GENERAL INFO
| Title: | /PTaW P00Ta03W03O21-2H-iso-360 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/116076 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2O21Ta3W3 |
| 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: | -7 |
| 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 | 0.04 |
| Elapsed | 0.40 |
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 | 1.30 |
| System | 0.07 |
| Elapsed | 1.42 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.45 |
| System | 0.03 |
| Elapsed | 0.52 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -177.5814 | eV |
| Kinetic Energy | 231.3954 | eV |
| Coulomb (Steric+OrbInt) Energy | -10.3098 | eV |
| XC Energy | -238.8488 | eV |
| Solvation | -66.3622 | eV |
| Total Bonding Energy | -261.7068 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000032062 |
| Orthogonalized Fragments: | 0.00021603390672 |
| SCF: | 0.00020485118020 |
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 |
|---|---|---|---|
| -1.87817467 | -24.39692241 | -1.61093499 | 24.52208137 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -94.60354633 | 26.00819197 | -1.64298240 | -98.82221620 | 22.05111838 | 193.42576253 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.274789 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.653 | 39.669 | 130.580 | 217.902 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 71.780 | 73.558 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 109.505 | 115.467 | |
| G (kJ.mol-1 // kcal.mol-1) | -25212.4 // -6025.9 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | 4.322353 | -2.218718 | 1.215102 |
| O | -3.027047 | -0.152732 | 0.289344 |
| O | 0.023468 | 4.769398 | 1.224642 |
| O | -0.222125 | -4.990867 | 1.203960 |
| O | 2.783010 | -2.330267 | -1.553598 |
| O | -4.101276 | 2.364879 | 1.169449 |
| O | 1.638576 | 2.564935 | 0.391394 |
| O | 0.438836 | 4.150732 | -1.719311 |
| O | -1.883521 | -3.422538 | -0.658728 |
| O | 1.409880 | -2.636228 | 0.815106 |
| O | 3.893723 | -0.000822 | -0.744810 |
| O | -3.891156 | -2.539634 | 1.619222 |
| O | 4.357933 | 2.167710 | 1.402177 |
| O | 3.776901 | 2.573757 | -1.311273 |
| O | -2.151363 | 3.838839 | -0.450344 |
| O | 0.637628 | -4.062976 | -1.360925 |
| O | -3.981704 | -2.188270 | -1.262230 |
| O | -3.708184 | 1.741827 | -1.800375 |
| O | -1.120568 | -2.019985 | 1.140443 |
| O | 2.292308 | 0.075899 | 1.165589 |
| O | -0.961916 | 1.668290 | 0.141716 |
| Ta | -0.164042 | 3.521466 | -0.109561 |
| Ta | 2.986202 | -1.464964 | 0.265819 |
| Ta | -2.894486 | 2.042228 | -0.181284 |
| W | -0.113994 | -3.559309 | 0.184184 |
| W | -2.838642 | -1.936571 | 0.346034 |
| W | 3.233460 | 1.659610 | 0.127000 |
| H | 2.060436 | -3.015318 | -1.555690 |
| H | -3.615490 | -2.951370 | -1.753752 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 29 |
| 3,-1 | 33 |
| 3,+1 | 4 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 4.322353 | -2.218718 | 1.215102 | 0.3190848E+03 |
| 2 | -3.027047 | -0.152732 | 0.289344 | 0.3190207E+03 |
| 3 | 0.023468 | 4.769398 | 1.224642 | 0.3190179E+03 |
| 4 | -0.222125 | -4.990867 | 1.203960 | 0.3192162E+03 |
| 5 | 2.783010 | -2.330267 | -1.553598 | 0.3186653E+03 |
| 6 | -4.101276 | 2.364879 | 1.169449 | 0.3190143E+03 |
| 7 | 1.638576 | 2.564935 | 0.391394 | 0.3188488E+03 |
| 8 | 0.438836 | 4.150732 | -1.719311 | 0.3190337E+03 |
| 9 | -1.883521 | -3.422538 | -0.658728 | 0.3189757E+03 |
| 10 | 1.409880 | -2.636228 | 0.815106 | 0.3188588E+03 |
| 11 | 3.893723 | -0.000822 | -0.744810 | 0.3189260E+03 |
| 12 | -3.891156 | -2.539634 | 1.619222 | 0.3192253E+03 |
| 13 | 4.357933 | 2.167710 | 1.402177 | 0.3191604E+03 |
| 14 | 3.776901 | 2.573757 | -1.311273 | 0.3191492E+03 |
| 15 | -2.151363 | 3.838839 | -0.450344 | 0.3188604E+03 |
| 16 | 0.637628 | -4.062976 | -1.360925 | 0.3191664E+03 |
| 17 | -3.981704 | -2.188270 | -1.262230 | 0.3187528E+03 |
| 18 | -3.708184 | 1.741827 | -1.800375 | 0.3190258E+03 |
| 19 | -1.120568 | -2.019985 | 1.140443 | 0.3190235E+03 |
| 20 | 2.292308 | 0.075899 | 1.165589 | 0.3189736E+03 |
| 21 | -0.961916 | 1.668290 | 0.141716 | 0.3189327E+03 |
| 22 | -0.164042 | 3.521466 | -0.109561 | 0.3882647E+07 |
| 23 | 2.986202 | -1.464964 | 0.265819 | 0.3882648E+07 |
| 24 | -2.894486 | 2.042228 | -0.181284 | 0.3882647E+07 |
| 25 | -0.113994 | -3.559309 | 0.184184 | 0.4361416E+07 |
| 26 | -2.838642 | -1.936571 | 0.346034 | 0.4361416E+07 |
| 27 | 3.233460 | 1.659610 | 0.127000 | 0.4361416E+07 |
| 28 | 2.060436 | -3.015318 | -1.555690 | 0.4492458E+00 |
| 29 | -3.615490 | -2.951370 | -1.753752 | 0.4705145E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 30 | -1.053710 | -3.474302 | -0.255683 | 0.1400346E+00 | 0.5046397E+00 | 0.9570281E+00 | 0.5156528E+01 | 0.8007217E-01 | 0.1925311E+00 | -0.2589024E+00 | -0.6637123E-01 |
| 31 | -2.332661 | -2.716979 | -0.185169 | 0.1193102E+00 | 0.4256815E+00 | 0.6544231E+00 | 0.4680847E+01 | 0.8458618E-01 | 0.1539698E+00 | -0.2015193E+00 | -0.4754946E-01 |
| 32 | -3.426704 | -2.087690 | -0.511302 | 0.1309185E+00 | 0.4783011E+00 | 0.8438054E+00 | 0.4863103E+01 | 0.1283575E+00 | 0.1766347E+00 | -0.2336940E+00 | -0.5705938E-01 |
| 33 | -2.934719 | -0.975507 | 0.307459 | 0.2038709E+00 | 0.8386425E+00 | 0.2397669E+01 | 0.5802675E+01 | 0.2774902E-01 | 0.3425391E+00 | -0.4754177E+00 | -0.1328785E+00 |
| 35 | -0.591180 | 2.546001 | 0.021974 | 0.1156727E+00 | 0.4502511E+00 | 0.6597229E+00 | 0.4202844E+01 | 0.8480645E-01 | 0.1538892E+00 | -0.1952155E+00 | -0.4132637E-01 |
| 36 | -1.213349 | 3.679535 | -0.287016 | 0.1116679E+00 | 0.4443092E+00 | 0.6402407E+00 | 0.4016136E+01 | 0.4192503E-01 | 0.1484018E+00 | -0.1857263E+00 | -0.3732448E-01 |
| 37 | 0.786604 | 3.015431 | 0.145951 | 0.8965156E-01 | 0.4031186E+00 | 0.4642894E+00 | 0.3069800E+01 | 0.1743384E-01 | 0.1187487E+00 | -0.1367177E+00 | -0.1796901E-01 |
| 38 | 2.147010 | -2.083605 | 0.545491 | 0.1068076E+00 | 0.4699404E+00 | 0.6599703E+00 | 0.3525662E+01 | 0.3169338E-01 | 0.1473589E+00 | -0.1772326E+00 | -0.2987376E-01 |
| 39 | 3.573649 | 0.774154 | -0.328733 | 0.1308580E+00 | 0.4786526E+00 | 0.8183819E+00 | 0.4855790E+01 | 0.7078542E-01 | 0.1766186E+00 | -0.2335741E+00 | -0.5695548E-01 |
| 40 | 3.841525 | 1.934687 | 0.815053 | 0.2218103E+00 | 0.7896835E+00 | 0.2560623E+01 | 0.7092449E+01 | 0.4903290E-02 | 0.3649802E+00 | -0.5325394E+00 | -0.1675593E+00 |
| 41 | 3.525281 | 2.147137 | -0.651183 | 0.2130199E+00 | 0.8225968E+00 | 0.2506799E+01 | 0.6364922E+01 | 0.1322742E-01 | 0.3552563E+00 | -0.5048635E+00 | -0.1496071E+00 |
| 42 | -3.330531 | 1.880858 | -1.049281 | 0.1886575E+00 | 0.7137275E+00 | 0.1885558E+01 | 0.5991525E+01 | 0.9726610E-02 | 0.2971344E+00 | -0.4158370E+00 | -0.1187026E+00 |
| 44 | 1.567509 | -3.356586 | -1.470879 | 0.3801292E-01 | 0.1145471E+00 | 0.5827145E-01 | 0.2585321E+01 | 0.2118199E-01 | 0.3143039E-01 | -0.3422401E-01 | -0.2793619E-02 |
| 45 | 0.697272 | -3.057251 | 0.512524 | 0.1611112E+00 | 0.6484921E+00 | 0.1432268E+01 | 0.5068948E+01 | 0.1552983E-01 | 0.2450476E+00 | -0.3279721E+00 | -0.8292453E-01 |
| 46 | 2.374787 | 2.140081 | 0.259557 | 0.1757898E+00 | 0.7114360E+00 | 0.1730732E+01 | 0.5343186E+01 | 0.1362921E-01 | 0.2769616E+00 | -0.3760642E+00 | -0.9910260E-01 |
| 47 | 3.463837 | -0.690094 | -0.268830 | 0.1270622E+00 | 0.4873650E+00 | 0.8413472E+00 | 0.4540667E+01 | 0.6799020E-01 | 0.1734343E+00 | -0.2250273E+00 | -0.5159301E-01 |
| 49 | -2.964258 | 0.894646 | 0.059519 | 0.6076328E-01 | 0.2790628E+00 | 0.2037584E+00 | 0.2319066E+01 | 0.2201553E-01 | 0.7347569E-01 | -0.7718567E-01 | -0.3709979E-02 |
| 50 | -1.871230 | 1.846791 | -0.010882 | 0.1276211E+00 | 0.4935979E+00 | 0.8189145E+00 | 0.4516246E+01 | 0.7954890E-01 | 0.1751500E+00 | -0.2269006E+00 | -0.5175058E-01 |
| 52 | -0.646249 | -2.748065 | 0.680786 | 0.1058530E+00 | 0.3987700E+00 | 0.5260204E+00 | 0.4093199E+01 | 0.7440363E-01 | 0.1344719E+00 | -0.1692512E+00 | -0.3477937E-01 |
| 53 | 3.705418 | -1.869244 | 0.776467 | 0.2057415E+00 | 0.7517414E+00 | 0.2217932E+01 | 0.6572759E+01 | 0.5291067E-02 | 0.3311658E+00 | -0.4743964E+00 | -0.1432305E+00 |
| 54 | -3.698797 | -2.777613 | -1.640566 | 0.3373824E+00 | -0.1696798E+01 | 0.6317367E+01 | -0.6640292E+01 | 0.9327896E-02 | 0.1866684E+00 | -0.7975362E+00 | -0.6108678E+00 |
| 55 | -3.407935 | -2.263170 | 1.034696 | 0.2312166E+00 | 0.8218338E+00 | 0.2797344E+01 | 0.7303439E+01 | 0.7603025E-02 | 0.3870645E+00 | -0.5686706E+00 | -0.1816061E+00 |
| 56 | 0.290346 | -3.825326 | -0.650274 | 0.2127294E+00 | 0.8031400E+00 | 0.2460966E+01 | 0.6504309E+01 | 0.9962479E-02 | 0.3515180E+00 | -0.5022509E+00 | -0.1507330E+00 |
| 57 | 2.740313 | 0.819965 | 0.662455 | 0.9548432E-01 | 0.3656074E+00 | 0.4138858E+00 | 0.3759687E+01 | 0.3962268E-01 | 0.1182083E+00 | -0.1450147E+00 | -0.2680644E-01 |
| 58 | -3.541127 | 2.214514 | 0.542918 | 0.1872794E+00 | 0.7081756E+00 | 0.1855310E+01 | 0.5965160E+01 | 0.8075846E-02 | 0.2940452E+00 | -0.4110464E+00 | -0.1170012E+00 |
| 59 | -1.918941 | -1.992767 | 0.760573 | 0.1657940E+00 | 0.5986097E+00 | 0.1396714E+01 | 0.5759933E+01 | 0.8141428E-01 | 0.2434329E+00 | -0.3372134E+00 | -0.9378050E-01 |
| 60 | 2.861674 | -1.933782 | -0.685509 | 0.1178648E+00 | 0.4578178E+00 | 0.7178198E+00 | 0.4264755E+01 | 0.1590387E+00 | 0.1576563E+00 | -0.2008582E+00 | -0.4320188E-01 |
| 61 | 0.158797 | 3.859282 | -0.973424 | 0.1918144E+00 | 0.7208378E+00 | 0.1951646E+01 | 0.6098800E+01 | 0.8900319E-02 | 0.3033166E+00 | -0.4264237E+00 | -0.1231071E+00 |
| 62 | -0.063735 | 4.190531 | 0.605991 | 0.1889488E+00 | 0.7113380E+00 | 0.1891688E+01 | 0.6027133E+01 | 0.6092923E-02 | 0.2971951E+00 | -0.4165556E+00 | -0.1193606E+00 |
| 63 | 2.618195 | -0.642855 | 0.743977 | 0.1564241E+00 | 0.5915681E+00 | 0.1286958E+01 | 0.5289904E+01 | 0.7753098E-01 | 0.2289838E+00 | -0.3100755E+00 | -0.8109175E-01 |
| 64 | -2.496066 | 2.992843 | -0.322856 | 0.1364182E+00 | 0.5315041E+00 | 0.9785158E+00 | 0.4686988E+01 | 0.5377466E-01 | 0.1923821E+00 | -0.2518881E+00 | -0.5950606E-01 |
| 65 | 2.225486 | -2.859634 | -1.553503 | 0.3199514E+00 | -0.1566834E+01 | 0.5521143E+01 | -0.6582589E+01 | 0.3978753E-02 | 0.1686037E+00 | -0.7289161E+00 | -0.5603123E+00 |
| 66 | -0.172236 | -4.334293 | 0.734831 | 0.2296760E+00 | 0.8171404E+00 | 0.2757166E+01 | 0.7264000E+01 | 0.6017739E-02 | 0.3835112E+00 | -0.5627373E+00 | -0.1792261E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 34 | 1.590176 | -2.962467 | -0.654917 | 0.1353783E-01 | 0.5847560E-01 | 0.2791080E-02 | 0.9061919E+00 | -0.1473688E+01 | 0.1195385E-01 | -0.9288810E-02 | 0.2665045E-02 |
| 43 | -1.408485 | -2.773859 | 0.244426 | 0.4718283E-01 | 0.1829856E+00 | 0.4382193E-01 | 0.2320080E+01 | -0.3031604E+01 | 0.4818681E-01 | -0.5062723E-01 | -0.2440419E-02 |
| 48 | 3.095605 | 0.138681 | 0.208955 | 0.4375989E-01 | 0.1506850E+00 | 0.3033348E-01 | 0.2485059E+01 | -0.3062933E+01 | 0.4071672E-01 | -0.4376219E-01 | -0.3045462E-02 |
| 51 | -1.471987 | 2.804385 | -0.149361 | 0.4190023E-01 | 0.1370901E+00 | 0.2513646E-01 | 0.2540785E+01 | -0.2944917E+01 | 0.3736153E-01 | -0.4045054E-01 | -0.3089009E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 53 | 1 | 10 | 1.804045 | 1.804060 | 23 |
| 2 | 62 | 2 | 5 | 1.836462 | 1.836469 | 22 |
| 3 | 37 | 2 | 13 | 2.101271 | 2.101400 | 25 |
| 4 | 61 | 2 | 14 | 1.830501 | 1.830509 | 23 |
| 5 | 36 | 2 | 21 | 2.041153 | 2.041297 | 24 |
| 6 | 35 | 2 | 27 | 2.033226 | 2.033306 | 25 |
| 7 | 33 | 3 | 6 | 1.794656 | 1.794794 | 23 |
| 8 | 49 | 3 | 12 | 2.248759 | 2.248869 | 27 |
| 9 | 66 | 4 | 7 | 1.760964 | 1.760995 | 21 |
| 10 | 30 | 4 | 15 | 1.964798 | 1.965124 | 23 |
| 11 | 45 | 4 | 16 | 1.890062 | 1.890302 | 23 |
| 12 | 56 | 4 | 22 | 1.790525 | 1.790605 | 22 |
| 13 | 52 | 4 | 25 | 2.072954 | 2.073149 | 25 |
| 14 | 31 | 6 | 15 | 2.032216 | 2.032278 | 24 |
| 15 | 55 | 6 | 18 | 1.758544 | 1.758552 | 21 |
| 16 | 32 | 6 | 23 | 1.989085 | 1.990075 | 23 |
| 17 | 59 | 6 | 25 | 1.894682 | 1.895010 | 23 |
| 18 | 46 | 8 | 13 | 1.852883 | 1.853050 | 23 |
| 19 | 39 | 8 | 17 | 1.988224 | 1.988494 | 23 |
| 20 | 40 | 8 | 19 | 1.774452 | 1.774486 | 23 |
| 21 | 41 | 8 | 20 | 1.788748 | 1.788848 | 22 |
| 22 | 57 | 8 | 26 | 2.114846 | 2.115222 | 25 |
| 23 | 60 | 9 | 10 | 2.024923 | 2.025642 | 25 |
| 24 | 65 | 9 | 28 | 0.995697 | 0.995761 | 17 |
| 25 | 38 | 10 | 16 | 2.039207 | 2.039448 | 25 |
| 26 | 47 | 10 | 17 | 1.997167 | 1.997292 | 23 |
| 27 | 63 | 10 | 26 | 1.914507 | 1.914559 | 23 |
| 28 | 58 | 11 | 12 | 1.839817 | 1.839823 | 22 |
| 29 | 64 | 12 | 21 | 1.962762 | 1.962822 | 23 |
| 30 | 42 | 12 | 24 | 1.836791 | 1.836797 | 22 |
| 31 | 50 | 12 | 27 | 1.994740 | 1.994816 | 25 |
| 32 | 44 | 22 | 28 | 1.777612 | 1.781028 | 26 |
| 33 | 54 | 23 | 29 | 0.978789 | 0.978855 | 16 |
Timing
| Factor | |
|---|---|
| Cpu | 9299.43 |
| System | 282.70 |
| Elapsed | 9850.81 |
Report data
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