| Title: | /AsTaW As01Ta03W03O22-1H-iso-362 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114826 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HAsO22Ta3W3 |
| 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: | -5 |
| 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 | 0.69 |
| System | 0.05 |
| Elapsed | 2.43 |
| Factor | |
|---|---|
| Cpu | 1.36 |
| System | 0.05 |
| Elapsed | 2.15 |
| Factor | |
|---|---|
| Cpu | 2.45 |
| System | 0.07 |
| Elapsed | 3.11 |
| Factor | |
|---|---|
| Cpu | 2.44 |
| System | 0.07 |
| Elapsed | 2.84 |
| Factor | |
|---|---|
| Cpu | 0.91 |
| System | 0.04 |
| Elapsed | 1.36 |
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -195.9457 | eV |
| Kinetic Energy | 238.4796 | eV |
| Coulomb (Steric+OrbInt) Energy | -34.2079 | eV |
| XC Energy | -236.2815 | eV |
| Solvation | -33.7831 | eV |
| Total Bonding Energy | -261.7386 | eV |
| Sum-of-Fragments: | 0.00000000034016 |
| Orthogonalized Fragments: | 0.00025723482808 |
| SCF: | 0.00022338874838 |
| X | Y | Z | Total |
|---|---|---|---|
| -8.46106418 | 20.39154174 | -13.54229336 | 25.89977396 |
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 19.67127089 | -53.46532264 | -75.78850392 | 12.53190351 | 66.71029221 | -32.20317440 |
| Zero-point | 2.170496 | eV |
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.835 | 39.663 | 135.779 | 223.277 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 70.273 | 72.051 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 113.402 | 119.364 | |
| G (kJ.mol-1 // kcal.mol-1) | -25228.5 // -6029.8 |
| Atom | x | y | z |
|---|---|---|---|
| Ta | -0.101784 | -2.529465 | 2.793092 |
| Ta | -1.513830 | -2.646695 | -0.829811 |
| Ta | 2.391181 | 0.063953 | 2.696084 |
| O | 1.676007 | -1.738636 | 3.067074 |
| O | 0.231103 | 1.966414 | -3.979818 |
| O | -3.045809 | 0.461254 | -3.823471 |
| O | 3.418195 | 0.227165 | -1.206961 |
| O | -2.868116 | -1.573549 | -1.969379 |
| O | -0.038038 | -2.683033 | -1.848871 |
| O | 0.241291 | -0.030175 | 1.800936 |
| O | -1.721782 | -0.313393 | -0.233521 |
| O | 0.614749 | 1.164025 | -0.751872 |
| O | -1.312208 | 2.152937 | 1.106984 |
| O | -2.302581 | -4.259014 | -1.026354 |
| O | -4.386960 | 0.833865 | -1.402007 |
| O | 2.463382 | 1.545487 | 1.238138 |
| O | 1.968698 | 2.789979 | -1.883638 |
| O | -0.362939 | 4.212709 | -2.388403 |
| O | -1.655257 | 1.819505 | -1.836208 |
| O | -1.315200 | -1.812798 | 3.927368 |
| O | 2.191723 | 0.999284 | 4.216473 |
| O | -0.878964 | -2.722063 | 1.013244 |
| O | 4.390361 | 2.723835 | -0.465021 |
| O | 0.137422 | -4.235371 | 3.352568 |
| O | 4.140868 | -0.358821 | 2.597748 |
| W | 0.082891 | 2.524514 | -2.337306 |
| W | 2.924399 | 1.764998 | -0.540560 |
| W | -2.871363 | 0.295625 | -2.087358 |
| As | -0.516352 | 0.683281 | 0.488987 |
| H | -1.872286 | 2.486886 | 0.367963 |
| Type CP | Number |
|---|---|
| 3,-3 | 30 |
| 3,-1 | 36 |
| 3,+1 | 7 |
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -0.101784 | -2.529465 | 2.793092 | 0.3882649E+07 |
| 2 | -1.513830 | -2.646695 | -0.829811 | 0.3882648E+07 |
| 3 | 2.391181 | 0.063953 | 2.696084 | 0.3882648E+07 |
| 4 | 1.676007 | -1.738636 | 3.067074 | 0.3187938E+03 |
| 5 | 0.231103 | 1.966414 | -3.979818 | 0.3193277E+03 |
| 6 | -3.045809 | 0.461254 | -3.823471 | 0.3192692E+03 |
| 7 | 3.418195 | 0.227165 | -1.206961 | 0.3192904E+03 |
| 8 | -2.868116 | -1.573549 | -1.969379 | 0.3189107E+03 |
| 9 | -0.038038 | -2.683033 | -1.848871 | 0.3191260E+03 |
| 10 | 0.241291 | -0.030175 | 1.800936 | 0.3191183E+03 |
| 11 | -1.721782 | -0.313393 | -0.233521 | 0.3190871E+03 |
| 12 | 0.614749 | 1.164025 | -0.751872 | 0.3190329E+03 |
| 13 | -1.312208 | 2.152937 | 1.106984 | 0.3189524E+03 |
| 14 | -2.302581 | -4.259014 | -1.026354 | 0.3190859E+03 |
| 15 | -4.386960 | 0.833865 | -1.402007 | 0.3192882E+03 |
| 16 | 2.463382 | 1.545487 | 1.238138 | 0.3188517E+03 |
| 17 | 1.968698 | 2.789979 | -1.883638 | 0.3189076E+03 |
| 18 | -0.362939 | 4.212709 | -2.388403 | 0.3193028E+03 |
| 19 | -1.655257 | 1.819505 | -1.836208 | 0.3187846E+03 |
| 20 | -1.315200 | -1.812798 | 3.927368 | 0.3190729E+03 |
| 21 | 2.191723 | 0.999284 | 4.216473 | 0.3191121E+03 |
| 22 | -0.878964 | -2.722063 | 1.013244 | 0.3187169E+03 |
| 23 | 4.390361 | 2.723835 | -0.465021 | 0.3192556E+03 |
| 24 | 0.137422 | -4.235371 | 3.352568 | 0.3190626E+03 |
| 25 | 4.140868 | -0.358821 | 2.597748 | 0.3190939E+03 |
| 26 | 0.082891 | 2.524514 | -2.337306 | 0.4361416E+07 |
| 27 | 2.924399 | 1.764998 | -0.540560 | 0.4361416E+07 |
| 28 | -2.871363 | 0.295625 | -2.087358 | 0.4361416E+07 |
| 29 | -0.516352 | 0.683281 | 0.488987 | 0.4276110E+05 |
| 30 | -1.872286 | 2.486886 | 0.367963 | 0.4573196E+00 |
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 31 | -3.693762 | 0.586635 | -1.717884 | 0.2374194E+00 | 0.8396865E+00 | 0.2946254E+01 | 0.7470612E+01 | 0.8955891E-02 | 0.4013216E+00 | -0.5927216E+00 | -0.1914000E+00 |
| 33 | -2.854457 | -0.702962 | -2.013112 | 0.1720294E+00 | 0.6418390E+00 | 0.1547829E+01 | 0.5712919E+01 | 0.5008148E-01 | 0.2597554E+00 | -0.3590511E+00 | -0.9929568E-01 |
| 34 | -2.964280 | 0.384635 | -3.026266 | 0.2341587E+00 | 0.8731885E+00 | 0.2985279E+01 | 0.7020299E+01 | 0.1972443E-01 | 0.4009499E+00 | -0.5836027E+00 | -0.1826528E+00 |
| 35 | -2.251893 | 0.007849 | -1.125172 | 0.6436123E-01 | 0.2560800E+00 | 0.1785879E+00 | 0.2781494E+01 | 0.2771604E-01 | 0.7235853E-01 | -0.8069707E-01 | -0.8338540E-02 |
| 36 | -2.211263 | 1.091579 | -1.956978 | 0.1308510E+00 | 0.5409271E+00 | 0.9308595E+00 | 0.4296382E+01 | 0.1832047E-01 | 0.1869891E+00 | -0.2387464E+00 | -0.5175729E-01 |
| 39 | -2.222270 | -2.066718 | -1.420345 | 0.1001889E+00 | 0.4261187E+00 | 0.5487472E+00 | 0.3495014E+01 | 0.4052789E-01 | 0.1330736E+00 | -0.1596174E+00 | -0.2654389E-01 |
| 40 | -1.570658 | 2.020943 | -0.429818 | 0.1465799E-01 | 0.5351370E-01 | 0.5071943E-02 | 0.1130505E+01 | 0.2145840E+01 | 0.1143968E-01 | -0.9500932E-02 | 0.1938746E-02 |
| 41 | -1.582655 | -1.434386 | -0.517194 | 0.4202659E-01 | 0.1823920E+00 | 0.7876037E-01 | 0.1919321E+01 | 0.1701073E-01 | 0.4498487E-01 | -0.4437174E-01 | 0.6131303E-03 |
| 42 | -1.937764 | -3.513527 | -0.936291 | 0.2043520E+00 | 0.7646766E+00 | 0.2234334E+01 | 0.6389009E+01 | 0.1830844E-01 | 0.3310097E+00 | -0.4708502E+00 | -0.1398405E+00 |
| 44 | -1.097464 | 0.204994 | 0.135867 | 0.1768928E+00 | 0.4335560E+00 | 0.1099031E+01 | 0.8859682E+01 | 0.2412265E-01 | 0.2323080E+00 | -0.3562270E+00 | -0.1239190E+00 |
| 45 | -0.905251 | 1.390784 | 0.768822 | 0.1563361E+00 | 0.3452773E+00 | 0.7726060E+00 | 0.9054770E+01 | 0.7467926E-01 | 0.1878131E+00 | -0.2893070E+00 | -0.1014938E+00 |
| 46 | 0.095282 | -1.242472 | 2.272910 | 0.2127864E-01 | 0.8663818E-01 | 0.1378228E-01 | 0.1299601E+01 | 0.5791386E+00 | 0.1913116E-01 | -0.1660277E-01 | 0.2528386E-02 |
| 47 | 0.025669 | -3.445582 | 3.095237 | 0.2012420E+00 | 0.7480551E+00 | 0.2148920E+01 | 0.6366155E+01 | 0.1356585E-01 | 0.3231023E+00 | -0.4591908E+00 | -0.1360885E+00 |
| 49 | 0.024007 | 0.920003 | -0.110317 | 0.1669571E+00 | 0.4042088E+00 | 0.9579226E+00 | 0.8630096E+01 | 0.3304472E-01 | 0.2127165E+00 | -0.3243808E+00 | -0.1116643E+00 |
| 50 | 0.163547 | 2.222836 | -3.228351 | 0.2418992E+00 | 0.8650031E+00 | 0.3107307E+01 | 0.7481460E+01 | 0.2092248E-01 | 0.4138124E+00 | -0.6113741E+00 | -0.1975617E+00 |
| 51 | 0.334225 | 1.816288 | -1.497293 | 0.8427733E-01 | 0.3306172E+00 | 0.3267456E+00 | 0.3376544E+01 | 0.7741769E-01 | 0.1016172E+00 | -0.1205800E+00 | -0.1896288E-01 |
| 52 | -0.158190 | 3.438958 | -2.363795 | 0.2383476E+00 | 0.8652473E+00 | 0.3039525E+01 | 0.7297222E+01 | 0.2815690E-01 | 0.4072871E+00 | -0.5982624E+00 | -0.1909753E+00 |
| 55 | 1.722014 | 1.458101 | -0.626385 | 0.4617313E-01 | 0.1866913E+00 | 0.8420236E-01 | 0.2193501E+01 | 0.6582325E-01 | 0.4817805E-01 | -0.4968325E-01 | -0.1505208E-02 |
| 56 | 0.835691 | -2.097426 | 2.934674 | 0.1316438E+00 | 0.5454945E+00 | 0.9576882E+00 | 0.4303515E+01 | 0.3156877E-01 | 0.1887301E+00 | -0.2410865E+00 | -0.5235645E-01 |
| 57 | 1.275384 | 0.043154 | 2.208892 | 0.5070804E-01 | 0.2259848E+00 | 0.1258361E+00 | 0.2118338E+01 | 0.4426737E-01 | 0.5761048E-01 | -0.5872475E-01 | -0.1114273E-02 |
| 58 | 1.997322 | -0.886852 | 2.887410 | 0.1291627E+00 | 0.5276034E+00 | 0.9139273E+00 | 0.4310563E+01 | 0.2836802E-01 | 0.1826950E+00 | -0.2334892E+00 | -0.5079420E-01 |
| 59 | 2.402130 | 2.299766 | -1.249892 | 0.1433752E+00 | 0.5534287E+00 | 0.1067413E+01 | 0.4890368E+01 | 0.5661302E-01 | 0.2050077E+00 | -0.2716582E+00 | -0.6665053E-01 |
| 60 | 2.428581 | 0.834544 | 1.918454 | 0.9511896E-01 | 0.4228891E+00 | 0.5159194E+00 | 0.3229722E+01 | 0.2372450E-01 | 0.1273905E+00 | -0.1490586E+00 | -0.2166817E-01 |
| 61 | 2.286254 | 0.566600 | 3.516011 | 0.2097824E+00 | 0.7609584E+00 | 0.2307350E+01 | 0.6707087E+01 | 0.1317186E-01 | 0.3394853E+00 | -0.4887311E+00 | -0.1492457E+00 |
| 62 | 3.332159 | -0.163583 | 2.643073 | 0.2059051E+00 | 0.7717472E+00 | 0.2276000E+01 | 0.6410863E+01 | 0.1986077E-01 | 0.3347731E+00 | -0.4766094E+00 | -0.1418363E+00 |
| 63 | 3.193285 | 0.932256 | -0.901449 | 0.2379248E+00 | 0.8533437E+00 | 0.3006085E+01 | 0.7377153E+01 | 0.4539305E-02 | 0.4045259E+00 | -0.5957159E+00 | -0.1911900E+00 |
| 64 | 3.716749 | 2.283047 | -0.500177 | 0.2336509E+00 | 0.8652596E+00 | 0.2949139E+01 | 0.7059045E+01 | 0.1647355E-01 | 0.3987060E+00 | -0.5810972E+00 | -0.1823911E+00 |
| 65 | -1.177514 | -2.681514 | 0.150272 | 0.1333136E+00 | 0.5793061E+00 | 0.1042490E+01 | 0.4138368E+01 | 0.5424575E-02 | 0.1964419E+00 | -0.2480573E+00 | -0.5161539E-01 |
| 66 | -0.719324 | -2.669403 | -1.379294 | 0.2109993E+00 | 0.7674118E+00 | 0.2342949E+01 | 0.6715106E+01 | 0.8457762E-02 | 0.3426208E+00 | -0.4933887E+00 | -0.1507679E+00 |
| 67 | -0.754098 | -2.145462 | 3.404040 | 0.2027853E+00 | 0.7461350E+00 | 0.2167982E+01 | 0.6464323E+01 | 0.9012189E-02 | 0.3253249E+00 | -0.4641160E+00 | -0.1387911E+00 |
| 68 | -0.143853 | 0.340024 | 1.123738 | 0.1959004E+00 | 0.5286449E+00 | 0.1485782E+01 | 0.8613398E+01 | 0.1843061E-01 | 0.2778337E+00 | -0.4235062E+00 | -0.1456725E+00 |
| 69 | 1.081583 | 2.647588 | -2.079118 | 0.1381547E+00 | 0.5289888E+00 | 0.9849751E+00 | 0.4809606E+01 | 0.5647623E-01 | 0.1941743E+00 | -0.2561014E+00 | -0.6192709E-01 |
| 70 | -0.834399 | 2.134647 | -2.072067 | 0.1396911E+00 | 0.5740688E+00 | 0.1070392E+01 | 0.4514371E+01 | 0.7879178E-02 | 0.2036598E+00 | -0.2638024E+00 | -0.6014258E-01 |
| 71 | -0.512334 | -2.628184 | 1.846315 | 0.1324398E+00 | 0.5813425E+00 | 0.1031592E+01 | 0.4078919E+01 | 0.1148410E-01 | 0.1956925E+00 | -0.2460493E+00 | -0.5035683E-01 |
| 72 | 2.678537 | 1.636355 | 0.410984 | 0.1781196E+00 | 0.7015560E+00 | 0.1741868E+01 | 0.5538645E+01 | 0.1264047E-01 | 0.2788289E+00 | -0.3822688E+00 | -0.1034399E+00 |
| 73 | -1.744753 | 2.408141 | 0.531054 | 0.3309596E+00 | -0.1719919E+01 | 0.6197837E+01 | -0.6344492E+01 | 0.1724545E-01 | 0.1680140E+00 | -0.7660078E+00 | -0.5979938E+00 |
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 32 | -0.681188 | -1.127285 | 0.883458 | 0.8287752E-02 | 0.3178496E-01 | 0.8436535E-03 | 0.7358444E+00 | -0.1501242E+01 | 0.6272027E-02 | -0.4597812E-02 | 0.1674214E-02 |
| 37 | -1.148730 | 1.130708 | -0.747925 | 0.1914735E-01 | 0.6741701E-01 | 0.5619048E-02 | 0.1400743E+01 | -0.3772843E+01 | 0.1517091E-01 | -0.1348757E-01 | 0.1683339E-02 |
| 38 | -2.012650 | -1.303021 | -0.953751 | 0.2954662E-01 | 0.1209617E+00 | 0.1448916E-01 | 0.1608713E+01 | -0.1757730E+01 | 0.2826830E-01 | -0.2629618E-01 | 0.1972115E-02 |
| 43 | -1.443599 | 1.864762 | -0.408209 | 0.1455990E-01 | 0.5308954E-01 | 0.3702500E-02 | 0.1126855E+01 | -0.3693555E+01 | 0.1134093E-01 | -0.9409481E-02 | 0.1931452E-02 |
| 48 | 0.405041 | -1.215554 | 2.369809 | 0.2048176E-01 | 0.8015400E-01 | 0.7455296E-02 | 0.1318156E+01 | -0.2303088E+01 | 0.1776131E-01 | -0.1548412E-01 | 0.2277190E-02 |
| 53 | 1.559883 | 1.855663 | -1.074108 | 0.3485642E-01 | 0.1401360E+00 | 0.2366528E-01 | 0.1828948E+01 | -0.2395086E+01 | 0.3403523E-01 | -0.3303646E-01 | 0.9987716E-03 |
| 54 | 1.122489 | 1.011201 | 0.808534 | 0.1156803E-01 | 0.4556855E-01 | 0.1821284E-02 | 0.8947742E+00 | -0.1569065E+01 | 0.9293658E-02 | -0.7195177E-02 | 0.2098481E-02 |
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 56 | 1 | 2 | 1.964947 | 1.965258 | 25 |
| 2 | 46 | 1 | 13 | 2.710817 | 2.712891 | 31 |
| 3 | 67 | 1 | 24 | 1.809025 | 1.809078 | 23 |
| 4 | 71 | 1 | 26 | 1.951656 | 1.951698 | 23 |
| 5 | 47 | 1 | 28 | 1.811173 | 1.811217 | 23 |
| 6 | 58 | 2 | 11 | 1.974446 | 1.974838 | 25 |
| 7 | 50 | 3 | 4 | 1.741060 | 1.741099 | 23 |
| 8 | 51 | 3 | 15 | 2.155784 | 2.157410 | 26 |
| 9 | 69 | 3 | 21 | 1.957691 | 1.958516 | 23 |
| 10 | 52 | 3 | 22 | 1.746819 | 1.746832 | 25 |
| 11 | 70 | 3 | 23 | 1.941468 | 1.941874 | 23 |
| 12 | 34 | 5 | 9 | 1.752699 | 1.752711 | 25 |
| 13 | 63 | 6 | 7 | 1.747243 | 1.747291 | 22 |
| 14 | 55 | 6 | 15 | 2.395894 | 2.397752 | 27 |
| 15 | 72 | 6 | 20 | 1.850538 | 1.850712 | 23 |
| 16 | 59 | 6 | 21 | 1.941084 | 1.941582 | 24 |
| 17 | 64 | 6 | 27 | 1.753317 | 1.753331 | 22 |
| 18 | 39 | 8 | 10 | 2.069866 | 2.070322 | 27 |
| 19 | 66 | 8 | 12 | 1.793813 | 1.793895 | 23 |
| 20 | 41 | 8 | 14 | 2.417251 | 2.419865 | 28 |
| 21 | 42 | 8 | 18 | 1.805638 | 1.805665 | 23 |
| 22 | 65 | 8 | 26 | 1.950792 | 1.950866 | 24 |
| 23 | 33 | 9 | 10 | 1.872897 | 1.873357 | 27 |
| 24 | 35 | 9 | 14 | 2.264763 | 2.267126 | 30 |
| 25 | 31 | 9 | 19 | 1.748269 | 1.748368 | 26 |
| 26 | 36 | 9 | 23 | 1.965757 | 1.966324 | 27 |
| 27 | 57 | 11 | 13 | 2.330703 | 2.333523 | 27 |
| 28 | 60 | 11 | 20 | 2.079846 | 2.080115 | 25 |
| 29 | 61 | 11 | 25 | 1.796165 | 1.796251 | 23 |
| 30 | 62 | 11 | 29 | 1.802724 | 1.802737 | 23 |
| 31 | 68 | 13 | 17 | 1.674590 | 1.674647 | 21 |
| 32 | 44 | 14 | 17 | 1.722915 | 1.722983 | 24 |
| 33 | 49 | 15 | 17 | 1.746492 | 1.746591 | 25 |
| 34 | 45 | 16 | 17 | 1.781908 | 1.782458 | 26 |
| 35 | 40 | 16 | 23 | 2.981818 | 3.247806 | 37 |
| 36 | 73 | 16 | 30 | 0.985576 | 0.985854 | 19 |
| Factor | |
|---|---|
| Cpu | 52589.82 |
| System | 313.03 |
| Elapsed | 53215.54 |