| Title: | /SiTaW Si01Ta01W05O22-1H-iso-4 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115375 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HO22SiTaW5 |
| 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 |
| Charge: | -4 |
| Multiplicity: | 1 |
| 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 |
| Factor | |
|---|---|
| Cpu | 0.35 |
| System | 0.02 |
| Elapsed | 0.41 |
| Factor | |
|---|---|
| Cpu | 0.60 |
| System | 0.03 |
| Elapsed | 0.67 |
| Factor | |
|---|---|
| Cpu | 1.31 |
| System | 0.06 |
| Elapsed | 1.42 |
| Factor | |
|---|---|
| Cpu | 0.46 |
| System | 0.02 |
| Elapsed | 0.51 |
| Factor | |
|---|---|
| Cpu | 1.33 |
| System | 0.04 |
| Elapsed | 1.41 |
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -208.5731 | eV |
| Kinetic Energy | 234.6032 | eV |
| Coulomb (Steric+OrbInt) Energy | -36.2573 | eV |
| XC Energy | -232.8696 | eV |
| Solvation | -21.4641 | eV |
| Total Bonding Energy | -264.5610 | eV |
| Sum-of-Fragments: | 0.00000000042840 |
| Orthogonalized Fragments: | 0.00026651477325 |
| SCF: | 0.00023699342400 |
| X | Y | Z | Total |
|---|---|---|---|
| 2.62552148 | 8.93700824 | 0.26417587 | 9.31843701 |
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -3.88413740 | -65.76008841 | -47.23067116 | -3.53904768 | 36.18048261 | 7.42318508 |
| Zero-point | 2.301374 | eV |
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.753 | 39.527 | 130.098 | 217.378 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 72.629 | 74.406 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 111.512 | 117.474 | |
| G (kJ.mol-1 // kcal.mol-1) | -25483.6 // -6090.7 |
| Atom | x | y | z |
|---|---|---|---|
| W | 0.118628 | -2.579854 | 2.314647 |
| W | 0.625457 | 1.799582 | -2.801663 |
| W | 2.465563 | 2.536450 | -0.100993 |
| W | -2.836542 | 0.669242 | -1.907791 |
| W | 2.361403 | -0.054145 | 2.515493 |
| O | 1.836430 | -1.919680 | 2.882535 |
| O | 1.249026 | 0.264880 | -3.336326 |
| O | -3.935027 | 1.218947 | -3.158035 |
| O | 4.161634 | 2.184365 | -0.337360 |
| O | -3.123182 | -1.158819 | -1.981999 |
| O | -1.425525 | -3.527180 | -2.075496 |
| O | 0.582306 | -0.380714 | 1.482633 |
| O | -1.219076 | -0.384096 | -0.553814 |
| O | 0.756100 | 1.391349 | -0.569509 |
| O | -1.248852 | 1.588373 | 1.275263 |
| O | -3.307182 | -3.151539 | 0.122003 |
| O | -3.479554 | 1.377978 | -0.422591 |
| O | 2.219961 | 1.647267 | 1.586575 |
| O | 2.067698 | 2.789829 | -2.024578 |
| O | 0.491055 | 2.759392 | -4.259216 |
| O | -1.252098 | 1.606342 | -2.441897 |
| O | -1.174460 | -1.922062 | 3.292785 |
| O | 2.349458 | 0.549884 | 4.155565 |
| O | -0.440245 | -2.795562 | 0.559314 |
| O | 2.325841 | 4.197074 | 0.422873 |
| O | 0.289503 | -4.240454 | 2.856256 |
| O | 4.013834 | -0.424819 | 2.078766 |
| Ta | -1.943241 | -2.401849 | -0.773675 |
| Si | -0.284786 | 0.537553 | 0.426385 |
| H | -2.135327 | 1.634966 | 0.829950 |
| Type CP | Number |
|---|---|
| 3,-3 | 30 |
| 3,-1 | 36 |
| 3,+1 | 7 |
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.118628 | -2.579854 | 2.314647 | 0.4361417E+07 |
| 2 | 0.625457 | 1.799582 | -2.801663 | 0.4361416E+07 |
| 3 | 2.465563 | 2.536450 | -0.100993 | 0.4361416E+07 |
| 4 | -2.836542 | 0.669242 | -1.907791 | 0.4361416E+07 |
| 5 | 2.361403 | -0.054145 | 2.515493 | 0.4361416E+07 |
| 6 | 1.836430 | -1.919680 | 2.882535 | 0.3189149E+03 |
| 7 | 1.249026 | 0.264880 | -3.336326 | 0.3193170E+03 |
| 8 | -3.935027 | 1.218947 | -3.158035 | 0.3192654E+03 |
| 9 | 4.161634 | 2.184365 | -0.337360 | 0.3192983E+03 |
| 10 | -3.123182 | -1.158819 | -1.981999 | 0.3189473E+03 |
| 11 | -1.425525 | -3.527180 | -2.075496 | 0.3191177E+03 |
| 12 | 0.582306 | -0.380714 | 1.482633 | 0.3186217E+03 |
| 13 | -1.219076 | -0.384096 | -0.553814 | 0.3185931E+03 |
| 14 | 0.756100 | 1.391349 | -0.569509 | 0.3186221E+03 |
| 15 | -1.248852 | 1.588373 | 1.275263 | 0.3185611E+03 |
| 16 | -3.307182 | -3.151539 | 0.122003 | 0.3191210E+03 |
| 17 | -3.479554 | 1.377978 | -0.422591 | 0.3192261E+03 |
| 18 | 2.219961 | 1.647267 | 1.586575 | 0.3188116E+03 |
| 19 | 2.067698 | 2.789829 | -2.024578 | 0.3189338E+03 |
| 20 | 0.491055 | 2.759392 | -4.259216 | 0.3192839E+03 |
| 21 | -1.252098 | 1.606342 | -2.441897 | 0.3187602E+03 |
| 22 | -1.174460 | -1.922062 | 3.292785 | 0.3192765E+03 |
| 23 | 2.349458 | 0.549884 | 4.155565 | 0.3192940E+03 |
| 24 | -0.440245 | -2.795562 | 0.559314 | 0.3188270E+03 |
| 25 | 2.325841 | 4.197074 | 0.422873 | 0.3192958E+03 |
| 26 | 0.289503 | -4.240454 | 2.856256 | 0.3192480E+03 |
| 27 | 4.013834 | -0.424819 | 2.078766 | 0.3192964E+03 |
| 28 | -1.943241 | -2.401849 | -0.773675 | 0.3882647E+07 |
| 29 | -0.284786 | 0.537553 | 0.426385 | 0.1943350E+04 |
| 30 | -2.135327 | 1.634966 | 0.829950 | 0.4437136E+00 |
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 31 | -2.979871 | -0.311678 | -1.938688 | 0.1815216E+00 | 0.6725620E+00 | 0.1727204E+01 | 0.5962497E+01 | 0.5775321E-01 | 0.2791832E+00 | -0.3902259E+00 | -0.1110427E+00 |
| 32 | -1.154248 | -2.598973 | -0.062240 | 0.1031443E+00 | 0.4577605E+00 | 0.6199283E+00 | 0.3414945E+01 | 0.4545484E-02 | 0.1414279E+00 | -0.1684156E+00 | -0.2698775E-01 |
| 33 | 0.211096 | -3.476640 | 2.607746 | 0.2324725E+00 | 0.8666151E+00 | 0.2932975E+01 | 0.6988857E+01 | 0.1656871E-01 | 0.3967963E+00 | -0.5769387E+00 | -0.1801425E+00 |
| 35 | 0.553221 | 2.319757 | -3.588419 | 0.2354189E+00 | 0.8869248E+00 | 0.3041190E+01 | 0.6973679E+01 | 0.2367683E-01 | 0.4055345E+00 | -0.5893378E+00 | -0.1838033E+00 |
| 37 | 0.348555 | -1.441746 | 1.875203 | 0.4695267E-01 | 0.1865296E+00 | 0.8556812E-01 | 0.2257525E+01 | 0.4532562E-01 | 0.4863390E-01 | -0.5063540E-01 | -0.2001502E-02 |
| 38 | 1.567808 | 1.932301 | -0.328059 | 0.9429920E-01 | 0.3708469E+00 | 0.4234415E+00 | 0.3630211E+01 | 0.9481303E-01 | 0.1179017E+00 | -0.1430916E+00 | -0.2518994E-01 |
| 39 | -1.989598 | 0.142569 | -1.201101 | 0.5289488E-01 | 0.2052910E+00 | 0.1087211E+00 | 0.2501877E+01 | 0.2754653E-01 | 0.5561570E-01 | -0.5990865E-01 | -0.4292953E-02 |
| 41 | 1.028139 | -2.213841 | 2.609487 | 0.1496236E+00 | 0.5703529E+00 | 0.1161123E+01 | 0.5094910E+01 | 0.6191830E-01 | 0.2161378E+00 | -0.2896874E+00 | -0.7354961E-01 |
| 42 | -0.189638 | -2.687327 | 1.376871 | 0.1753818E+00 | 0.6992110E+00 | 0.1706310E+01 | 0.5415591E+01 | 0.3783159E-02 | 0.2743118E+00 | -0.3738210E+00 | -0.9950910E-01 |
| 44 | 3.383783 | 2.344690 | -0.230360 | 0.2374384E+00 | 0.8650665E+00 | 0.3030980E+01 | 0.7252401E+01 | 0.2781461E-01 | 0.4055865E+00 | -0.5949063E+00 | -0.1893198E+00 |
| 45 | 2.331946 | 2.046282 | 0.787338 | 0.1456727E+00 | 0.6056711E+00 | 0.1192717E+01 | 0.4588526E+01 | 0.1146317E-01 | 0.2167426E+00 | -0.2820674E+00 | -0.6532481E-01 |
| 46 | -2.566019 | 1.519179 | 0.365891 | 0.3100345E-01 | 0.9909732E-01 | 0.3832028E-01 | 0.2127656E+01 | 0.4079115E-01 | 0.2530143E-01 | -0.2582853E-01 | -0.5270984E-03 |
| 47 | 0.964245 | 0.968264 | -3.093128 | 0.2421657E+00 | 0.8596580E+00 | 0.3099153E+01 | 0.7541800E+01 | 0.5430258E-02 | 0.4134167E+00 | -0.6119189E+00 | -0.1985022E+00 |
| 50 | -1.985192 | 1.157433 | -2.188384 | 0.1461397E+00 | 0.6183462E+00 | 0.1221160E+01 | 0.4518510E+01 | 0.1358922E-01 | 0.2194745E+00 | -0.2843625E+00 | -0.6488795E-01 |
| 51 | 1.387574 | 2.321424 | -2.370826 | 0.1548729E+00 | 0.5808845E+00 | 0.1243468E+01 | 0.5298452E+01 | 0.6921848E-01 | 0.2250553E+00 | -0.3048894E+00 | -0.7983416E-01 |
| 52 | 2.061813 | -1.038326 | 2.697233 | 0.1334105E+00 | 0.5102369E+00 | 0.9141177E+00 | 0.4704260E+01 | 0.5821110E-01 | 0.1850515E+00 | -0.2425437E+00 | -0.5749222E-01 |
| 53 | -2.553739 | -1.733020 | -1.399179 | 0.9421835E-01 | 0.3948830E+00 | 0.4777794E+00 | 0.3404374E+01 | 0.3733246E-01 | 0.1218275E+00 | -0.1449344E+00 | -0.2310681E-01 |
| 54 | -1.665349 | -3.008016 | -1.474619 | 0.2094990E+00 | 0.7713946E+00 | 0.2325252E+01 | 0.6601457E+01 | 0.2360392E-01 | 0.3407461E+00 | -0.4886436E+00 | -0.1478975E+00 |
| 55 | -1.554426 | -1.349667 | -0.641456 | 0.7980215E-01 | 0.3554270E+00 | 0.3417903E+00 | 0.2867832E+01 | 0.1285600E+00 | 0.1017089E+00 | -0.1145610E+00 | -0.1285212E-01 |
| 57 | 2.237548 | 2.652173 | -1.117500 | 0.1308752E+00 | 0.5001388E+00 | 0.8759670E+00 | 0.4648203E+01 | 0.6203359E-01 | 0.1802209E+00 | -0.2354071E+00 | -0.5518621E-01 |
| 58 | 2.390207 | 3.436193 | 0.182469 | 0.2383764E+00 | 0.8536030E+00 | 0.3006341E+01 | 0.7398254E+01 | 0.2383204E-01 | 0.4053994E+00 | -0.5973980E+00 | -0.1919986E+00 |
| 59 | -3.183027 | 1.051564 | -1.104087 | 0.2265204E+00 | 0.8123511E+00 | 0.2697211E+01 | 0.7140277E+01 | 0.1181041E-01 | 0.3770757E+00 | -0.5510636E+00 | -0.1739879E+00 |
| 60 | -3.429947 | 0.965624 | -2.583028 | 0.2338748E+00 | 0.8802178E+00 | 0.2988440E+01 | 0.6950172E+01 | 0.1415388E-01 | 0.4016057E+00 | -0.5831569E+00 | -0.1815512E+00 |
| 61 | -2.677908 | -2.805794 | -0.292091 | 0.2101670E+00 | 0.7756851E+00 | 0.2349451E+01 | 0.6599868E+01 | 0.2317255E-01 | 0.3425900E+00 | -0.4912587E+00 | -0.1486687E+00 |
| 62 | 1.428503 | -0.206914 | 1.964015 | 0.9992995E-01 | 0.3986790E+00 | 0.4906403E+00 | 0.3719483E+01 | 0.1008394E+00 | 0.1282331E+00 | -0.1567966E+00 | -0.2856341E-01 |
| 63 | -0.671853 | 0.151729 | 0.022888 | 0.1425479E+00 | 0.7768183E+00 | 0.1790491E+01 | 0.3450604E+01 | 0.2672028E-01 | 0.2411569E+00 | -0.2881092E+00 | -0.4695232E-01 |
| 64 | -0.692568 | 0.969650 | 0.765480 | 0.1393853E+00 | 0.7021729E+00 | 0.1575097E+01 | 0.3677314E+01 | 0.8775989E-01 | 0.2246168E+00 | -0.2736903E+00 | -0.4907353E-01 |
| 65 | 0.148238 | 0.891540 | 0.021141 | 0.1307222E+00 | 0.6632993E+00 | 0.1379928E+01 | 0.3497996E+01 | 0.3979836E-01 | 0.2072256E+00 | -0.2486265E+00 | -0.4140081E-01 |
| 66 | -0.371211 | 1.687601 | -2.600968 | 0.1445407E+00 | 0.6117358E+00 | 0.1195839E+01 | 0.4484350E+01 | 0.5674182E-02 | 0.2162575E+00 | -0.2795811E+00 | -0.6332359E-01 |
| 67 | 0.674171 | 1.580965 | -1.640215 | 0.6346679E-01 | 0.2535575E+00 | 0.1749850E+00 | 0.2744401E+01 | 0.1905574E-01 | 0.7125390E-01 | -0.7911841E-01 | -0.7864515E-02 |
| 68 | 2.283383 | 0.840064 | 2.005469 | 0.1383122E+00 | 0.5756721E+00 | 0.1068267E+01 | 0.4427979E+01 | 0.9608430E-02 | 0.2021564E+00 | -0.2603947E+00 | -0.5823834E-01 |
| 69 | 2.355073 | 0.272752 | 3.404000 | 0.2378472E+00 | 0.8536977E+00 | 0.2998592E+01 | 0.7370085E+01 | 0.2436223E-01 | 0.4044423E+00 | -0.5954602E+00 | -0.1910179E+00 |
| 70 | -0.581734 | -2.224432 | 2.844894 | 0.2364476E+00 | 0.8490686E+00 | 0.2970575E+01 | 0.7337732E+01 | 0.2742914E-02 | 0.4011047E+00 | -0.5899423E+00 | -0.1888375E+00 |
| 71 | 3.255608 | -0.256124 | 2.277750 | 0.2370343E+00 | 0.8659655E+00 | 0.3025108E+01 | 0.7224333E+01 | 0.2987408E-01 | 0.4049952E+00 | -0.5934991E+00 | -0.1885039E+00 |
| 72 | 0.081362 | 0.164549 | 0.864516 | 0.1396277E+00 | 0.7452210E+00 | 0.1692319E+01 | 0.3474941E+01 | 0.2766972E-01 | 0.2321035E+00 | -0.2779017E+00 | -0.4579822E-01 |
| 73 | -1.936134 | 1.623133 | 0.927436 | 0.3212695E+00 | -0.1654657E+01 | 0.5757748E+01 | -0.6276070E+01 | 0.7644493E-02 | 0.1569214E+00 | -0.7275070E+00 | -0.5705856E+00 |
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 34 | -0.384269 | -1.247834 | 0.539993 | 0.1038371E-01 | 0.4466737E-01 | 0.1477351E-02 | 0.7624487E+00 | -0.1368933E+01 | 0.8863585E-02 | -0.6560329E-02 | 0.2303257E-02 |
| 36 | 1.145640 | 0.975145 | 0.889920 | 0.1493661E-01 | 0.6304038E-01 | 0.3144676E-02 | 0.9902570E+00 | -0.1437958E+01 | 0.1310782E-01 | -0.1045555E-01 | 0.2652274E-02 |
| 40 | -2.019381 | 0.897503 | -0.038946 | 0.1178597E-01 | 0.4798116E-01 | 0.1627631E-02 | 0.8766330E+00 | -0.1309286E+01 | 0.9749437E-02 | -0.7503585E-02 | 0.2245852E-02 |
| 43 | 0.923570 | -1.358114 | 2.141005 | 0.3464531E-01 | 0.1410818E+00 | 0.2359566E-01 | 0.1798386E+01 | -0.2353364E+01 | 0.3408528E-01 | -0.3290011E-01 | 0.1185168E-02 |
| 48 | 1.286759 | 2.022777 | -1.430069 | 0.3875882E-01 | 0.1652961E+00 | 0.3656368E-01 | 0.1850553E+01 | -0.3774222E+01 | 0.4029474E-01 | -0.3926544E-01 | 0.1029293E-02 |
| 49 | -0.630236 | 0.958362 | -1.212698 | 0.1159638E-01 | 0.4977827E-01 | 0.1800497E-02 | 0.8224530E+00 | -0.1347165E+01 | 0.1000222E-01 | -0.7559879E-02 | 0.2442344E-02 |
| 56 | -2.132064 | -0.942394 | -1.183237 | 0.3271662E-01 | 0.1331883E+00 | 0.2331616E-01 | 0.1731520E+01 | -0.3356596E+01 | 0.3180715E-01 | -0.3031722E-01 | 0.1489933E-02 |
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 41 | 1 | 2 | 1.925921 | 1.926338 | 23 |
| 2 | 37 | 1 | 13 | 2.396552 | 2.396957 | 27 |
| 3 | 70 | 1 | 24 | 1.749720 | 1.749759 | 21 |
| 4 | 42 | 1 | 26 | 1.854741 | 1.854948 | 22 |
| 5 | 33 | 1 | 28 | 1.755031 | 1.755046 | 22 |
| 6 | 52 | 2 | 11 | 1.972445 | 1.973297 | 23 |
| 7 | 47 | 3 | 4 | 1.740694 | 1.740765 | 21 |
| 8 | 67 | 3 | 15 | 2.272935 | 2.273575 | 27 |
| 9 | 51 | 3 | 21 | 1.914291 | 1.914765 | 23 |
| 10 | 35 | 3 | 22 | 1.750360 | 1.750367 | 20 |
| 11 | 66 | 3 | 23 | 1.921454 | 1.921750 | 25 |
| 12 | 60 | 5 | 9 | 1.752700 | 1.752713 | 22 |
| 13 | 44 | 6 | 7 | 1.748282 | 1.748290 | 20 |
| 14 | 38 | 6 | 15 | 2.110221 | 2.110721 | 27 |
| 15 | 45 | 6 | 20 | 1.923240 | 1.923808 | 26 |
| 16 | 57 | 6 | 21 | 1.980575 | 1.981437 | 23 |
| 17 | 58 | 6 | 27 | 1.746891 | 1.746917 | 23 |
| 18 | 53 | 8 | 10 | 2.097006 | 2.097574 | 25 |
| 19 | 54 | 8 | 12 | 1.796980 | 1.797012 | 23 |
| 20 | 55 | 8 | 14 | 2.155013 | 2.155571 | 25 |
| 21 | 61 | 8 | 18 | 1.795720 | 1.795747 | 22 |
| 22 | 32 | 8 | 26 | 2.047160 | 2.047407 | 24 |
| 23 | 31 | 9 | 10 | 1.851884 | 1.852138 | 22 |
| 24 | 39 | 9 | 14 | 2.357746 | 2.358361 | 27 |
| 25 | 59 | 9 | 19 | 1.766803 | 1.766872 | 23 |
| 26 | 50 | 9 | 23 | 1.916739 | 1.917019 | 23 |
| 27 | 62 | 11 | 13 | 2.082939 | 2.083512 | 25 |
| 28 | 68 | 11 | 20 | 1.943630 | 1.944136 | 23 |
| 29 | 69 | 11 | 25 | 1.747808 | 1.747826 | 21 |
| 30 | 71 | 11 | 29 | 1.748902 | 1.748910 | 20 |
| 31 | 72 | 13 | 17 | 1.646427 | 1.646633 | 21 |
| 32 | 63 | 14 | 17 | 1.638025 | 1.638064 | 20 |
| 33 | 65 | 15 | 17 | 1.674579 | 1.674667 | 21 |
| 34 | 64 | 16 | 17 | 1.659590 | 1.660007 | 20 |
| 35 | 73 | 16 | 30 | 0.993132 | 0.993255 | 19 |
| 36 | 46 | 19 | 30 | 1.855222 | 1.865844 | 25 |
| Factor | |
|---|---|
| Cpu | 18148.49 |
| System | 463.68 |
| Elapsed | 19191.32 |