| Title: | /PMoW P00Mo00W06O21-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115218 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HO21W6 |
| 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 | 0.34 |
| System | 0.03 |
| Elapsed | 0.42 |
| Factor | |
|---|---|
| Cpu | 1.35 |
| System | 0.03 |
| Elapsed | 1.51 |
| Factor | |
|---|---|
| Cpu | 0.44 |
| System | 0.03 |
| Elapsed | 0.52 |
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -193.0534 | eV |
| Kinetic Energy | 227.5029 | eV |
| Coulomb (Steric+OrbInt) Energy | -29.6773 | eV |
| XC Energy | -221.6751 | eV |
| Solvation | -34.7929 | eV |
| Total Bonding Energy | -251.6959 | eV |
| Sum-of-Fragments: | 0.00000000033945 |
| Orthogonalized Fragments: | 0.00024827234704 |
| SCF: | 0.00021763792389 |
| X | Y | Z | Total |
|---|---|---|---|
| 1.54873148 | -0.75485510 | -2.36957824 | 2.92972293 |
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 15.88335638 | -17.41276312 | -4.89979831 | -95.04684051 | 4.43888581 | 79.16348412 |
| Zero-point | 2.112732 | eV |
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.670 | 38.818 | 119.894 | 206.382 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 67.110 | 68.888 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 106.631 | 112.593 | |
| G (kJ.mol-1 // kcal.mol-1) | -24251.7 // -5796.3 |
| Atom | x | y | z |
|---|---|---|---|
| O | 3.565770 | -1.597750 | 0.215616 |
| O | -1.720921 | 0.129963 | -1.267253 |
| O | 0.542694 | 3.555048 | 2.751544 |
| O | -1.084833 | -3.627757 | 2.470577 |
| O | 1.358387 | -2.965645 | -0.797247 |
| O | -3.163366 | 0.861365 | 0.995999 |
| O | 1.902415 | 3.192461 | 0.280208 |
| O | 0.051007 | 5.293297 | 0.526120 |
| O | -1.378566 | -3.659516 | -0.363966 |
| O | 1.404867 | -2.457219 | 1.805809 |
| O | 1.522105 | -0.194677 | -1.286637 |
| O | -3.463576 | -1.958086 | -0.777302 |
| O | 3.696363 | 1.568001 | -0.928054 |
| O | 1.607498 | 2.371280 | -2.531851 |
| O | -1.715066 | 3.164431 | 1.081945 |
| O | 0.701575 | -5.135793 | 0.942135 |
| O | -1.412232 | -2.192891 | -2.772362 |
| O | -3.120582 | 2.561629 | -1.308366 |
| O | -0.378164 | -1.506386 | 0.344788 |
| O | 1.880999 | 0.366895 | 1.240438 |
| O | -0.111677 | 1.959418 | -0.217240 |
| W | 0.160552 | 3.605279 | 1.030003 |
| W | -0.064996 | -3.540259 | 1.031968 |
| W | -1.733124 | -1.819386 | -1.082157 |
| W | 1.937262 | 1.657250 | -0.963979 |
| W | 1.859374 | -1.210878 | 0.381917 |
| W | -2.120507 | 1.653144 | -0.180186 |
| H | 2.129742 | -3.565017 | -0.762369 |
| Type CP | Number |
|---|---|
| 3,-3 | 28 |
| 3,-1 | 35 |
| 3,+1 | 9 |
| 3,+3 | 1 |
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 3.565770 | -1.597750 | 0.215616 | 0.3192480E+03 |
| 2 | -1.720921 | 0.129963 | -1.267253 | 0.3188546E+03 |
| 3 | 0.542694 | 3.555048 | 2.751544 | 0.3192143E+03 |
| 4 | -1.084833 | -3.627757 | 2.470577 | 0.3192060E+03 |
| 5 | 1.358387 | -2.965645 | -0.797247 | 0.3187779E+03 |
| 6 | -3.163366 | 0.861365 | 0.995999 | 0.3192514E+03 |
| 7 | 1.902415 | 3.192461 | 0.280208 | 0.3189331E+03 |
| 8 | 0.051007 | 5.293297 | 0.526120 | 0.3192153E+03 |
| 9 | -1.378566 | -3.659516 | -0.363966 | 0.3189460E+03 |
| 10 | 1.404867 | -2.457219 | 1.805809 | 0.3189675E+03 |
| 11 | 1.522105 | -0.194677 | -1.286637 | 0.3189861E+03 |
| 12 | -3.463576 | -1.958086 | -0.777302 | 0.3192350E+03 |
| 13 | 3.696363 | 1.568001 | -0.928054 | 0.3192371E+03 |
| 14 | 1.607498 | 2.371280 | -2.531851 | 0.3192415E+03 |
| 15 | -1.715066 | 3.164431 | 1.081945 | 0.3189479E+03 |
| 16 | 0.701575 | -5.135793 | 0.942135 | 0.3191987E+03 |
| 17 | -1.412232 | -2.192891 | -2.772362 | 0.3192298E+03 |
| 18 | -3.120582 | 2.561629 | -1.308366 | 0.3192348E+03 |
| 19 | -0.378164 | -1.506386 | 0.344788 | 0.3189142E+03 |
| 20 | 1.880999 | 0.366895 | 1.240438 | 0.3192067E+03 |
| 21 | -0.111677 | 1.959418 | -0.217240 | 0.3188391E+03 |
| 22 | 0.160552 | 3.605279 | 1.030003 | 0.4361416E+07 |
| 23 | -0.064996 | -3.540259 | 1.031968 | 0.4361415E+07 |
| 24 | -1.733124 | -1.819386 | -1.082157 | 0.4361416E+07 |
| 25 | 1.937262 | 1.657250 | -0.963979 | 0.4361416E+07 |
| 26 | 1.859374 | -1.210878 | 0.381917 | 0.4361415E+07 |
| 27 | -2.120507 | 1.653144 | -0.180186 | 0.4361416E+07 |
| 28 | 2.129742 | -3.565017 | -0.762369 | 0.4790626E+00 |
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 29 | -2.682394 | 1.225611 | 0.458247 | 0.2301846E+00 | 0.8481216E+00 | 0.2861063E+01 | 0.7024501E+01 | 0.2700012E-01 | 0.3895882E+00 | -0.5671460E+00 | -0.1775578E+00 |
| 30 | -1.535096 | -2.783710 | -0.692642 | 0.1234235E+00 | 0.4715234E+00 | 0.7613571E+00 | 0.4471360E+01 | 0.6207085E-01 | 0.1664352E+00 | -0.2149895E+00 | -0.4855434E-01 |
| 32 | -1.557991 | -2.021712 | -1.995651 | 0.2299660E+00 | 0.8388463E+00 | 0.2823234E+01 | 0.7090934E+01 | 0.2550334E-01 | 0.3876495E+00 | -0.5655875E+00 | -0.1779380E+00 |
| 33 | -0.760717 | -3.590720 | 0.285499 | 0.1537166E+00 | 0.5665457E+00 | 0.1208548E+01 | 0.5365118E+01 | 0.7104197E-01 | 0.2210736E+00 | -0.3005109E+00 | -0.7943721E-01 |
| 34 | 0.682112 | -3.244361 | 0.099039 | 0.5183792E-01 | 0.1859804E+00 | 0.9428852E-01 | 0.2670292E+01 | 0.7736283E-01 | 0.5168930E-01 | -0.5688351E-01 | -0.5194211E-02 |
| 35 | -0.614904 | -3.586828 | 1.808292 | 0.2261547E+00 | 0.8541200E+00 | 0.2797002E+01 | 0.6772834E+01 | 0.1316148E-01 | 0.3833872E+00 | -0.5532444E+00 | -0.1698572E+00 |
| 36 | -0.224693 | -2.481070 | 0.665799 | 0.8664817E-01 | 0.3139718E+00 | 0.3165782E+00 | 0.3723815E+01 | 0.4423428E-01 | 0.1010442E+00 | -0.1235954E+00 | -0.2255123E-01 |
| 38 | -0.104249 | -0.166376 | -1.165783 | 0.5497061E-02 | 0.2134366E-01 | 0.6142154E-03 | 0.5527922E+00 | 0.8202004E+01 | 0.4048885E-02 | -0.2761855E-02 | 0.1287029E-02 |
| 40 | 0.015976 | 2.743187 | 0.376756 | 0.1059347E+00 | 0.3795941E+00 | 0.5005881E+00 | 0.4305503E+01 | 0.1024610E+00 | 0.1313633E+00 | -0.1678281E+00 | -0.3646481E-01 |
| 43 | 0.367158 | 3.576691 | 1.960578 | 0.2276326E+00 | 0.8280706E+00 | 0.2752218E+01 | 0.7062145E+01 | 0.2077463E-01 | 0.3816765E+00 | -0.5563354E+00 | -0.1746589E+00 |
| 44 | 0.101004 | 4.517330 | 0.756477 | 0.2271454E+00 | 0.8264099E+00 | 0.2744038E+01 | 0.7051112E+01 | 0.2027577E-01 | 0.3805312E+00 | -0.5544599E+00 | -0.1739287E+00 |
| 46 | 1.678654 | -0.671019 | -0.499528 | 0.1311484E+00 | 0.4978052E+00 | 0.8701010E+00 | 0.4686251E+01 | 0.5109730E-01 | 0.1801692E+00 | -0.2358871E+00 | -0.5571790E-01 |
| 47 | 1.868259 | -0.361178 | 0.840784 | 0.2103310E+00 | 0.8140887E+00 | 0.2446814E+01 | 0.6296709E+01 | 0.2395200E-01 | 0.3492681E+00 | -0.4950140E+00 | -0.1457459E+00 |
| 49 | 1.605499 | -1.875986 | 1.130175 | 0.1450577E+00 | 0.5394682E+00 | 0.1061926E+01 | 0.5115430E+01 | 0.5134376E-01 | 0.2048952E+00 | -0.2749233E+00 | -0.7002815E-01 |
| 50 | 1.902408 | 2.464388 | -0.299276 | 0.1331643E+00 | 0.4999564E+00 | 0.8909241E+00 | 0.4786237E+01 | 0.6477933E-01 | 0.1830306E+00 | -0.2410722E+00 | -0.5804154E-01 |
| 51 | 0.862711 | 1.802658 | -0.577406 | 0.7500769E-01 | 0.3010592E+00 | 0.2602644E+00 | 0.3053544E+01 | 0.2233437E-01 | 0.8848060E-01 | -0.1016964E+00 | -0.1321580E-01 |
| 52 | -2.668751 | -1.894996 | -0.915578 | 0.2290461E+00 | 0.8310813E+00 | 0.2790326E+01 | 0.7109533E+01 | 0.2347516E-01 | 0.3847052E+00 | -0.5616401E+00 | -0.1769349E+00 |
| 54 | 0.694513 | -1.369421 | 0.343925 | 0.6738661E-01 | 0.2553894E+00 | 0.1867032E+00 | 0.3010923E+01 | 0.2624510E-01 | 0.7460481E-01 | -0.8536227E-01 | -0.1075746E-01 |
| 56 | 0.711138 | -2.958250 | 1.430904 | 0.1315763E+00 | 0.4872621E+00 | 0.8515811E+00 | 0.4813710E+01 | 0.3445549E-01 | 0.1789411E+00 | -0.2360667E+00 | -0.5712559E-01 |
| 57 | 1.759315 | 2.043653 | -1.811630 | 0.2333885E+00 | 0.8532573E+00 | 0.2924109E+01 | 0.7144944E+01 | 0.1364795E-01 | 0.3962293E+00 | -0.5791444E+00 | -0.1829150E+00 |
| 58 | 2.780232 | -1.422876 | 0.290513 | 0.2312658E+00 | 0.8717162E+00 | 0.2937667E+01 | 0.6887954E+01 | 0.1623224E-01 | 0.3954669E+00 | -0.5730048E+00 | -0.1775379E+00 |
| 59 | -2.661634 | 2.145003 | -0.789942 | 0.2303082E+00 | 0.8271178E+00 | 0.2797398E+01 | 0.7209329E+01 | 0.1843275E-01 | 0.3863098E+00 | -0.5658402E+00 | -0.1795304E+00 |
| 60 | -1.725650 | -0.783424 | -1.163097 | 0.1338153E+00 | 0.5548192E+00 | 0.9932418E+00 | 0.4348152E+01 | 0.1839146E-01 | 0.1929881E+00 | -0.2472715E+00 | -0.5428333E-01 |
| 61 | -0.833981 | 3.359811 | 1.045533 | 0.1512161E+00 | 0.5593975E+00 | 0.1166222E+01 | 0.5287165E+01 | 0.8168097E-01 | 0.2164674E+00 | -0.2930853E+00 | -0.7661799E-01 |
| 63 | 1.951340 | -3.424581 | -0.768171 | 0.3401644E+00 | -0.1659860E+01 | 0.6240663E+01 | -0.6881604E+01 | 0.2961284E-02 | 0.1992942E+00 | -0.8135534E+00 | -0.6142593E+00 |
| 64 | -1.007231 | -1.654997 | -0.336336 | 0.1302466E+00 | 0.4763889E+00 | 0.8115706E+00 | 0.4840931E+01 | 0.6633706E-01 | 0.1754884E+00 | -0.2318796E+00 | -0.5639117E-01 |
| 65 | 0.351174 | -4.399145 | 0.979952 | 0.2222585E+00 | 0.8478604E+00 | 0.2714764E+01 | 0.6628055E+01 | 0.2654798E-01 | 0.3754628E+00 | -0.5389605E+00 | -0.1634977E+00 |
| 66 | 1.610162 | -2.130575 | -0.232868 | 0.8565017E-01 | 0.3158872E+00 | 0.3239068E+00 | 0.3630458E+01 | 0.6989704E-01 | 0.1004319E+00 | -0.1218919E+00 | -0.2146004E-01 |
| 67 | 1.715567 | 0.669401 | -1.117357 | 0.1512431E+00 | 0.5716900E+00 | 0.1175874E+01 | 0.5175019E+01 | 0.4499262E-01 | 0.2185528E+00 | -0.2941830E+00 | -0.7563026E-01 |
| 68 | 1.912573 | 0.944616 | 0.144582 | 0.3421518E-01 | 0.1212185E+00 | 0.3262211E-01 | 0.2049946E+01 | 0.3296712E+00 | 0.3055689E-01 | -0.3080915E-01 | -0.2522661E-03 |
| 69 | 2.886845 | 1.610459 | -0.940977 | 0.2284936E+00 | 0.8707645E+00 | 0.2885764E+01 | 0.6758276E+01 | 0.1665208E-01 | 0.3903302E+00 | -0.5629692E+00 | -0.1726391E+00 |
| 70 | -1.060669 | 1.808884 | -0.201827 | 0.1156327E+00 | 0.4413411E+00 | 0.6503984E+00 | 0.4285223E+01 | 0.1001216E+00 | 0.1523587E+00 | -0.1943822E+00 | -0.4202345E-01 |
| 71 | -1.903189 | 0.834026 | -0.745620 | 0.1506060E+00 | 0.6190269E+00 | 0.1269385E+01 | 0.4745778E+01 | 0.1091112E-01 | 0.2255780E+00 | -0.2963993E+00 | -0.7082128E-01 |
| 72 | -1.888611 | 2.448948 | 0.482150 | 0.1228298E+00 | 0.4656867E+00 | 0.7490592E+00 | 0.4491166E+01 | 0.7288737E-01 | 0.1647593E+00 | -0.2130969E+00 | -0.4833762E-01 |
| 73 | 1.076989 | 3.371373 | 0.621257 | 0.1457157E+00 | 0.5438964E+00 | 0.1086032E+01 | 0.5112197E+01 | 0.6833633E-01 | 0.2065038E+00 | -0.2770335E+00 | -0.7052970E-01 |
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 31 | -0.815661 | -2.625989 | 0.049460 | 0.4212028E-01 | 0.1571065E+00 | 0.3236996E-01 | 0.2236512E+01 | -0.2915864E+01 | 0.4082485E-01 | -0.4237308E-01 | -0.1548230E-02 |
| 37 | -0.105791 | -0.202343 | -1.143369 | 0.5496708E-02 | 0.2143703E-01 | 0.5845307E-03 | 0.5503256E+00 | -0.9529328E+01 | 0.4064394E-02 | -0.2769531E-02 | 0.1294863E-02 |
| 39 | -0.945621 | 2.536325 | 0.400046 | 0.4535825E-01 | 0.1867421E+00 | 0.4750580E-01 | 0.2128783E+01 | -0.3984298E+01 | 0.4768757E-01 | -0.4868963E-01 | -0.1002053E-02 |
| 41 | 0.984944 | 2.441543 | -0.098164 | 0.4029590E-01 | 0.1649415E+00 | 0.3457453E-01 | 0.1978721E+01 | -0.2813048E+01 | 0.4108914E-01 | -0.4094290E-01 | 0.1462385E-03 |
| 42 | -0.069756 | 0.346543 | -1.052690 | 0.5042476E-02 | 0.2060403E-01 | 0.3801527E-03 | 0.4959075E+00 | -0.1595467E+01 | 0.3859743E-02 | -0.2568477E-02 | 0.1291266E-02 |
| 45 | 0.621546 | -2.007344 | 0.890071 | 0.3760458E-01 | 0.1412976E+00 | 0.2379684E-01 | 0.2058478E+01 | -0.2623247E+01 | 0.3566869E-01 | -0.3601298E-01 | -0.3442836E-03 |
| 48 | 1.845795 | 0.556209 | -0.074401 | 0.3092529E-01 | 0.1041086E+00 | 0.1173088E-01 | 0.2016738E+01 | -0.1929260E+01 | 0.2609977E-01 | -0.2617237E-01 | -0.7260697E-04 |
| 53 | 0.574630 | -2.384548 | 0.044434 | 0.2979896E-01 | 0.1112336E+00 | 0.1355850E-01 | 0.1774377E+01 | -0.2521615E+01 | 0.2676269E-01 | -0.2571699E-01 | 0.1045702E-02 |
| 62 | 1.109211 | -2.731276 | 0.490829 | 0.3253641E-01 | 0.1040138E+00 | 0.1125677E-01 | 0.2196874E+01 | -0.1890236E+01 | 0.2685667E-01 | -0.2770990E-01 | -0.8532313E-03 |
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 55 | 0.767490 | -2.384754 | 0.344051 | 0.2870577E-01 | 0.9324682E-01 | 0.3597340E-02 | 0.1988816E+01 | -0.3483533E+00 | 0.2326825E-01 | -0.2322480E-01 | 0.4345426E-04 |
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 58 | 1 | 10 | 1.757586 | 1.757614 | 21 |
| 2 | 43 | 2 | 5 | 1.764160 | 1.764165 | 23 |
| 3 | 73 | 2 | 13 | 1.940798 | 1.941398 | 25 |
| 4 | 44 | 2 | 14 | 1.765022 | 1.765027 | 23 |
| 5 | 61 | 2 | 21 | 1.927431 | 1.927812 | 23 |
| 6 | 40 | 2 | 27 | 2.082926 | 2.082941 | 25 |
| 7 | 60 | 3 | 6 | 1.958155 | 1.958569 | 23 |
| 8 | 71 | 3 | 12 | 1.913495 | 1.913877 | 23 |
| 9 | 38 | 3 | 17 | 3.259292 | 3.282194 | 35 |
| 10 | 35 | 4 | 7 | 1.765593 | 1.765606 | 23 |
| 11 | 34 | 4 | 9 | 2.387934 | 2.388487 | 27 |
| 12 | 33 | 4 | 15 | 1.920499 | 1.920772 | 23 |
| 13 | 56 | 4 | 16 | 1.983004 | 1.983338 | 23 |
| 14 | 65 | 4 | 22 | 1.772408 | 1.772464 | 22 |
| 15 | 36 | 4 | 25 | 2.169546 | 2.169788 | 25 |
| 16 | 30 | 6 | 15 | 2.006886 | 2.006927 | 23 |
| 17 | 52 | 6 | 18 | 1.762566 | 1.762578 | 21 |
| 18 | 32 | 6 | 23 | 1.760474 | 1.760495 | 22 |
| 19 | 64 | 6 | 25 | 1.992500 | 1.992871 | 23 |
| 20 | 50 | 8 | 13 | 1.976383 | 1.976882 | 25 |
| 21 | 67 | 8 | 17 | 1.925122 | 1.925637 | 24 |
| 22 | 69 | 8 | 19 | 1.761730 | 1.761767 | 23 |
| 23 | 57 | 8 | 20 | 1.754083 | 1.754112 | 22 |
| 24 | 68 | 8 | 26 | 2.554923 | 2.558164 | 29 |
| 25 | 51 | 8 | 27 | 2.201607 | 2.202081 | 25 |
| 26 | 66 | 9 | 10 | 2.172699 | 2.173088 | 25 |
| 27 | 63 | 9 | 28 | 0.977473 | 0.977558 | 16 |
| 28 | 49 | 10 | 16 | 1.946128 | 1.946455 | 23 |
| 29 | 46 | 10 | 17 | 1.982545 | 1.982659 | 23 |
| 30 | 54 | 10 | 25 | 2.257273 | 2.257902 | 27 |
| 31 | 47 | 10 | 26 | 1.796356 | 1.796414 | 23 |
| 32 | 29 | 11 | 12 | 1.760080 | 1.760101 | 21 |
| 33 | 72 | 12 | 21 | 2.010310 | 2.010792 | 25 |
| 34 | 59 | 12 | 24 | 1.760195 | 1.760222 | 22 |
| 35 | 70 | 12 | 27 | 2.032382 | 2.032493 | 24 |
| Factor | |
|---|---|
| Cpu | 17309.28 |
| System | 500.57 |
| Elapsed | 18411.85 |