GENERAL INFO
| Title: | /PMoW P00Mo01W05O21-2H-iso-18 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115076 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2MoO21W5 |
| 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: | -4 |
| 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 | 0.35 |
| System | 0.02 |
| Elapsed | 0.40 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.71 |
| System | 0.07 |
| Elapsed | 0.81 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.32 |
| System | 0.05 |
| Elapsed | 1.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.45 |
| System | 0.03 |
| Elapsed | 0.51 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -188.0249 | eV |
| Kinetic Energy | 227.0226 | eV |
| Coulomb (Steric+OrbInt) Energy | -55.3981 | eV |
| XC Energy | -211.7298 | eV |
| Solvation | -21.7476 | eV |
| Total Bonding Energy | -249.8777 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000036215 |
| Orthogonalized Fragments: | 0.00023568938521 |
| SCF: | 0.00020210079648 |
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 |
|---|---|---|---|
| -4.04988124 | -8.86468756 | -1.19258754 | 9.81868060 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -55.52484899 | 4.53541392 | 2.55542507 | -57.63624160 | 15.91780094 | 113.16109060 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.363637 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.488 | 39.366 | 129.293 | 216.147 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 73.690 | 75.468 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 108.908 | 114.869 | |
| G (kJ.mol-1 // kcal.mol-1) | -24060.9 // -5750.7 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | 4.195528 | -2.133970 | 1.279225 |
| O | -2.985018 | -0.017771 | 0.493808 |
| O | -0.109871 | 4.697222 | 1.093750 |
| O | -0.137459 | -5.033034 | 0.969878 |
| O | 2.822931 | -2.247314 | -1.476351 |
| O | -4.120311 | 2.456596 | 0.900982 |
| O | 1.540579 | 2.527394 | 0.531355 |
| O | 0.480936 | 3.926030 | -1.631084 |
| O | -1.965939 | -3.459020 | -0.567965 |
| O | 1.470421 | -2.666999 | 0.763622 |
| O | 3.840286 | -0.047666 | -0.658938 |
| O | -3.719386 | -2.464199 | 1.744612 |
| O | 4.325162 | 2.125613 | 1.311567 |
| O | 3.556160 | 2.556510 | -1.338136 |
| O | -2.052064 | 3.624101 | -0.602569 |
| O | 0.631976 | -3.824474 | -1.512106 |
| O | -3.924733 | -1.996053 | -1.142650 |
| O | -3.526000 | 1.517877 | -1.773508 |
| O | -0.981525 | -1.936068 | 1.031548 |
| O | 2.148359 | 0.004722 | 1.131065 |
| O | -0.966815 | 1.622040 | 0.304624 |
| W | -0.105146 | 3.373190 | -0.066836 |
| W | -0.166728 | -3.542232 | 0.054072 |
| W | 3.169306 | 1.616777 | 0.097992 |
| W | 2.882884 | -1.487985 | 0.323563 |
| W | -2.846174 | 1.938886 | -0.203791 |
| Mo | -2.773621 | -1.829561 | 0.437383 |
| H | 2.077642 | -2.913957 | -1.570443 |
| H | -3.582179 | -2.737654 | -1.685369 |
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 | 4.195528 | -2.133970 | 1.279225 | 0.3192864E+03 |
| 2 | -2.985018 | -0.017771 | 0.493808 | 0.3190185E+03 |
| 3 | -0.109871 | 4.697222 | 1.093750 | 0.3192465E+03 |
| 4 | -0.137459 | -5.033034 | 0.969878 | 0.3192785E+03 |
| 5 | 2.822931 | -2.247314 | -1.476351 | 0.3187516E+03 |
| 6 | -4.120311 | 2.456596 | 0.900982 | 0.3192423E+03 |
| 7 | 1.540579 | 2.527394 | 0.531355 | 0.3188047E+03 |
| 8 | 0.480936 | 3.926030 | -1.631084 | 0.3192610E+03 |
| 9 | -1.965939 | -3.459020 | -0.567965 | 0.3190446E+03 |
| 10 | 1.470421 | -2.666999 | 0.763622 | 0.3188972E+03 |
| 11 | 3.840286 | -0.047666 | -0.658938 | 0.3189894E+03 |
| 12 | -3.719386 | -2.464199 | 1.744612 | 0.3194277E+03 |
| 13 | 4.325162 | 2.125613 | 1.311567 | 0.3192635E+03 |
| 14 | 3.556160 | 2.556510 | -1.338136 | 0.3192584E+03 |
| 15 | -2.052064 | 3.624101 | -0.602569 | 0.3189836E+03 |
| 16 | 0.631976 | -3.824474 | -1.512106 | 0.3192081E+03 |
| 17 | -3.924733 | -1.996053 | -1.142650 | 0.3188357E+03 |
| 18 | -3.526000 | 1.517877 | -1.773508 | 0.3192582E+03 |
| 19 | -0.981525 | -1.936068 | 1.031548 | 0.3191312E+03 |
| 20 | 2.148359 | 0.004722 | 1.131065 | 0.3191022E+03 |
| 21 | -0.966815 | 1.622040 | 0.304624 | 0.3190403E+03 |
| 22 | -0.105146 | 3.373190 | -0.066836 | 0.4361415E+07 |
| 23 | -0.166728 | -3.542232 | 0.054072 | 0.4361416E+07 |
| 24 | 3.169306 | 1.616777 | 0.097992 | 0.4361416E+07 |
| 25 | 2.882884 | -1.487985 | 0.323563 | 0.4361416E+07 |
| 26 | -2.846174 | 1.938886 | -0.203791 | 0.4361415E+07 |
| 27 | -2.773621 | -1.829561 | 0.437383 | 0.1240650E+06 |
| 28 | 2.077642 | -2.913957 | -1.570443 | 0.4379209E+00 |
| 29 | -3.582179 | -2.737654 | -1.685369 | 0.4662733E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 30 | -1.849293 | 1.773682 | 0.065411 | 0.1375127E+00 | 0.4967878E+00 | 0.9064285E+00 | 0.5081754E+01 | 0.8754501E-01 | 0.1879877E+00 | -0.2517785E+00 | -0.6379075E-01 |
| 33 | 2.632469 | 0.768050 | 0.631433 | 0.8281026E-01 | 0.3192879E+00 | 0.3049912E+00 | 0.3395504E+01 | 0.4237390E-01 | 0.9838729E-01 | -0.1169526E+00 | -0.1856532E-01 |
| 34 | -3.658842 | -2.569731 | -1.561229 | 0.3355436E+00 | -0.1715444E+01 | 0.6332719E+01 | -0.6508562E+01 | 0.8656156E-02 | 0.1793040E+00 | -0.7874689E+00 | -0.6081649E+00 |
| 35 | -1.126298 | -3.486142 | -0.270076 | 0.1615434E+00 | 0.5887790E+00 | 0.1331932E+01 | 0.5608017E+01 | 0.8392695E-01 | 0.2357083E+00 | -0.3242218E+00 | -0.8851353E-01 |
| 37 | -1.822194 | -1.900845 | 0.740108 | 0.1577313E+00 | 0.5510728E+00 | 0.1210074E+01 | 0.5757939E+01 | 0.8150392E-01 | 0.2240556E+00 | -0.3103431E+00 | -0.8628743E-01 |
| 38 | -0.150972 | -4.349913 | 0.549551 | 0.2366202E+00 | 0.8426808E+00 | 0.2942804E+01 | 0.7402355E+01 | 0.1488369E-01 | 0.4003561E+00 | -0.5900419E+00 | -0.1896859E+00 |
| 39 | -0.595159 | -2.693598 | 0.565016 | 0.1122398E+00 | 0.4208032E+00 | 0.5993416E+00 | 0.4276734E+01 | 0.8508707E-01 | 0.1451198E+00 | -0.1850389E+00 | -0.3991904E-01 |
| 40 | 1.585770 | -3.204195 | -1.531115 | 0.4409773E-01 | 0.1239724E+00 | 0.8075264E-01 | 0.3059486E+01 | 0.1446849E-01 | 0.3646590E-01 | -0.4193869E-01 | -0.5472794E-02 |
| 42 | 0.697295 | -3.067512 | 0.421896 | 0.1249156E+00 | 0.5143999E+00 | 0.8494132E+00 | 0.4181576E+01 | 0.2908247E-01 | 0.1753584E+00 | -0.2221168E+00 | -0.4675843E-01 |
| 43 | 2.295528 | 2.096597 | 0.316770 | 0.1483696E+00 | 0.6148525E+00 | 0.1235831E+01 | 0.4660337E+01 | 0.1757585E-01 | 0.2218679E+00 | -0.2900227E+00 | -0.6815478E-01 |
| 44 | 3.796290 | 1.893170 | 0.753920 | 0.2354745E+00 | 0.8341871E+00 | 0.2903311E+01 | 0.7417478E+01 | 0.7080904E-02 | 0.3968464E+00 | -0.5851460E+00 | -0.1882996E+00 |
| 45 | 0.769976 | 2.916753 | 0.239277 | 0.1365337E+00 | 0.5860971E+00 | 0.1071754E+01 | 0.4256409E+01 | 0.8757380E-02 | 0.2016274E+00 | -0.2567305E+00 | -0.5510311E-01 |
| 46 | 3.594388 | -1.837384 | 0.841123 | 0.2383611E+00 | 0.8450054E+00 | 0.2976800E+01 | 0.7472730E+01 | 0.1199463E-01 | 0.4039383E+00 | -0.5966252E+00 | -0.1926869E+00 |
| 47 | 3.382525 | -0.723987 | -0.198619 | 0.1308951E+00 | 0.4866854E+00 | 0.8498813E+00 | 0.4777899E+01 | 0.6401542E-01 | 0.1780031E+00 | -0.2343349E+00 | -0.5633178E-01 |
| 48 | -2.878418 | -0.865398 | 0.451490 | 0.1741891E+00 | 0.7462920E+00 | 0.1768433E+01 | 0.5016562E+01 | 0.3913184E-01 | 0.2803745E+00 | -0.3741760E+00 | -0.9380149E-01 |
| 49 | -2.414098 | 2.832477 | -0.411902 | 0.1601717E+00 | 0.5959826E+00 | 0.1325877E+01 | 0.5462051E+01 | 0.8830602E-01 | 0.2349674E+00 | -0.3209392E+00 | -0.8597177E-01 |
| 50 | 0.266716 | -3.689324 | -0.790397 | 0.2185105E+00 | 0.8121398E+00 | 0.2574264E+01 | 0.6726197E+01 | 0.1478519E-01 | 0.3629655E+00 | -0.5228960E+00 | -0.1599305E+00 |
| 51 | -2.911573 | 0.906354 | 0.156043 | 0.9655287E-01 | 0.4094236E+00 | 0.5019605E+00 | 0.3420180E+01 | 0.3244109E-01 | 0.1265832E+00 | -0.1508105E+00 | -0.2422730E-01 |
| 52 | -3.212650 | 1.710393 | -1.052754 | 0.2294387E+00 | 0.8392618E+00 | 0.2809072E+01 | 0.7060361E+01 | 0.2687914E-01 | 0.3867724E+00 | -0.5637294E+00 | -0.1769570E+00 |
| 53 | 2.245963 | -2.764009 | -1.545885 | 0.3114855E+00 | -0.1534145E+01 | 0.5299048E+01 | -0.6428993E+01 | 0.5814757E-02 | 0.1552678E+00 | -0.6940720E+00 | -0.5388042E+00 |
| 54 | -0.108915 | 4.089059 | 0.561043 | 0.2300468E+00 | 0.8362999E+00 | 0.2814371E+01 | 0.7116689E+01 | 0.2425589E-01 | 0.3873703E+00 | -0.5656655E+00 | -0.1782953E+00 |
| 55 | -3.361315 | -1.937107 | -0.403370 | 0.1323990E+00 | 0.4695801E+00 | 0.8371091E+00 | 0.5047134E+01 | 0.1361673E+00 | 0.1770148E+00 | -0.2366345E+00 | -0.5961973E-01 |
| 56 | -3.280087 | -2.170075 | 1.137384 | 0.2303814E+00 | 0.7932591E+00 | 0.2714716E+01 | 0.7521028E+01 | 0.4910752E-03 | 0.3807983E+00 | -0.5632819E+00 | -0.1824836E+00 |
| 57 | 0.210023 | 3.671284 | -0.914046 | 0.2307455E+00 | 0.8442578E+00 | 0.2851890E+01 | 0.7085332E+01 | 0.2734769E-01 | 0.3899532E+00 | -0.5688420E+00 | -0.1788888E+00 |
| 58 | -3.534073 | 2.217947 | 0.394799 | 0.2280849E+00 | 0.8340754E+00 | 0.2772167E+01 | 0.7034536E+01 | 0.2554234E-01 | 0.3834848E+00 | -0.5584507E+00 | -0.1749659E+00 |
| 59 | -0.569326 | 2.449209 | 0.126381 | 0.1326161E+00 | 0.4792499E+00 | 0.8324228E+00 | 0.4958821E+01 | 0.8104889E-01 | 0.1788964E+00 | -0.2379804E+00 | -0.5908396E-01 |
| 60 | -1.133356 | 3.491831 | -0.344965 | 0.1154140E+00 | 0.4382758E+00 | 0.6474438E+00 | 0.4301600E+01 | 0.6362703E-01 | 0.1515996E+00 | -0.1936302E+00 | -0.4203064E-01 |
| 61 | 2.832342 | -1.899538 | -0.626274 | 0.1431876E+00 | 0.5148900E+00 | 0.1010572E+01 | 0.5244948E+01 | 0.1397333E+00 | 0.1983388E+00 | -0.2679551E+00 | -0.6961630E-01 |
| 62 | 2.120501 | -2.114597 | 0.541192 | 0.1575054E+00 | 0.6754557E+00 | 0.1452634E+01 | 0.4686431E+01 | 0.2561261E-01 | 0.2444708E+00 | -0.3200776E+00 | -0.7560687E-01 |
| 63 | 2.492637 | -0.683441 | 0.751285 | 0.1860954E+00 | 0.6713443E+00 | 0.1787822E+01 | 0.6226258E+01 | 0.6492098E-01 | 0.2860559E+00 | -0.4042756E+00 | -0.1182198E+00 |
| 64 | -2.345737 | -2.674478 | -0.092876 | 0.1004245E+00 | 0.3573674E+00 | 0.4403418E+00 | 0.4183734E+01 | 0.6064299E-01 | 0.1218583E+00 | -0.1543748E+00 | -0.3251648E-01 |
| 65 | 3.515306 | 0.725156 | -0.295878 | 0.1443020E+00 | 0.5292695E+00 | 0.1034393E+01 | 0.5168805E+01 | 0.8137954E-01 | 0.2021987E+00 | -0.2720800E+00 | -0.6988133E-01 |
| 66 | 3.376812 | 2.121820 | -0.680011 | 0.2298223E+00 | 0.8775762E+00 | 0.2927976E+01 | 0.6770933E+01 | 0.2315379E-01 | 0.3938464E+00 | -0.5682988E+00 | -0.1744524E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 31 | -1.422161 | 2.676852 | -0.141810 | 0.4745914E-01 | 0.1696840E+00 | 0.3678629E-01 | 0.2526420E+01 | -0.2622940E+01 | 0.4614287E-01 | -0.4986474E-01 | -0.3721874E-02 |
| 32 | 2.990611 | 0.200115 | 0.239354 | 0.4447445E-01 | 0.1618531E+00 | 0.2971011E-01 | 0.2376894E+01 | -0.2069729E+01 | 0.4300500E-01 | -0.4554673E-01 | -0.2541730E-02 |
| 36 | -1.523228 | -2.669923 | 0.233385 | 0.4644943E-01 | 0.1780929E+00 | 0.4225713E-01 | 0.2322384E+01 | -0.3179300E+01 | 0.4691548E-01 | -0.4930774E-01 | -0.2392261E-02 |
| 41 | 1.591831 | -2.906412 | -0.688515 | 0.1451366E-01 | 0.6632712E-01 | 0.3401813E-02 | 0.8971881E+00 | -0.1411320E+01 | 0.1353402E-01 | -0.1048625E-01 | 0.3047764E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 46 | 1 | 10 | 1.747460 | 1.747463 | 20 |
| 2 | 54 | 2 | 5 | 1.760695 | 1.760717 | 23 |
| 3 | 45 | 2 | 13 | 1.944638 | 1.944917 | 23 |
| 4 | 57 | 2 | 14 | 1.759544 | 1.759563 | 21 |
| 5 | 60 | 2 | 21 | 2.034811 | 2.035101 | 24 |
| 6 | 59 | 2 | 27 | 1.986701 | 1.986895 | 23 |
| 7 | 48 | 3 | 6 | 1.824953 | 1.825394 | 23 |
| 8 | 51 | 3 | 12 | 2.081930 | 2.082139 | 25 |
| 9 | 38 | 4 | 7 | 1.749871 | 1.749892 | 21 |
| 10 | 35 | 4 | 15 | 1.905522 | 1.905788 | 23 |
| 11 | 42 | 4 | 16 | 1.987398 | 1.987729 | 23 |
| 12 | 50 | 4 | 22 | 1.780591 | 1.780649 | 22 |
| 13 | 39 | 4 | 25 | 2.049175 | 2.049282 | 24 |
| 14 | 64 | 6 | 15 | 2.078031 | 2.078328 | 25 |
| 15 | 56 | 6 | 18 | 1.733807 | 1.733812 | 21 |
| 16 | 55 | 6 | 23 | 1.961959 | 1.963186 | 23 |
| 17 | 37 | 6 | 25 | 1.891027 | 1.891602 | 23 |
| 18 | 43 | 8 | 13 | 1.915667 | 1.915963 | 23 |
| 19 | 65 | 8 | 17 | 1.947698 | 1.948031 | 23 |
| 20 | 44 | 8 | 19 | 1.751479 | 1.751544 | 23 |
| 21 | 66 | 8 | 20 | 1.759323 | 1.759361 | 22 |
| 22 | 33 | 8 | 26 | 2.169860 | 2.170188 | 25 |
| 23 | 61 | 9 | 10 | 1.954448 | 1.955138 | 23 |
| 24 | 53 | 9 | 28 | 1.004351 | 1.004473 | 17 |
| 25 | 62 | 10 | 16 | 1.891766 | 1.892267 | 23 |
| 26 | 47 | 10 | 17 | 1.989081 | 1.989284 | 23 |
| 27 | 63 | 10 | 26 | 1.849260 | 1.849368 | 22 |
| 28 | 58 | 11 | 12 | 1.764078 | 1.764091 | 23 |
| 29 | 49 | 12 | 21 | 1.905147 | 1.905317 | 23 |
| 30 | 52 | 12 | 24 | 1.761654 | 1.761676 | 22 |
| 31 | 30 | 12 | 27 | 1.972529 | 1.972604 | 23 |
| 32 | 40 | 22 | 28 | 1.709502 | 1.713167 | 22 |
| 33 | 34 | 23 | 29 | 0.980745 | 0.980825 | 18 |
Timing
| Factor | |
|---|---|
| Cpu | 7758.03 |
| System | 229.83 |
| Elapsed | 8213.78 |
Report data
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