | 3 | 11 | 1.927118 | 1.928300 | 25 |
| 8 | 32 | 3 | 13 | 2.441322 | 2.443395 | 30 |
| 9 | 51 | 4 | 5 | 1.877430 | 1.877680 | 23 |
| 10 | 47 | 4 | 7 | 1.746964 | 1.747000 | 23 |
| 11 | 48 | 4 | 12 | 1.747604 | 1.747632 | 21 |
| 12 | 24 | 4 | 13 | 2.537159 | 2.538568 | 29 |
| 13 | 45 | 5 | 6 | 2.023615 | 2.024063 | 24 |
| 14 | 41 | 6 | 8 | 1.791053 | 1.791101 | 24 |
| 15 | 40 | 6 | 9 | 1.788990 | 1.789043 | 25 |
| 16 | 38 | 6 | 13 | 2.660049 | 2.661492 | 29 |
| 17 | 30 | 7 | 16 | 3.165656 | 3.181410 | 35 |
| 18 | 50 | 11 | 18 | 1.008684 | 1.008814 | 17 |
| 19 | 31 | 13 | 14 | 1.708144 | 1.708163 | 25 |
| 20 | 33 | 14 | 15 | 1.774920 | 1.775439 | 27 |
| 21 | 27 | 14 | 16 | 1.787123 | 1.787518 | 25 |
| 22 | 34 | 14 | 17 | 1.668402 | 1.668440 | 26 |
| 23 | 46 | 15 | 19 | 0.983107 | 0.983450 | 20 |
| 24 | 42 | 16 | 20 | 0.983204 | 0.983524 | 20 |
| 25 | 44 | 17 | 18 | 1.729678 | 1.734702 | 24 |
Timing
| Factor | |
|---|---|
| Cpu | 13099.62 |
| System | 104.82 |
| Elapsed | 13294.09 |
Report data
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