GENERAL INFO
| Title: | /PTaW P01Ta01W02O13-3H-iso-4 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/116093 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H3O13PTaW2 |
| 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: | -1 |
| 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 | 0.57 |
| System | 0.04 |
| Elapsed | 0.65 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.34 |
| System | 0.03 |
| Elapsed | 1.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.35 |
| System | 0.02 |
| Elapsed | 1.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.44 |
| System | 0.04 |
| Elapsed | 0.51 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -128.8518 | eV |
| Kinetic Energy | 130.6174 | eV |
| Coulomb (Steric+OrbInt) Energy | -17.6561 | eV |
| XC Energy | -135.1458 | eV |
| Solvation | -2.6540 | eV |
| Total Bonding Energy | -153.6904 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000019510 |
| Orthogonalized Fragments: | 0.00022917349113 |
| SCF: | 0.00016989826892 |
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 |
|---|---|---|---|
| -1.21747740 | -1.68277095 | 8.69934634 | 8.94385801 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -2.18962324 | -3.32606260 | -5.77897373 | -12.49737159 | -2.98424825 | 14.68699483 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.049357 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.882 | 35.386 | 80.125 | 161.393 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 59.121 | 60.899 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 66.530 | 72.491 | |
| G (kJ.mol-1 // kcal.mol-1) | -14772.9 // -3530.8 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -1.803916 | 0.145356 | -1.384035 |
| O | 1.126626 | 1.403707 | -1.601614 |
| O | 0.820464 | -1.760385 | -1.411290 |
| O | -1.682508 | -2.433918 | 0.248438 |
| O | 3.044355 | -0.439134 | -2.689788 |
| O | 3.060076 | -0.243248 | 0.059986 |
| O | -1.318251 | 2.896154 | -2.269915 |
| O | -0.893978 | 2.800774 | 0.532327 |
| O | -1.726524 | -2.476499 | -2.498809 |
| O | 0.065640 | -0.020023 | 0.454602 |
| O | 1.147763 | -1.009071 | 2.468401 |
| O | -1.337256 | -0.474371 | 2.565942 |
| O | 0.322256 | 1.498629 | 2.523644 |
| Ta | -0.723237 | 1.771028 | -1.061101 |
| W | -1.084378 | -1.595115 | -1.147271 |
| W | 2.002547 | -0.253427 | -1.315250 |
| P | 0.073648 | 0.097113 | 2.014701 |
| H | -0.449543 | 2.404923 | 1.355870 |
| H | 1.135594 | -1.136169 | 3.440893 |
| H | -1.779579 | 0.218476 | 3.099368 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 20 |
| 3,-1 | 25 |
| 3,+1 | 6 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -1.803916 | 0.145356 | -1.384035 | 0.3189082E+03 |
| 2 | 1.126626 | 1.403707 | -1.601614 | 0.3188969E+03 |
| 3 | 0.820464 | -1.760385 | -1.411290 | 0.3188988E+03 |
| 4 | -1.682508 | -2.433918 | 0.248438 | 0.3193598E+03 |
| 5 | 3.044355 | -0.439134 | -2.689788 | 0.3193477E+03 |
| 6 | 3.060076 | -0.243248 | 0.059986 | 0.3193577E+03 |
| 7 | -1.318251 | 2.896154 | -2.269915 | 0.3192556E+03 |
| 8 | -0.893978 | 2.800774 | 0.532327 | 0.3187364E+03 |
| 9 | -1.726524 | -2.476499 | -2.498809 | 0.3193398E+03 |
| 10 | 0.065640 | -0.020023 | 0.454602 | 0.3187345E+03 |
| 11 | 1.147763 | -1.009071 | 2.468401 | 0.3186835E+03 |
| 12 | -1.337256 | -0.474371 | 2.565942 | 0.3186992E+03 |
| 13 | 0.322256 | 1.498629 | 2.523644 | 0.3189795E+03 |
| 14 | -0.723237 | 1.771028 | -1.061101 | 0.3882647E+07 |
| 15 | -1.084378 | -1.595115 | -1.147271 | 0.4361415E+07 |
| 16 | 2.002547 | -0.253427 | -1.315250 | 0.4361415E+07 |
| 17 | 0.073648 | 0.097113 | 2.014701 | 0.2439642E+04 |
| 18 | -0.449543 | 2.404923 | 1.355870 | 0.4185446E+00 |
| 19 | 1.135594 | -1.136169 | 3.440893 | 0.4558620E+00 |
| 20 | -1.779579 | 0.218476 | 3.099368 | 0.4562098E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 21 | -1.484980 | -1.375913 | 1.356484 | 0.6560669E-02 | 0.2799501E-01 | 0.1364526E-02 | 0.5659517E+00 | 0.3889960E+00 | 0.5325995E-02 | -0.3653237E-02 | 0.1672758E-02 |
| 22 | -0.493047 | -0.783181 | -0.310925 | 0.3525054E-01 | 0.1342949E+00 | 0.4042982E-01 | 0.1944599E+01 | 0.6798253E-01 | 0.3326372E-01 | -0.3295371E-01 | 0.3100026E-03 |
| 23 | 0.069247 | 0.044835 | 1.383233 | 0.1978812E+00 | 0.6854207E+00 | 0.2132169E+01 | 0.6755591E+01 | 0.1193174E-01 | 0.3071710E+00 | -0.4429869E+00 | -0.1358159E+00 |
| 24 | -0.318516 | 0.854891 | -0.253165 | 0.3939870E-01 | 0.1603819E+00 | 0.6137294E-01 | 0.1960022E+01 | 0.3375387E-01 | 0.3982832E-01 | -0.3956117E-01 | 0.2671542E-03 |
| 25 | -1.433004 | -2.073453 | -1.878089 | 0.2444358E+00 | 0.8890532E+00 | 0.3200526E+01 | 0.7406733E+01 | 0.2081306E-01 | 0.4225497E+00 | -0.6228361E+00 | -0.2002864E+00 |
| 26 | -1.409802 | -2.051162 | -0.390792 | 0.2464628E+00 | 0.8723963E+00 | 0.3205640E+01 | 0.7652762E+01 | 0.2211022E-02 | 0.4235761E+00 | -0.6290532E+00 | -0.2054770E+00 |
| 27 | -0.069750 | -1.667006 | -1.279997 | 0.1442626E+00 | 0.5807531E+00 | 0.1119376E+01 | 0.4708450E+01 | 0.2983528E-01 | 0.2107275E+00 | -0.2762667E+00 | -0.6553921E-01 |
| 29 | 1.000276 | -0.129693 | -0.401062 | 0.2778839E-01 | 0.1024202E+00 | 0.2138849E-01 | 0.1715272E+01 | 0.1145324E+00 | 0.2438998E-01 | -0.2317490E-01 | 0.1215079E-02 |
| 33 | 2.016850 | -0.570414 | 1.233815 | 0.5299832E-02 | 0.2232419E-01 | 0.7912173E-03 | 0.4972875E+00 | 0.8057412E+00 | 0.4183263E-02 | -0.2785478E-02 | 0.1397785E-02 |
| 34 | 1.361519 | -1.045996 | -1.358095 | 0.1491012E+00 | 0.5998871E+00 | 0.1201995E+01 | 0.4815918E+01 | 0.3171619E-01 | 0.2203565E+00 | -0.2907412E+00 | -0.7038470E-01 |
| 37 | 1.134211 | -1.104078 | 3.224922 | 0.3321949E+00 | -0.1776105E+01 | 0.6422422E+01 | -0.6182053E+01 | 0.1038250E-01 | 0.1614815E+00 | -0.7669892E+00 | -0.6055077E+00 |
| 38 | 0.498559 | -0.345820 | 2.217809 | 0.1838844E+00 | 0.5030319E+00 | 0.1519730E+01 | 0.8145648E+01 | 0.8284819E-01 | 0.2545687E+00 | -0.3833794E+00 | -0.1288107E+00 |
| 39 | -1.283909 | 0.899419 | -1.222536 | 0.1263747E+00 | 0.5257946E+00 | 0.8831446E+00 | 0.4170906E+01 | 0.3235375E-01 | 0.1790091E+00 | -0.2265696E+00 | -0.4756045E-01 |
| 40 | 2.568825 | -0.353993 | -2.058792 | 0.2457850E+00 | 0.8834344E+00 | 0.3210852E+01 | 0.7522541E+01 | 0.1917588E-01 | 0.4241420E+00 | -0.6274255E+00 | -0.2032834E+00 |
| 41 | 2.577540 | -0.248075 | -0.569974 | 0.2464057E+00 | 0.8731907E+00 | 0.3206368E+01 | 0.7642852E+01 | 0.4264347E-02 | 0.4236012E+00 | -0.6289048E+00 | -0.2053036E+00 |
| 42 | -1.044484 | 2.378175 | -1.712550 | 0.2334241E+00 | 0.8622250E+00 | 0.2923849E+01 | 0.7072430E+01 | 0.3720205E-02 | 0.3977886E+00 | -0.5800209E+00 | -0.1822323E+00 |
| 43 | -0.800750 | 2.300382 | -0.200803 | 0.1579439E+00 | 0.6026853E+00 | 0.1331782E+01 | 0.5276681E+01 | 0.1146643E+00 | 0.2329550E+00 | -0.3152386E+00 | -0.8228365E-01 |
| 44 | 0.258520 | 1.561950 | -1.337313 | 0.1312456E+00 | 0.5481523E+00 | 0.9692415E+00 | 0.4261081E+01 | 0.2380744E-01 | 0.1886804E+00 | -0.2403228E+00 | -0.5164235E-01 |
| 45 | -0.206885 | 2.081877 | 1.715057 | 0.5070576E-01 | 0.1270346E+00 | 0.1041588E+00 | 0.3768078E+01 | 0.1940788E-01 | 0.4111728E-01 | -0.5047591E-01 | -0.9358630E-02 |
| 46 | 1.525754 | 0.626395 | -1.456822 | 0.1584064E+00 | 0.6264258E+00 | 0.1352614E+01 | 0.5101501E+01 | 0.1844309E-01 | 0.2375590E+00 | -0.3185115E+00 | -0.8095251E-01 |
| 47 | -0.495520 | -0.118036 | 2.243814 | 0.1800761E+00 | 0.4687075E+00 | 0.1362975E+01 | 0.8442505E+01 | 0.1082627E+00 | 0.2429956E+00 | -0.3688144E+00 | -0.1258188E+00 |
| 48 | 0.174020 | 0.668992 | 2.221669 | 0.2242077E+00 | 0.9586045E+00 | 0.3251410E+01 | 0.5948279E+01 | 0.1171779E-01 | 0.3973527E+00 | -0.5550543E+00 | -0.1577016E+00 |
| 49 | -1.457846 | -0.661917 | -1.263014 | 0.1584401E+00 | 0.6181525E+00 | 0.1333683E+01 | 0.5171612E+01 | 0.2436340E-01 | 0.2362273E+00 | -0.3179165E+00 | -0.8168918E-01 |
| 50 | -1.677493 | 0.067879 | 2.979872 | 0.3333948E+00 | -0.1791666E+01 | 0.6478515E+01 | -0.6165298E+01 | 0.1411094E-01 | 0.1616454E+00 | -0.7712074E+00 | -0.6095620E+00 |
| 51 | -0.548151 | 2.489551 | 1.170804 | 0.2979658E+00 | -0.1463570E+01 | 0.4873583E+01 | -0.6258598E+01 | 0.3190869E-02 | 0.1377340E+00 | -0.6413605E+00 | -0.5036265E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 28 | -1.199794 | -1.164487 | 1.142748 | 0.6107987E-02 | 0.2693485E-01 | 0.6986675E-03 | 0.5221501E+00 | -0.1746769E+01 | 0.5075144E-02 | -0.3416574E-02 | 0.1658570E-02 |
| 30 | 1.816337 | -0.472809 | 1.112636 | 0.5212542E-02 | 0.2267242E-01 | 0.5555774E-03 | 0.4762823E+00 | -0.2211411E+01 | 0.4228674E-02 | -0.2789241E-02 | 0.1439432E-02 |
| 31 | 0.696191 | 0.502737 | -0.593565 | 0.2225746E-01 | 0.8077822E-01 | 0.8887723E-02 | 0.1502375E+01 | -0.4585701E+01 | 0.1851967E-01 | -0.1684478E-01 | 0.1674887E-02 |
| 32 | 0.645875 | -0.659837 | -0.540916 | 0.2288475E-01 | 0.8525679E-01 | 0.9280477E-02 | 0.1490943E+01 | -0.3253156E+01 | 0.1950584E-01 | -0.1769748E-01 | 0.1808357E-02 |
| 35 | -0.774844 | 0.241477 | -0.496358 | 0.2549927E-01 | 0.9775325E-01 | 0.1292529E-01 | 0.1557262E+01 | -0.4545843E+01 | 0.2263502E-01 | -0.2083172E-01 | 0.1803296E-02 |
| 36 | -0.320909 | 1.397355 | 0.896368 | 0.1316169E-01 | 0.5475846E-01 | 0.2839504E-02 | 0.9233105E+00 | -0.1694211E+01 | 0.1123304E-01 | -0.8776460E-02 | 0.2456577E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 39 | 1 | 3 | 1.978626 | 1.979208 | 23 |
| 2 | 49 | 1 | 4 | 1.898166 | 1.898528 | 23 |
| 3 | 44 | 2 | 3 | 1.961906 | 1.962424 | 23 |
| 4 | 46 | 2 | 6 | 1.896137 | 1.896468 | 23 |
| 5 | 42 | 3 | 10 | 1.755329 | 1.755330 | 20 |
| 6 | 43 | 3 | 11 | 1.904874 | 1.905850 | 23 |
| 7 | 24 | 3 | 13 | 2.475389 | 2.476524 | 29 |
| 8 | 27 | 4 | 5 | 1.930140 | 1.930608 | 23 |
| 9 | 26 | 4 | 7 | 1.734749 | 1.734799 | 21 |
| 10 | 25 | 4 | 12 | 1.736618 | 1.736654 | 21 |
| 11 | 22 | 4 | 13 | 2.523777 | 2.524405 | 29 |
| 12 | 34 | 5 | 6 | 1.917672 | 1.918115 | 23 |
| 13 | 40 | 6 | 8 | 1.734706 | 1.734752 | 21 |
| 14 | 41 | 6 | 9 | 1.734861 | 1.734907 | 21 |
| 15 | 29 | 6 | 13 | 2.634096 | 2.634711 | 29 |
| 16 | 21 | 7 | 16 | 3.054479 | 3.064199 | 33 |
| 17 | 33 | 9 | 15 | 3.169209 | 3.181671 | 35 |
| 18 | 51 | 11 | 18 | 1.016092 | 1.016213 | 16 |
| 19 | 23 | 13 | 14 | 1.564512 | 1.564575 | 20 |
| 20 | 38 | 14 | 15 | 1.607237 | 1.608067 | 21 |
| 21 | 47 | 14 | 16 | 1.618985 | 1.619487 | 21 |
| 22 | 48 | 14 | 17 | 1.511646 | 1.511672 | 20 |
| 23 | 37 | 15 | 19 | 0.980838 | 0.981218 | 19 |
| 24 | 50 | 16 | 20 | 0.979913 | 0.980286 | 18 |
| 25 | 45 | 17 | 18 | 1.667554 | 1.672187 | 22 |
Timing
| Factor | |
|---|---|
| Cpu | 3306.49 |
| System | 222.31 |
| Elapsed | 3659.43 |
Report data
This HTML file
