GENERAL INFO
| Title: | /PMoW P00Mo04W02O21-1H-iso-249 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115015 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HMo4O21W2 |
| 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: | -5 |
| 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 | 0.34 |
| System | 0.03 |
| Elapsed | 0.40 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.73 |
| System | 0.04 |
| Elapsed | 0.81 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.34 |
| System | 0.03 |
| Elapsed | 1.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.46 |
| System | 0.02 |
| Elapsed | 0.51 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -164.1204 | eV |
| Kinetic Energy | 227.2770 | eV |
| Coulomb (Steric+OrbInt) Energy | -75.4138 | eV |
| XC Energy | -199.4821 | eV |
| Solvation | -33.5610 | eV |
| Total Bonding Energy | -245.3003 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000042982 |
| Orthogonalized Fragments: | 0.00022089947161 |
| SCF: | 0.00014261635298 |
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 |
|---|---|---|---|
| -0.45032845 | 0.01526310 | -0.34171994 | 0.56550967 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -54.83303638 | -23.54266573 | -9.26582997 | -77.36371702 | 14.12312208 | 132.19675340 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.062784 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.856 | 38.839 | 130.276 | 215.971 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 66.688 | 68.466 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 107.244 | 113.206 | |
| G (kJ.mol-1 // kcal.mol-1) | -23648.3 // -5652.1 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | 4.202259 | -2.029408 | 0.844091 |
| O | -2.729498 | -0.109302 | 0.615511 |
| O | 0.027778 | 4.863687 | 0.761504 |
| O | -0.028431 | -5.221729 | 1.192590 |
| O | 2.017989 | -1.654885 | -1.465364 |
| O | -3.820756 | 2.400154 | 1.095277 |
| O | 1.661141 | 2.658837 | 0.396554 |
| O | 0.527865 | 3.841728 | -1.893156 |
| O | -2.064044 | -3.901061 | -0.206640 |
| O | 1.547925 | -2.982981 | 0.804912 |
| O | 3.350012 | 0.291241 | -0.566482 |
| O | -3.981180 | -2.535635 | 1.381813 |
| O | 4.315370 | 2.159835 | 1.531460 |
| O | 4.117801 | 3.016247 | -1.182313 |
| O | -1.995638 | 3.529218 | -0.665854 |
| O | 0.451470 | -4.048455 | -1.462296 |
| O | -3.459049 | -1.882923 | -1.387890 |
| O | -3.444658 | 1.393919 | -1.615834 |
| O | -0.851028 | -2.010227 | 0.746888 |
| O | 2.032216 | -0.363501 | 1.700467 |
| O | -0.736187 | 1.652040 | 0.258449 |
| Mo | -0.116352 | 3.469122 | -0.302096 |
| Mo | -2.768353 | -2.012908 | 0.222815 |
| Mo | 3.358021 | 2.024995 | 0.057179 |
| Mo | 2.593830 | -1.451291 | 0.442324 |
| W | -0.200459 | -3.784497 | 0.175886 |
| W | -2.674007 | 1.704150 | -0.057884 |
| H | 1.518964 | -2.508170 | -1.561812 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 28 |
| 3,-1 | 31 |
| 3,+1 | 3 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 4.202259 | -2.029408 | 0.844091 | 0.3193471E+03 |
| 2 | -2.729498 | -0.109302 | 0.615511 | 0.3188900E+03 |
| 3 | 0.027778 | 4.863687 | 0.761504 | 0.3193458E+03 |
| 4 | -0.028431 | -5.221729 | 1.192590 | 0.3192195E+03 |
| 5 | 2.017989 | -1.654885 | -1.465364 | 0.3188104E+03 |
| 6 | -3.820756 | 2.400154 | 1.095277 | 0.3192198E+03 |
| 7 | 1.661141 | 2.658837 | 0.396554 | 0.3189708E+03 |
| 8 | 0.527865 | 3.841728 | -1.893156 | 0.3193568E+03 |
| 9 | -2.064044 | -3.901061 | -0.206640 | 0.3190204E+03 |
| 10 | 1.547925 | -2.982981 | 0.804912 | 0.3189531E+03 |
| 11 | 3.350012 | 0.291241 | -0.566482 | 0.3190564E+03 |
| 12 | -3.981180 | -2.535635 | 1.381813 | 0.3193454E+03 |
| 13 | 4.315370 | 2.159835 | 1.531460 | 0.3193071E+03 |
| 14 | 4.117801 | 3.016247 | -1.182313 | 0.3193142E+03 |
| 15 | -1.995638 | 3.529218 | -0.665854 | 0.3190420E+03 |
| 16 | 0.451470 | -4.048455 | -1.462296 | 0.3191999E+03 |
| 17 | -3.459049 | -1.882923 | -1.387890 | 0.3193707E+03 |
| 18 | -3.444658 | 1.393919 | -1.615834 | 0.3192411E+03 |
| 19 | -0.851028 | -2.010227 | 0.746888 | 0.3191010E+03 |
| 20 | 2.032216 | -0.363501 | 1.700467 | 0.3193822E+03 |
| 21 | -0.736187 | 1.652040 | 0.258449 | 0.3191053E+03 |
| 22 | -0.116352 | 3.469122 | -0.302096 | 0.1240649E+06 |
| 23 | -2.768353 | -2.012908 | 0.222815 | 0.1240649E+06 |
| 24 | 3.358021 | 2.024995 | 0.057179 | 0.1240653E+06 |
| 25 | 2.593830 | -1.451291 | 0.442324 | 0.1240648E+06 |
| 26 | -0.200459 | -3.784497 | 0.175886 | 0.4361416E+07 |
| 27 | -2.674007 | 1.704150 | -0.057884 | 0.4361415E+07 |
| 28 | 1.518964 | -2.508170 | -1.561812 | 0.4555579E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 29 | -2.696309 | 0.735568 | 0.289046 | 0.1408916E+00 | 0.5975933E+00 | 0.1130980E+01 | 0.4398954E+01 | 0.4049072E-02 | 0.2091316E+00 | -0.2688649E+00 | -0.5973329E-01 |
| 30 | -1.645529 | 1.685248 | 0.106291 | 0.1408481E+00 | 0.5025571E+00 | 0.9463910E+00 | 0.5228129E+01 | 0.8479554E-01 | 0.1932359E+00 | -0.2608325E+00 | -0.6759663E-01 |
| 31 | -2.307058 | 2.662205 | -0.374733 | 0.1141140E+00 | 0.4351741E+00 | 0.6363388E+00 | 0.4251235E+01 | 0.5986093E-01 | 0.1496135E+00 | -0.1904334E+00 | -0.4081996E-01 |
| 32 | -1.193771 | -3.836285 | -0.022945 | 0.1600954E+00 | 0.6010183E+00 | 0.1334816E+01 | 0.5411990E+01 | 0.8806521E-01 | 0.2356991E+00 | -0.3211436E+00 | -0.8544450E-01 |
| 33 | -3.416001 | -2.293537 | 0.842748 | 0.2169762E+00 | 0.7729336E+00 | 0.2439401E+01 | 0.6984864E+01 | 0.2456001E-01 | 0.3537737E+00 | -0.5143141E+00 | -0.1605404E+00 |
| 36 | -0.445755 | 2.515082 | -0.007545 | 0.1221830E+00 | 0.4240992E+00 | 0.6708981E+00 | 0.4888368E+01 | 0.8593159E-01 | 0.1570646E+00 | -0.2081044E+00 | -0.5103978E-01 |
| 37 | 2.981876 | -0.538080 | -0.076474 | 0.7985997E-01 | 0.3126081E+00 | 0.2968225E+00 | 0.3264586E+01 | 0.3326518E-01 | 0.9462370E-01 | -0.1110954E+00 | -0.1647166E-01 |
| 38 | 3.348632 | 1.100112 | -0.258700 | 0.1728728E+00 | 0.6508243E+00 | 0.1550801E+01 | 0.5680159E+01 | 0.4918195E-01 | 0.2625035E+00 | -0.3623008E+00 | -0.9979737E-01 |
| 39 | -3.089005 | 1.537743 | -0.901133 | 0.2271459E+00 | 0.8316461E+00 | 0.2756639E+01 | 0.7006743E+01 | 0.2336372E-01 | 0.3814048E+00 | -0.5548980E+00 | -0.1734933E+00 |
| 40 | -3.292659 | 2.081405 | 0.565466 | 0.2252247E+00 | 0.8212974E+00 | 0.2692720E+01 | 0.6995297E+01 | 0.2081783E-01 | 0.3762670E+00 | -0.5472097E+00 | -0.1709427E+00 |
| 42 | 2.456002 | 2.363395 | 0.224045 | 0.1674700E+00 | 0.6836399E+00 | 0.1546474E+01 | 0.5128783E+01 | 0.2993559E-01 | 0.2600333E+00 | -0.3491567E+00 | -0.8912337E-01 |
| 43 | -2.386214 | -2.995137 | -0.000717 | 0.1031961E+00 | 0.3837646E+00 | 0.4908452E+00 | 0.4076806E+01 | 0.6457729E-01 | 0.1291497E+00 | -0.1623582E+00 | -0.3320852E-01 |
| 44 | 3.454341 | -1.759073 | 0.656170 | 0.2175390E+00 | 0.7743078E+00 | 0.2453304E+01 | 0.7002634E+01 | 0.2408410E-01 | 0.3549761E+00 | -0.5163752E+00 | -0.1613991E+00 |
| 45 | -0.107665 | -4.559758 | 0.726867 | 0.2251722E+00 | 0.8257909E+00 | 0.2703628E+01 | 0.6954530E+01 | 0.2165589E-01 | 0.3769230E+00 | -0.5473982E+00 | -0.1704752E+00 |
| 46 | -0.548843 | -2.845909 | 0.479479 | 0.1373188E+00 | 0.4891693E+00 | 0.8961953E+00 | 0.5148774E+01 | 0.9486305E-01 | 0.1864708E+00 | -0.2506493E+00 | -0.6417848E-01 |
| 47 | 2.281178 | -1.572107 | -0.553114 | 0.1208605E+00 | 0.4257594E+00 | 0.6728096E+00 | 0.4781781E+01 | 0.1425547E+00 | 0.1557886E+00 | -0.2051373E+00 | -0.4934872E-01 |
| 48 | 2.292669 | -0.865925 | 1.111919 | 0.2181934E+00 | 0.7861605E+00 | 0.2493277E+01 | 0.6931671E+01 | 0.2616230E-01 | 0.3580854E+00 | -0.5196306E+00 | -0.1615452E+00 |
| 49 | -1.758689 | -2.021085 | 0.492938 | 0.1261166E+00 | 0.4361641E+00 | 0.7177832E+00 | 0.5010911E+01 | 0.7791425E-01 | 0.1637598E+00 | -0.2184787E+00 | -0.5471881E-01 |
| 50 | -1.109987 | 3.488167 | -0.488633 | 0.1475467E+00 | 0.5405269E+00 | 0.1083449E+01 | 0.5252248E+01 | 0.1001510E+00 | 0.2083787E+00 | -0.2816257E+00 | -0.7324698E-01 |
| 51 | 0.152103 | -3.925163 | -0.707849 | 0.2177730E+00 | 0.7909974E+00 | 0.2496302E+01 | 0.6867177E+01 | 0.1405270E-01 | 0.3581629E+00 | -0.5185764E+00 | -0.1604135E+00 |
| 52 | 0.718617 | -3.346471 | 0.502239 | 0.1143922E+00 | 0.4690037E+00 | 0.6942385E+00 | 0.3960629E+01 | 0.1689198E-01 | 0.1555652E+00 | -0.1938794E+00 | -0.3831426E-01 |
| 53 | 3.870581 | 2.097095 | 0.844246 | 0.2134133E+00 | 0.7632118E+00 | 0.2353490E+01 | 0.6881301E+01 | 0.2889267E-02 | 0.3460307E+00 | -0.5012584E+00 | -0.1552277E+00 |
| 54 | 1.131097 | -3.027313 | -1.489480 | 0.3107480E-01 | 0.9578224E-01 | 0.3587476E-01 | 0.2209745E+01 | 0.6212699E-01 | 0.2478264E-01 | -0.2561971E-01 | -0.8370764E-03 |
| 55 | 2.025424 | -2.254549 | 0.617069 | 0.1510568E+00 | 0.6075343E+00 | 0.1236939E+01 | 0.4859698E+01 | 0.3473414E-01 | 0.2242738E+00 | -0.2966640E+00 | -0.7239019E-01 |
| 56 | 0.228612 | 3.666212 | -1.153194 | 0.2173058E+00 | 0.7807056E+00 | 0.2465187E+01 | 0.6932844E+01 | 0.2746911E-01 | 0.3556389E+00 | -0.5161013E+00 | -0.1604625E+00 |
| 57 | 0.817952 | 3.042611 | 0.052674 | 0.9362850E-01 | 0.3908593E+00 | 0.4546764E+00 | 0.3403608E+01 | 0.2685627E-01 | 0.1205737E+00 | -0.1434326E+00 | -0.2285888E-01 |
| 58 | -0.039106 | 4.213071 | 0.268539 | 0.2155328E+00 | 0.7752205E+00 | 0.2423153E+01 | 0.6887215E+01 | 0.2689934E-01 | 0.3516663E+00 | -0.5095275E+00 | -0.1578612E+00 |
| 59 | 3.764757 | 2.555221 | -0.603881 | 0.2149329E+00 | 0.7704294E+00 | 0.2397118E+01 | 0.6897926E+01 | 0.5035649E-02 | 0.3498368E+00 | -0.5070662E+00 | -0.1572294E+00 |
| 60 | -3.134469 | -1.945281 | -0.640010 | 0.2167829E+00 | 0.7861056E+00 | 0.2474667E+01 | 0.6857628E+01 | 0.3232586E-01 | 0.3556351E+00 | -0.5147438E+00 | -0.1591087E+00 |
| 61 | -2.739807 | -1.006993 | 0.417199 | 0.1296259E+00 | 0.5508775E+00 | 0.9341374E+00 | 0.4153154E+01 | 0.6827140E-02 | 0.1871412E+00 | -0.2365630E+00 | -0.4942183E-01 |
| 62 | 1.633515 | -2.314158 | -1.536748 | 0.3250421E+00 | -0.1605019E+01 | 0.5721443E+01 | -0.6597293E+01 | 0.7482937E-02 | 0.1736960E+00 | -0.7486467E+00 | -0.5749507E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 34 | -1.588906 | -2.863094 | 0.244513 | 0.4559867E-01 | 0.1707952E+00 | 0.3494951E-01 | 0.2348143E+01 | -0.2306552E+01 | 0.4517634E-01 | -0.4765389E-01 | -0.2477550E-02 |
| 35 | 1.251191 | -2.870647 | -0.674979 | 0.1408314E-01 | 0.5753946E-01 | 0.2663445E-02 | 0.9835885E+00 | -0.1455525E+01 | 0.1194804E-01 | -0.9511217E-02 | 0.2436824E-02 |
| 41 | -1.388332 | 2.582830 | -0.195913 | 0.4630327E-01 | 0.1711809E+00 | 0.3888126E-01 | 0.2403499E+01 | -0.3051154E+01 | 0.4567319E-01 | -0.4855117E-01 | -0.2877973E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 44 | 1 | 10 | 1.755756 | 1.755812 | 23 |
| 2 | 58 | 2 | 5 | 1.759782 | 1.759836 | 25 |
| 3 | 57 | 2 | 13 | 2.074645 | 2.075071 | 25 |
| 4 | 56 | 2 | 14 | 1.756508 | 1.756549 | 21 |
| 5 | 50 | 2 | 21 | 1.915111 | 1.915431 | 23 |
| 6 | 36 | 2 | 27 | 2.000049 | 2.000167 | 23 |
| 7 | 61 | 3 | 6 | 1.944078 | 1.944440 | 23 |
| 8 | 29 | 3 | 12 | 1.935239 | 1.935518 | 23 |
| 9 | 45 | 4 | 7 | 1.768875 | 1.768885 | 22 |
| 10 | 32 | 4 | 15 | 1.906006 | 1.906208 | 23 |
| 11 | 52 | 4 | 16 | 2.023598 | 2.023978 | 25 |
| 12 | 51 | 4 | 22 | 1.782787 | 1.782806 | 22 |
| 13 | 46 | 4 | 25 | 1.974163 | 1.974248 | 23 |
| 14 | 43 | 6 | 15 | 2.060487 | 2.060912 | 25 |
| 15 | 33 | 6 | 18 | 1.757120 | 1.757153 | 22 |
| 16 | 60 | 6 | 23 | 1.757363 | 1.757439 | 21 |
| 17 | 49 | 6 | 25 | 1.987661 | 1.987953 | 23 |
| 18 | 42 | 8 | 13 | 1.842915 | 1.843212 | 22 |
| 19 | 38 | 8 | 17 | 1.842531 | 1.843001 | 22 |
| 20 | 53 | 8 | 19 | 1.763010 | 1.763043 | 25 |
| 21 | 59 | 8 | 20 | 1.759598 | 1.759635 | 21 |
| 22 | 47 | 9 | 10 | 2.003077 | 2.003607 | 23 |
| 23 | 62 | 9 | 28 | 0.993189 | 0.993328 | 19 |
| 24 | 55 | 10 | 16 | 1.889832 | 1.890607 | 23 |
| 25 | 37 | 10 | 17 | 2.150795 | 2.151126 | 25 |
| 26 | 48 | 10 | 26 | 1.755455 | 1.755590 | 23 |
| 27 | 40 | 11 | 12 | 1.768965 | 1.768977 | 23 |
| 28 | 31 | 12 | 21 | 2.039775 | 2.039972 | 24 |
| 29 | 39 | 12 | 24 | 1.765604 | 1.765625 | 22 |
| 30 | 30 | 12 | 27 | 1.964161 | 1.964339 | 23 |
| 31 | 54 | 22 | 28 | 1.876678 | 1.882006 | 26 |
Timing
| Factor | |
|---|---|
| Cpu | 12321.69 |
| System | 388.31 |
| Elapsed | 13124.97 |
Report data
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