GENERAL INFO
| Title: | /PMoW P00Mo02W04O21-1H-iso-480 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115091 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HMo2O21W4 |
| 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 | 0.35 |
| System | 0.02 |
| Elapsed | 0.40 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.74 |
| System | 0.03 |
| Elapsed | 0.81 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.34 |
| System | 0.02 |
| Elapsed | 1.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.44 |
| System | 0.04 |
| Elapsed | 0.51 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -176.1296 | eV |
| Kinetic Energy | 227.6956 | eV |
| Coulomb (Steric+OrbInt) Energy | -56.9113 | eV |
| XC Energy | -209.4894 | eV |
| Solvation | -33.5296 | eV |
| Total Bonding Energy | -248.3643 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000038439 |
| Orthogonalized Fragments: | 0.00021751069300 |
| SCF: | 0.00018990251495 |
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 |
|---|---|---|---|
| -1.32228259 | -0.60412699 | -0.99044968 | 1.75908818 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -61.42460934 | -28.02081644 | -11.93228675 | -70.99833250 | 14.26401886 | 132.42294185 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.069544 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.291 | 39.212 | 131.787 | 218.289 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 66.862 | 68.640 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 106.974 | 112.936 | |
| G (kJ.mol-1 // kcal.mol-1) | -23946.1 // -5723.3 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | 4.238935 | -2.158572 | 0.911294 |
| O | -2.852376 | -0.146377 | 0.638033 |
| O | 0.135541 | 4.768626 | 0.741795 |
| O | -0.042551 | -5.124413 | 1.196076 |
| O | 2.140208 | -1.660730 | -1.443129 |
| O | -3.796319 | 2.433923 | 1.209110 |
| O | 1.635099 | 2.483938 | 0.271472 |
| O | 0.458654 | 3.753850 | -1.941037 |
| O | -2.053572 | -3.837894 | -0.256555 |
| O | 1.523729 | -2.865897 | 0.837859 |
| O | 3.547538 | 0.198570 | -0.519641 |
| O | -4.071660 | -2.589674 | 1.276451 |
| O | 4.269164 | 2.260787 | 1.534554 |
| O | 4.098438 | 2.954099 | -1.214996 |
| O | -2.028333 | 3.568154 | -0.611468 |
| O | 0.484318 | -3.955198 | -1.446919 |
| O | -3.485750 | -1.832970 | -1.460188 |
| O | -3.558001 | 1.479106 | -1.530730 |
| O | -0.915007 | -1.932202 | 0.724488 |
| O | 2.183804 | -0.312872 | 1.727057 |
| O | -0.803530 | 1.603874 | 0.237655 |
| Mo | -0.177645 | 3.412017 | -0.337513 |
| Mo | -2.748947 | 1.674771 | 0.016000 |
| W | -0.172964 | -3.682336 | 0.185384 |
| W | -2.820455 | -2.036219 | 0.161533 |
| W | 3.364788 | 1.964018 | 0.045013 |
| W | 2.703397 | -1.426811 | 0.457090 |
| H | 1.596494 | -2.485364 | -1.548591 |
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 | 4.238935 | -2.158572 | 0.911294 | 0.3192360E+03 |
| 2 | -2.852376 | -0.146377 | 0.638033 | 0.3188961E+03 |
| 3 | 0.135541 | 4.768626 | 0.741795 | 0.3193343E+03 |
| 4 | -0.042551 | -5.124413 | 1.196076 | 0.3192285E+03 |
| 5 | 2.140208 | -1.660730 | -1.443129 | 0.3187506E+03 |
| 6 | -3.796319 | 2.433923 | 1.209110 | 0.3193439E+03 |
| 7 | 1.635099 | 2.483938 | 0.271472 | 0.3189185E+03 |
| 8 | 0.458654 | 3.753850 | -1.941037 | 0.3193440E+03 |
| 9 | -2.053572 | -3.837894 | -0.256555 | 0.3189675E+03 |
| 10 | 1.523729 | -2.865897 | 0.837859 | 0.3188588E+03 |
| 11 | 3.547538 | 0.198570 | -0.519641 | 0.3189152E+03 |
| 12 | -4.071660 | -2.589674 | 1.276451 | 0.3192270E+03 |
| 13 | 4.269164 | 2.260787 | 1.534554 | 0.3192008E+03 |
| 14 | 4.098438 | 2.954099 | -1.214996 | 0.3192152E+03 |
| 15 | -2.028333 | 3.568154 | -0.611468 | 0.3191064E+03 |
| 16 | 0.484318 | -3.955198 | -1.446919 | 0.3192047E+03 |
| 17 | -3.485750 | -1.832970 | -1.460188 | 0.3192464E+03 |
| 18 | -3.558001 | 1.479106 | -1.530730 | 0.3193665E+03 |
| 19 | -0.915007 | -1.932202 | 0.724488 | 0.3190450E+03 |
| 20 | 2.183804 | -0.312872 | 1.727057 | 0.3192533E+03 |
| 21 | -0.803530 | 1.603874 | 0.237655 | 0.3191545E+03 |
| 22 | -0.177645 | 3.412017 | -0.337513 | 0.1240649E+06 |
| 23 | -2.748947 | 1.674771 | 0.016000 | 0.1240648E+06 |
| 24 | -0.172964 | -3.682336 | 0.185384 | 0.4361416E+07 |
| 25 | -2.820455 | -2.036219 | 0.161533 | 0.4361415E+07 |
| 26 | 3.364788 | 1.964018 | 0.045013 | 0.4361417E+07 |
| 27 | 2.703397 | -1.426811 | 0.457090 | 0.4361415E+07 |
| 28 | 1.596494 | -2.485364 | -1.548591 | 0.4532533E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 29 | -1.723164 | 1.648718 | 0.128177 | 0.1348240E+00 | 0.4667126E+00 | 0.8340040E+00 | 0.5234101E+01 | 0.7304799E-01 | 0.1795696E+00 | -0.2424611E+00 | -0.6289149E-01 |
| 30 | -2.361598 | 2.657355 | -0.307746 | 0.8882466E-01 | 0.3349197E+00 | 0.3533776E+00 | 0.3638271E+01 | 0.4193757E-01 | 0.1065920E+00 | -0.1294540E+00 | -0.2286205E-01 |
| 31 | -1.158691 | 3.483180 | -0.477707 | 0.1621148E+00 | 0.5917483E+00 | 0.1329469E+01 | 0.5612812E+01 | 0.9672349E-01 | 0.2370152E+00 | -0.3260933E+00 | -0.8907813E-01 |
| 32 | -0.507818 | 2.462348 | -0.034688 | 0.1221161E+00 | 0.4312724E+00 | 0.6822008E+00 | 0.4802673E+01 | 0.8839465E-01 | 0.1581812E+00 | -0.2085444E+00 | -0.5036314E-01 |
| 33 | 0.163331 | 3.592670 | -1.195122 | 0.2162267E+00 | 0.7724294E+00 | 0.2425709E+01 | 0.6949227E+01 | 0.2475842E-01 | 0.3523960E+00 | -0.5116847E+00 | -0.1592887E+00 |
| 34 | -0.009449 | 4.135449 | 0.241452 | 0.2146094E+00 | 0.7688109E+00 | 0.2391567E+01 | 0.6895117E+01 | 0.2436028E-01 | 0.3490118E+00 | -0.5058209E+00 | -0.1568091E+00 |
| 35 | 0.773107 | 2.928867 | -0.027856 | 0.8190554E-01 | 0.3477310E+00 | 0.3451871E+00 | 0.3061201E+01 | 0.2913245E-01 | 0.1023083E+00 | -0.1176838E+00 | -0.1537552E-01 |
| 36 | 1.197464 | -2.977134 | -1.477231 | 0.3306610E-01 | 0.1013966E+00 | 0.4168642E-01 | 0.2315055E+01 | 0.5466986E-01 | 0.2668022E-01 | -0.2801128E-01 | -0.1331065E-02 |
| 38 | 0.721452 | -3.236235 | 0.523039 | 0.1229772E+00 | 0.5109906E+00 | 0.8261995E+00 | 0.4101173E+01 | 0.1386706E-01 | 0.1724843E+00 | -0.2172210E+00 | -0.4473666E-01 |
| 39 | 2.061926 | -2.187776 | 0.643910 | 0.1561660E+00 | 0.6373293E+00 | 0.1365055E+01 | 0.4896585E+01 | 0.3050863E-01 | 0.2362523E+00 | -0.3131722E+00 | -0.7691995E-01 |
| 40 | 3.854132 | 2.125034 | 0.849573 | 0.2255247E+00 | 0.8187713E+00 | 0.2686253E+01 | 0.7032464E+01 | 0.4992360E-02 | 0.3763777E+00 | -0.5480626E+00 | -0.1716849E+00 |
| 41 | 3.761926 | 2.500201 | -0.634803 | 0.2281003E+00 | 0.8317541E+00 | 0.2768017E+01 | 0.7054961E+01 | 0.9300027E-02 | 0.3831254E+00 | -0.5583122E+00 | -0.1751868E+00 |
| 42 | -2.795307 | 0.709108 | 0.331353 | 0.1348433E+00 | 0.5791772E+00 | 0.1026466E+01 | 0.4218754E+01 | 0.1047290E-01 | 0.1983381E+00 | -0.2518819E+00 | -0.5354382E-01 |
| 43 | -3.179554 | 1.572248 | -0.812603 | 0.2173989E+00 | 0.7808482E+00 | 0.2469347E+01 | 0.6936529E+01 | 0.2870922E-01 | 0.3558237E+00 | -0.5164354E+00 | -0.1606117E+00 |
| 44 | -3.307316 | 2.082596 | 0.653797 | 0.2156179E+00 | 0.7709126E+00 | 0.2411995E+01 | 0.6930257E+01 | 0.2617722E-01 | 0.3510947E+00 | -0.5094613E+00 | -0.1583666E+00 |
| 45 | -1.810654 | -1.988433 | 0.455771 | 0.1323585E+00 | 0.4722940E+00 | 0.8232039E+00 | 0.5015569E+01 | 0.8819682E-01 | 0.1774166E+00 | -0.2367598E+00 | -0.5934313E-01 |
| 46 | -2.404117 | -2.983265 | -0.057176 | 0.1255201E+00 | 0.4730336E+00 | 0.7791126E+00 | 0.4583988E+01 | 0.7218495E-01 | 0.1691881E+00 | -0.2201179E+00 | -0.5092972E-01 |
| 47 | -1.172983 | -3.753767 | -0.044716 | 0.1474470E+00 | 0.5558228E+00 | 0.1116459E+01 | 0.5101957E+01 | 0.8591368E-01 | 0.2107948E+00 | -0.2826339E+00 | -0.7183911E-01 |
| 49 | 3.138597 | -0.566145 | -0.052163 | 0.1013017E+00 | 0.4012166E+00 | 0.5135969E+00 | 0.3780901E+01 | 0.3829599E-01 | 0.1300761E+00 | -0.1598481E+00 | -0.2977196E-01 |
| 50 | 2.421679 | -0.822067 | 1.140570 | 0.2264823E+00 | 0.8353643E+00 | 0.2754228E+01 | 0.6941625E+01 | 0.1982609E-01 | 0.3808434E+00 | -0.5528458E+00 | -0.1720024E+00 |
| 51 | -2.828716 | -1.029603 | 0.403728 | 0.1364547E+00 | 0.5717045E+00 | 0.1046176E+01 | 0.4359357E+01 | 0.1293815E-01 | 0.1991284E+00 | -0.2553307E+00 | -0.5620230E-01 |
| 52 | -0.103184 | -4.460617 | 0.733133 | 0.2269681E+00 | 0.8318485E+00 | 0.2748939E+01 | 0.6995903E+01 | 0.2437908E-01 | 0.3811219E+00 | -0.5542816E+00 | -0.1731597E+00 |
| 53 | 0.182373 | -3.827763 | -0.695452 | 0.2188955E+00 | 0.7966788E+00 | 0.2529628E+01 | 0.6876875E+01 | 0.1520800E-01 | 0.3610573E+00 | -0.5229450E+00 | -0.1618876E+00 |
| 54 | -0.571300 | -2.757196 | 0.471581 | 0.1370342E+00 | 0.4846743E+00 | 0.8845762E+00 | 0.5178588E+01 | 0.9250320E-01 | 0.1853594E+00 | -0.2495502E+00 | -0.6419083E-01 |
| 55 | 2.394038 | -1.565039 | -0.541315 | 0.1295938E+00 | 0.4698273E+00 | 0.8090455E+00 | 0.4867608E+01 | 0.1497870E+00 | 0.1735935E+00 | -0.2297302E+00 | -0.5613668E-01 |
| 56 | -3.177818 | -1.927255 | -0.716168 | 0.2276806E+00 | 0.8371245E+00 | 0.2782895E+01 | 0.6988220E+01 | 0.2561705E-01 | 0.3832712E+00 | -0.5572612E+00 | -0.1739900E+00 |
| 58 | 3.534184 | -1.821955 | 0.702587 | 0.2300153E+00 | 0.8300808E+00 | 0.2796521E+01 | 0.7168375E+01 | 0.2174535E-01 | 0.3862772E+00 | -0.5650343E+00 | -0.1787570E+00 |
| 59 | -3.496297 | -2.336024 | 0.764499 | 0.2274820E+00 | 0.8260985E+00 | 0.2742659E+01 | 0.7071198E+01 | 0.2131549E-01 | 0.3810792E+00 | -0.5556338E+00 | -0.1745546E+00 |
| 60 | 2.435623 | 2.248874 | 0.156787 | 0.1891522E+00 | 0.7759659E+00 | 0.2038664E+01 | 0.5535068E+01 | 0.2366362E-01 | 0.3082870E+00 | -0.4225825E+00 | -0.1142955E+00 |
| 61 | 3.455786 | 1.015286 | -0.243561 | 0.1743355E+00 | 0.6740152E+00 | 0.1631690E+01 | 0.5562284E+01 | 0.5055574E-01 | 0.2685469E+00 | -0.3685900E+00 | -0.1000431E+00 |
| 62 | 1.720519 | -2.298555 | -1.521537 | 0.3242006E+00 | -0.1612541E+01 | 0.5723114E+01 | -0.6538208E+01 | 0.6087434E-02 | 0.1705402E+00 | -0.7442157E+00 | -0.5736755E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 37 | 1.299649 | -2.803972 | -0.653501 | 0.1437808E-01 | 0.5982153E-01 | 0.2880232E-02 | 0.9793180E+00 | -0.1455501E+01 | 0.1241127E-01 | -0.9867152E-02 | 0.2544115E-02 |
| 48 | -1.536530 | -2.846375 | 0.215130 | 0.4820858E-01 | 0.1788015E+00 | 0.4182364E-01 | 0.2461024E+01 | -0.2911784E+01 | 0.4813503E-01 | -0.5156969E-01 | -0.3434661E-02 |
| 57 | -1.549699 | 2.516933 | -0.171110 | 0.4318320E-01 | 0.1584045E+00 | 0.3113564E-01 | 0.2312263E+01 | -0.2478066E+01 | 0.4166211E-01 | -0.4372310E-01 | -0.2060992E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 58 | 1 | 10 | 1.760584 | 1.760604 | 23 |
| 2 | 34 | 2 | 5 | 1.761640 | 1.761689 | 21 |
| 3 | 35 | 2 | 13 | 2.125614 | 2.126022 | 25 |
| 4 | 33 | 2 | 14 | 1.758697 | 1.758759 | 22 |
| 5 | 31 | 2 | 21 | 1.877360 | 1.877621 | 23 |
| 6 | 32 | 2 | 27 | 1.997982 | 1.998076 | 23 |
| 7 | 51 | 3 | 6 | 1.949249 | 1.949544 | 23 |
| 8 | 42 | 3 | 12 | 1.927227 | 1.927580 | 23 |
| 9 | 52 | 4 | 7 | 1.765812 | 1.765821 | 21 |
| 10 | 47 | 4 | 15 | 1.938090 | 1.938321 | 23 |
| 11 | 38 | 4 | 16 | 1.992753 | 1.993192 | 25 |
| 12 | 53 | 4 | 22 | 1.780699 | 1.780719 | 22 |
| 13 | 54 | 4 | 25 | 1.975912 | 1.976021 | 23 |
| 14 | 46 | 6 | 15 | 2.002233 | 2.002494 | 23 |
| 15 | 59 | 6 | 18 | 1.764899 | 1.764910 | 22 |
| 16 | 56 | 6 | 23 | 1.764626 | 1.764649 | 22 |
| 17 | 45 | 6 | 25 | 1.989591 | 1.989785 | 23 |
| 18 | 60 | 8 | 13 | 1.820281 | 1.820570 | 22 |
| 19 | 61 | 8 | 17 | 1.862535 | 1.862929 | 23 |
| 20 | 40 | 8 | 19 | 1.767682 | 1.767698 | 23 |
| 21 | 41 | 8 | 20 | 1.762421 | 1.762416 | 21 |
| 22 | 55 | 9 | 10 | 1.995679 | 1.996381 | 23 |
| 23 | 62 | 9 | 28 | 0.993362 | 0.993502 | 19 |
| 24 | 39 | 10 | 16 | 1.899360 | 1.899978 | 23 |
| 25 | 49 | 10 | 17 | 2.075678 | 2.075891 | 25 |
| 26 | 50 | 10 | 26 | 1.767386 | 1.767442 | 23 |
| 27 | 44 | 11 | 12 | 1.759775 | 1.759824 | 21 |
| 28 | 30 | 12 | 21 | 2.120826 | 2.121188 | 25 |
| 29 | 43 | 12 | 24 | 1.756481 | 1.756542 | 22 |
| 30 | 29 | 12 | 27 | 1.959287 | 1.959543 | 23 |
| 31 | 36 | 22 | 28 | 1.845991 | 1.851406 | 24 |
Timing
| Factor | |
|---|---|
| Cpu | 12551.73 |
| System | 377.91 |
| Elapsed | 13363.16 |
Report data
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