GENERAL INFO
| Title: | /Mo Mo06O20-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115560 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2Mo6O20 |
| 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: | -2 |
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
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -154.7677 | eV |
| Kinetic Energy | -71.3663 | eV |
| Coulomb (Steric+OrbInt) Energy | 164.1026 | eV |
| XC Energy | -153.0661 | eV |
| Solvation | -5.6688 | eV |
| Total Bonding Energy | -220.7663 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000021853 |
| Orthogonalized Fragments: | 0.00017947935053 |
| SCF: | 0.00007479168539 |
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 |
|---|---|---|---|
| -48.29212167 | -50.90869301 | -85.82567279 | 110.85968677 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 213.86563747 | -297.34887205 | -489.29679416 | 159.36677103 | -526.32112572 | -373.23240850 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.292725 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.298 | 37.503 | 120.161 | 203.962 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 72.038 | 73.815 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 106.070 | 112.032 | |
| G (kJ.mol-1 // kcal.mol-1) | -21243.8 // -5077.4 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | 3.884905 | 3.021350 | 6.453615 |
| Mo | 6.825920 | 4.012875 | 9.748580 |
| Mo | 3.963081 | 2.759946 | 9.892149 |
| Mo | 3.601734 | 6.435454 | 7.870629 |
| Mo | 7.381334 | 7.178039 | 9.265334 |
| Mo | 4.341569 | 8.028752 | 10.771162 |
| O | 5.694081 | 3.143868 | 8.577685 |
| O | 7.757872 | 5.286950 | 8.695219 |
| O | 3.411302 | 2.128448 | 8.064186 |
| O | 3.986326 | 4.899576 | 6.658999 |
| O | 1.843529 | 5.718600 | 8.228488 |
| O | 7.342618 | 7.878036 | 7.673086 |
| O | 4.357102 | 6.623918 | 11.835175 |
| O | 6.143606 | 8.375539 | 10.227167 |
| O | 6.868998 | 5.689542 | 10.964651 |
| O | 5.331111 | 2.395207 | 5.698518 |
| O | 3.808120 | 9.391459 | 11.720194 |
| O | 5.128764 | 6.197563 | 8.806792 |
| O | 3.100573 | 7.790058 | 9.399935 |
| O | 2.581388 | 2.689717 | 5.343029 |
| O | 8.045643 | 2.894567 | 10.250221 |
| O | 2.609511 | 3.861269 | 10.128518 |
| O | 5.308928 | 3.614626 | 10.990231 |
| O | 8.910734 | 7.668352 | 9.923698 |
| O | 3.680434 | 7.689440 | 6.680669 |
| O | 3.634469 | 1.310349 | 10.791989 |
| H | 5.984416 | 5.806089 | 11.405597 |
| H | 1.894371 | 5.076670 | 8.992701 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 28 |
| 3,-1 | 33 |
| 3,+1 | 7 |
| 3,+3 | 1 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 3.884905 | 3.021350 | 6.453615 | 0.1242826E+06 |
| 2 | 6.825920 | 4.012875 | 9.748580 | 0.1242822E+06 |
| 3 | 3.963081 | 2.759946 | 9.892149 | 0.1242820E+06 |
| 4 | 3.601734 | 6.435454 | 7.870629 | 0.1242820E+06 |
| 5 | 7.381334 | 7.178039 | 9.265334 | 0.1242819E+06 |
| 6 | 4.341569 | 8.028752 | 10.771162 | 0.1242827E+06 |
| 7 | 5.694081 | 3.143868 | 8.577685 | 0.3192827E+03 |
| 8 | 7.757872 | 5.286950 | 8.695219 | 0.3191997E+03 |
| 9 | 3.411302 | 2.128448 | 8.064186 | 0.3191025E+03 |
| 10 | 3.986326 | 4.899576 | 6.658999 | 0.3190225E+03 |
| 11 | 1.843529 | 5.718600 | 8.228488 | 0.3189104E+03 |
| 12 | 7.342618 | 7.878036 | 7.673086 | 0.3195324E+03 |
| 13 | 4.357102 | 6.623918 | 11.835175 | 0.3194333E+03 |
| 14 | 6.143606 | 8.375539 | 10.227167 | 0.3190705E+03 |
| 15 | 6.868998 | 5.689542 | 10.964651 | 0.3187729E+03 |
| 16 | 5.331111 | 2.395207 | 5.698518 | 0.3194816E+03 |
| 17 | 3.808120 | 9.391459 | 11.720194 | 0.3194807E+03 |
| 18 | 5.128764 | 6.197563 | 8.806792 | 0.3192735E+03 |
| 19 | 3.100573 | 7.790058 | 9.399935 | 0.3191573E+03 |
| 20 | 2.581388 | 2.689717 | 5.343029 | 0.3194843E+03 |
| 21 | 8.045643 | 2.894567 | 10.250221 | 0.3195478E+03 |
| 22 | 2.609511 | 3.861269 | 10.128518 | 0.3194220E+03 |
| 23 | 5.308928 | 3.614626 | 10.990231 | 0.3192043E+03 |
| 24 | 8.910734 | 7.668352 | 9.923698 | 0.3195256E+03 |
| 25 | 3.680434 | 7.689440 | 6.680669 | 0.3195718E+03 |
| 26 | 3.634469 | 1.310349 | 10.791989 | 0.3195282E+03 |
| 27 | 5.984416 | 5.806089 | 11.405597 | 0.4465927E+00 |
| 28 | 1.894371 | 5.076670 | 8.992701 | 0.4402096E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 29 | 2.184022 | 4.660326 | 9.363086 | 0.3348046E-01 | 0.1062897E+00 | 0.4733240E-01 | 0.2254799E+01 | 0.4018273E-01 | 0.2770086E-01 | -0.2882930E-01 | -0.1128436E-02 |
| 32 | 3.236908 | 3.352404 | 10.013871 | 0.2126592E+00 | 0.8208011E+00 | 0.2474417E+01 | 0.6360853E+01 | 0.3492363E-01 | 0.3543416E+00 | -0.5034830E+00 | -0.1491414E+00 |
| 33 | 3.787547 | 1.979301 | 10.375553 | 0.2261986E+00 | 0.8600486E+00 | 0.2800585E+01 | 0.6728319E+01 | 0.2818854E-01 | 0.3844531E+00 | -0.5538941E+00 | -0.1694410E+00 |
| 34 | 3.693016 | 2.439768 | 8.919824 | 0.1116221E+00 | 0.4607788E+00 | 0.6484261E+00 | 0.3869941E+01 | 0.2940118E-01 | 0.1510959E+00 | -0.1869971E+00 | -0.3590121E-01 |
| 35 | 4.661744 | 2.683730 | 6.047094 | 0.2210300E+00 | 0.8253011E+00 | 0.2622956E+01 | 0.6746616E+01 | 0.1480587E-02 | 0.3695497E+00 | -0.5327742E+00 | -0.1632245E+00 |
| 36 | 3.645576 | 2.557808 | 7.314626 | 0.1480453E+00 | 0.5953157E+00 | 0.1175825E+01 | 0.4795753E+01 | 0.4692435E-01 | 0.2181771E+00 | -0.2875252E+00 | -0.6934815E-01 |
| 38 | 5.294694 | 8.198099 | 10.476722 | 0.1416325E+00 | 0.5884216E+00 | 0.1100489E+01 | 0.4506743E+01 | 0.3565464E-01 | 0.2085646E+00 | -0.2700239E+00 | -0.6145924E-01 |
| 40 | 6.209703 | 6.679596 | 9.030967 | 0.3416106E-01 | 0.1411311E+00 | 0.4484092E-01 | 0.1756074E+01 | 0.2160382E-01 | 0.3384838E-01 | -0.3241398E-01 | 0.1434399E-02 |
| 42 | 6.821242 | 4.887232 | 10.388451 | 0.1022510E+00 | 0.3773268E+00 | 0.4879537E+00 | 0.4083267E+01 | 0.9969020E-01 | 0.1270847E+00 | -0.1598377E+00 | -0.3275302E-01 |
| 43 | 7.482199 | 3.410853 | 10.018474 | 0.2316011E+00 | 0.8595162E+00 | 0.2890403E+01 | 0.7002612E+01 | 0.9097573E-02 | 0.3940385E+00 | -0.5731979E+00 | -0.1791594E+00 |
| 44 | 8.202564 | 7.441243 | 9.618716 | 0.2265822E+00 | 0.8814494E+00 | 0.2859184E+01 | 0.6583528E+01 | 0.1637217E-01 | 0.3887019E+00 | -0.5570414E+00 | -0.1683395E+00 |
| 46 | 3.932970 | 4.015275 | 6.575327 | 0.1476658E+00 | 0.6295234E+00 | 0.1229710E+01 | 0.4515796E+01 | 0.1736314E-01 | 0.2233705E+00 | -0.2893602E+00 | -0.6598968E-01 |
| 48 | 7.082397 | 6.414874 | 10.138759 | 0.5613012E-01 | 0.2254955E+00 | 0.1352949E+00 | 0.2514598E+01 | 0.4994896E-01 | 0.6120886E-01 | -0.6604384E-01 | -0.4834977E-02 |
| 49 | 3.186282 | 2.842521 | 5.855785 | 0.2221135E+00 | 0.8382096E+00 | 0.2666911E+01 | 0.6697079E+01 | 0.1043068E-01 | 0.3735998E+00 | -0.5376472E+00 | -0.1640474E+00 |
| 50 | 6.214305 | 3.555282 | 9.130674 | 0.1746417E+00 | 0.6599557E+00 | 0.1611200E+01 | 0.5697418E+01 | 0.4541265E-01 | 0.2666611E+00 | -0.3683333E+00 | -0.1016722E+00 |
| 51 | 6.022505 | 3.814234 | 10.400283 | 0.1191550E+00 | 0.4583993E+00 | 0.7010270E+00 | 0.4337332E+01 | 0.6522728E-01 | 0.1592428E+00 | -0.2038858E+00 | -0.4464299E-01 |
| 52 | 3.690994 | 7.892902 | 10.036356 | 0.1641847E+00 | 0.6369014E+00 | 0.1425892E+01 | 0.5326338E+01 | 0.6099498E-01 | 0.2474982E+00 | -0.3357711E+00 | -0.8827288E-01 |
| 53 | 4.054893 | 8.759278 | 11.281909 | 0.2221031E+00 | 0.8403358E+00 | 0.2668911E+01 | 0.6679612E+01 | 0.8303029E-02 | 0.3739358E+00 | -0.5377877E+00 | -0.1638519E+00 |
| 54 | 6.711909 | 7.790020 | 9.775148 | 0.1226840E+00 | 0.5040618E+00 | 0.8011817E+00 | 0.4141038E+01 | 0.2251806E-01 | 0.1709828E+00 | -0.2159501E+00 | -0.4496732E-01 |
| 55 | 3.349051 | 7.131832 | 8.682535 | 0.9067686E-01 | 0.3632342E+00 | 0.3946347E+00 | 0.3472060E+01 | 0.2454862E-01 | 0.1130878E+00 | -0.1353671E+00 | -0.2227927E-01 |
| 56 | 3.644133 | 7.111086 | 7.230625 | 0.2310103E+00 | 0.8562228E+00 | 0.2871669E+01 | 0.6999685E+01 | 0.3560789E-01 | 0.3924242E+00 | -0.5707927E+00 | -0.1783685E+00 |
| 57 | 7.563971 | 6.178908 | 8.974034 | 0.1142810E+00 | 0.4473763E+00 | 0.6587691E+00 | 0.4145375E+01 | 0.4826271E-01 | 0.1518353E+00 | -0.1918266E+00 | -0.3999125E-01 |
| 59 | 4.350621 | 7.275319 | 11.342465 | 0.2129570E+00 | 0.8061917E+00 | 0.2446011E+01 | 0.6491244E+01 | 0.1234741E-01 | 0.3524147E+00 | -0.5032815E+00 | -0.1508668E+00 |
| 60 | 5.428038 | 6.131287 | 11.511113 | 0.2992035E-01 | 0.9683727E-01 | 0.3572921E-01 | 0.2052021E+01 | 0.6378138E-01 | 0.2441922E-01 | -0.2462911E-01 | -0.2098985E-03 |
| 61 | 4.864678 | 2.967712 | 9.209844 | 0.7176689E-01 | 0.2787039E+00 | 0.2209241E+00 | 0.3064387E+01 | 0.2198884E-01 | 0.8203635E-01 | -0.9439672E-01 | -0.1236037E-01 |
| 62 | 4.688552 | 3.212238 | 10.456150 | 0.1391535E+00 | 0.5303540E+00 | 0.9813833E+00 | 0.4855166E+01 | 0.8699418E-01 | 0.1956822E+00 | -0.2587759E+00 | -0.6309371E-01 |
| 63 | 6.180692 | 5.778879 | 11.305317 | 0.3214149E+00 | -0.1658904E+01 | 0.5871604E+01 | -0.6264724E+01 | 0.7588432E-02 | 0.1565400E+00 | -0.7278060E+00 | -0.5712660E+00 |
| 64 | 7.358185 | 7.551198 | 8.410220 | 0.2239890E+00 | 0.8999397E+00 | 0.2865460E+01 | 0.6325733E+01 | 0.2658789E-01 | 0.3871891E+00 | -0.5493932E+00 | -0.1622041E+00 |
| 65 | 2.681836 | 6.044928 | 8.078535 | 0.1411113E+00 | 0.5496407E+00 | 0.1041661E+01 | 0.4795172E+01 | 0.9882212E-01 | 0.2014243E+00 | -0.2654385E+00 | -0.6401417E-01 |
| 66 | 3.796248 | 5.615597 | 7.242303 | 0.1129978E+00 | 0.5072711E+00 | 0.7239921E+00 | 0.3587755E+01 | 0.1828370E-01 | 0.1603770E+00 | -0.1939363E+00 | -0.3355925E-01 |
| 67 | 7.312585 | 4.704529 | 9.203780 | 0.1513579E+00 | 0.6055047E+00 | 0.1238514E+01 | 0.4892197E+01 | 0.8076557E-01 | 0.2243445E+00 | -0.2973127E+00 | -0.7296829E-01 |
| 68 | 4.418600 | 6.312821 | 8.371092 | 0.1895600E+00 | 0.7342940E+00 | 0.1930049E+01 | 0.5870222E+01 | 0.3252555E-01 | 0.3019852E+00 | -0.4203969E+00 | -0.1184117E+00 |
| 69 | 1.886734 | 5.221402 | 8.822510 | 0.3164124E+00 | -0.1615165E+01 | 0.5588208E+01 | -0.6268335E+01 | 0.2262457E-02 | 0.1526557E+00 | -0.7091025E+00 | -0.5564469E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 30 | 3.329913 | 4.289959 | 8.400708 | 0.4003041E-02 | 0.1268943E-01 | 0.1068797E-03 | 0.5480511E+00 | -0.1215963E+01 | 0.2404674E-02 | -0.1636991E-02 | 0.7676836E-03 |
| 31 | 4.074068 | 4.759090 | 9.276890 | 0.3909673E-02 | 0.1194300E-01 | 0.1483692E-03 | 0.5598440E+00 | -0.2135721E+01 | 0.2269093E-02 | -0.1552435E-02 | 0.7166577E-03 |
| 37 | 5.805151 | 6.869003 | 10.868179 | 0.1015967E-01 | 0.3897424E-01 | 0.1200332E-02 | 0.8426265E+00 | -0.1437394E+01 | 0.7864071E-02 | -0.5984581E-02 | 0.1879490E-02 |
| 39 | 5.203532 | 7.273394 | 9.695155 | 0.1713568E-01 | 0.6068000E-01 | 0.4241564E-02 | 0.1293411E+01 | -0.2314596E+01 | 0.1338351E-01 | -0.1159701E-01 | 0.1786493E-02 |
| 41 | 5.280381 | 3.288546 | 9.751886 | 0.4073161E-01 | 0.1507158E+00 | 0.2508122E-01 | 0.2204654E+01 | -0.1991352E+01 | 0.3896414E-01 | -0.4024933E-01 | -0.1285190E-02 |
| 47 | 4.888538 | 4.590086 | 8.160878 | 0.5556036E-02 | 0.2149426E-01 | 0.3400196E-03 | 0.5587690E+00 | -0.1358256E+01 | 0.4082808E-02 | -0.2792049E-02 | 0.1290758E-02 |
| 58 | 7.227979 | 5.826483 | 9.761188 | 0.3423281E-01 | 0.1348712E+00 | 0.1914728E-01 | 0.1844017E+01 | -0.1885123E+01 | 0.3284122E-01 | -0.3196466E-01 | 0.8765659E-03 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 45 | 3.981172 | 4.511151 | 8.723713 | 0.3606661E-02 | 0.1066753E-01 | 0.6415144E-04 | 0.5479295E+00 | -0.2980026E+00 | 0.2021467E-02 | -0.1376049E-02 | 0.6454172E-03 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 36 | 1 | 9 | 1.901449 | 1.901875 | 23 |
| 2 | 46 | 1 | 10 | 1.892143 | 1.892461 | 23 |
| 3 | 35 | 1 | 16 | 1.747494 | 1.747545 | 21 |
| 4 | 49 | 1 | 20 | 1.744288 | 1.744372 | 22 |
| 5 | 50 | 2 | 7 | 1.845868 | 1.846130 | 22 |
| 6 | 67 | 2 | 8 | 1.897728 | 1.898412 | 23 |
| 7 | 42 | 2 | 15 | 2.071689 | 2.072637 | 25 |
| 8 | 43 | 2 | 21 | 1.729156 | 1.729168 | 21 |
| 9 | 51 | 2 | 23 | 2.000392 | 2.000733 | 23 |
| 10 | 61 | 3 | 7 | 2.207164 | 2.207538 | 25 |
| 11 | 34 | 3 | 9 | 2.011144 | 2.011600 | 23 |
| 12 | 32 | 3 | 22 | 1.760947 | 1.761015 | 21 |
| 13 | 62 | 3 | 23 | 1.935863 | 1.936484 | 25 |
| 14 | 33 | 3 | 26 | 1.737536 | 1.737556 | 22 |
| 15 | 66 | 4 | 10 | 1.993710 | 1.994097 | 23 |
| 16 | 65 | 4 | 11 | 1.932156 | 1.932933 | 23 |
| 17 | 68 | 4 | 18 | 1.806879 | 1.806978 | 23 |
| 18 | 55 | 4 | 19 | 2.103542 | 2.104052 | 25 |
| 19 | 56 | 4 | 25 | 1.730515 | 1.730540 | 23 |
| 20 | 57 | 5 | 8 | 2.010728 | 2.011213 | 23 |
| 21 | 64 | 5 | 12 | 1.739755 | 1.739784 | 21 |
| 22 | 54 | 5 | 14 | 1.972587 | 1.973492 | 23 |
| 23 | 48 | 5 | 15 | 2.316417 | 2.318027 | 27 |
| 24 | 40 | 5 | 18 | 2.499133 | 2.499417 | 29 |
| 25 | 44 | 5 | 24 | 1.735776 | 1.735804 | 21 |
| 26 | 59 | 6 | 13 | 1.762363 | 1.762413 | 21 |
| 27 | 38 | 6 | 14 | 1.914035 | 1.914408 | 25 |
| 28 | 53 | 6 | 17 | 1.744190 | 1.744253 | 23 |
| 29 | 52 | 6 | 19 | 1.864755 | 1.865082 | 23 |
| 30 | 69 | 11 | 28 | 0.999341 | 0.999509 | 20 |
| 31 | 60 | 13 | 27 | 1.871238 | 1.883794 | 27 |
| 32 | 63 | 15 | 27 | 0.995239 | 0.995346 | 17 |
| 33 | 29 | 22 | 28 | 1.810719 | 1.823058 | 26 |
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