GENERAL INFO
| Title: | /PMoW P01Mo01W04O19-0H-iso-1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115228 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | MoO19PW4 |
| 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: | -3 |
| 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 | 0.57 |
| System | 0.04 |
| Elapsed | 0.65 |
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 | 1.35 |
| System | 0.02 |
| Elapsed | 1.42 |
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 | -178.5431 | eV |
| Kinetic Energy | 196.0909 | eV |
| Coulomb (Steric+OrbInt) Energy | -34.5055 | eV |
| XC Energy | -188.8697 | eV |
| Solvation | -12.8319 | eV |
| Total Bonding Energy | -218.6593 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000032538 |
| Orthogonalized Fragments: | 0.00028604717784 |
| SCF: | 0.00019431922586 |
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 |
|---|---|---|---|
| -2.22009846 | 2.38997240 | -0.74284739 | 3.34553845 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -21.76291203 | 20.50823461 | 1.71960343 | -17.68742992 | 1.62123405 | 39.45034194 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.771209 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.046 | 38.093 | 105.659 | 190.798 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 56.679 | 58.456 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 91.044 | 97.005 | |
| G (kJ.mol-1 // kcal.mol-1) | -21088.4 // -5040.2 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -2.765062 | 2.509540 | 1.917994 |
| O | 2.362350 | 1.285484 | -0.487685 |
| O | 1.190023 | -3.751619 | 1.353041 |
| O | -1.397159 | -0.444132 | 1.211997 |
| O | 1.507295 | 3.964871 | -0.590197 |
| O | -4.028542 | 3.436705 | -0.406830 |
| O | 3.937482 | -0.615285 | 1.082016 |
| O | -1.022327 | -2.619845 | -0.200073 |
| O | 0.787975 | -4.407265 | -1.307007 |
| O | -1.139840 | 2.994098 | -0.530679 |
| O | -3.143140 | 0.648278 | -0.375720 |
| O | 0.959907 | -0.860879 | 0.388800 |
| O | -3.788622 | -2.092691 | -0.203677 |
| O | -2.035464 | -1.040774 | -2.171004 |
| O | 2.455125 | -2.267155 | -0.902927 |
| O | 0.552318 | 1.995234 | -2.392151 |
| O | 0.521073 | -0.272715 | 2.909420 |
| O | 4.268289 | -0.355713 | -1.655269 |
| O | 0.247924 | 1.478909 | 1.051621 |
| W | 0.828340 | -3.053427 | -0.199599 |
| W | 0.766007 | 2.392365 | -0.704918 |
| W | -2.324726 | -1.182174 | -0.454426 |
| W | 3.048220 | -0.485969 | -0.408117 |
| Mo | -2.764756 | 2.394438 | 0.182177 |
| P | 0.112509 | -0.040479 | 1.488211 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 25 |
| 3,-1 | 28 |
| 3,+1 | 4 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -2.765062 | 2.509540 | 1.917994 | 0.3194202E+03 |
| 2 | 2.362350 | 1.285484 | -0.487685 | 0.3188093E+03 |
| 3 | 1.190023 | -3.751619 | 1.353041 | 0.3193250E+03 |
| 4 | -1.397159 | -0.444132 | 1.211997 | 0.3187544E+03 |
| 5 | 1.507295 | 3.964871 | -0.590197 | 0.3193316E+03 |
| 6 | -4.028542 | 3.436705 | -0.406830 | 0.3194111E+03 |
| 7 | 3.937482 | -0.615285 | 1.082016 | 0.3193258E+03 |
| 8 | -1.022327 | -2.619845 | -0.200073 | 0.3188131E+03 |
| 9 | 0.787975 | -4.407265 | -1.307007 | 0.3192910E+03 |
| 10 | -1.139840 | 2.994098 | -0.530679 | 0.3189232E+03 |
| 11 | -3.143140 | 0.648278 | -0.375720 | 0.3189188E+03 |
| 12 | 0.959907 | -0.860879 | 0.388800 | 0.3187328E+03 |
| 13 | -3.788622 | -2.092691 | -0.203677 | 0.3193321E+03 |
| 14 | -2.035464 | -1.040774 | -2.171004 | 0.3193208E+03 |
| 15 | 2.455125 | -2.267155 | -0.902927 | 0.3189150E+03 |
| 16 | 0.552318 | 1.995234 | -2.392151 | 0.3193204E+03 |
| 17 | 0.521073 | -0.272715 | 2.909420 | 0.3189801E+03 |
| 18 | 4.268289 | -0.355713 | -1.655269 | 0.3192914E+03 |
| 19 | 0.247924 | 1.478909 | 1.051621 | 0.3187470E+03 |
| 20 | 0.828340 | -3.053427 | -0.199599 | 0.4361416E+07 |
| 21 | 0.766007 | 2.392365 | -0.704918 | 0.4361415E+07 |
| 22 | -2.324726 | -1.182174 | -0.454426 | 0.4361415E+07 |
| 23 | 3.048220 | -0.485969 | -0.408117 | 0.4361416E+07 |
| 24 | -2.764756 | 2.394438 | 0.182177 | 0.1240650E+06 |
| 25 | 0.112509 | -0.040479 | 1.488211 | 0.2439575E+04 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 26 | -1.619411 | -1.930874 | -0.314495 | 0.1335953E+00 | 0.5554436E+00 | 0.9897988E+00 | 0.4331369E+01 | 0.5240298E-02 | 0.1928169E+00 | -0.2467729E+00 | -0.5395601E-01 |
| 27 | -2.166599 | -1.104482 | -1.383795 | 0.2390418E+00 | 0.8675126E+00 | 0.3066030E+01 | 0.7313531E+01 | 0.3061230E-01 | 0.4089430E+00 | -0.6010078E+00 | -0.1920648E+00 |
| 29 | -1.809192 | -0.788689 | 0.408830 | 0.1083824E+00 | 0.4429608E+00 | 0.6028089E+00 | 0.3832768E+01 | 0.5262982E-01 | 0.1445671E+00 | -0.1783939E+00 | -0.3382685E-01 |
| 31 | -0.493691 | -0.208383 | 1.362479 | 0.1873572E+00 | 0.6003044E+00 | 0.1753467E+01 | 0.7041938E+01 | 0.3476585E-01 | 0.2761885E+00 | -0.4023009E+00 | -0.1261124E+00 |
| 33 | 0.453541 | -0.370303 | 1.044886 | 0.1785752E+00 | 0.5093137E+00 | 0.1411776E+01 | 0.7661779E+01 | 0.3214982E-01 | 0.2474793E+00 | -0.3676302E+00 | -0.1201509E+00 |
| 34 | 0.279710 | -0.135535 | 2.069471 | 0.2304319E+00 | 0.1046795E+01 | 0.3646912E+01 | 0.5701497E+01 | 0.1573226E-01 | 0.4231451E+00 | -0.5845913E+00 | -0.1614462E+00 |
| 35 | 0.877133 | -1.914581 | 0.123833 | 0.6249613E-01 | 0.2535946E+00 | 0.1722087E+00 | 0.2674412E+01 | 0.2167774E-01 | 0.7052478E-01 | -0.7765092E-01 | -0.7126139E-02 |
| 37 | 1.961859 | -0.659767 | 0.022180 | 0.6362277E-01 | 0.2582323E+00 | 0.1795099E+00 | 0.2705766E+01 | 0.2433173E-01 | 0.7215189E-01 | -0.7974571E-01 | -0.7593815E-02 |
| 38 | -3.118663 | -1.675683 | -0.319238 | 0.2415557E+00 | 0.8603836E+00 | 0.3078466E+01 | 0.7503832E+01 | 0.2806728E-01 | 0.4124045E+00 | -0.6097131E+00 | -0.1973086E+00 |
| 39 | -0.153998 | -2.803577 | -0.203501 | 0.1543741E+00 | 0.6336453E+00 | 0.1331420E+01 | 0.4831231E+01 | 0.3388980E-01 | 0.2331612E+00 | -0.3079110E+00 | -0.7474985E-01 |
| 40 | 0.807325 | -3.784252 | -0.799465 | 0.2360048E+00 | 0.8866106E+00 | 0.3048320E+01 | 0.7005108E+01 | 0.2329506E-01 | 0.4065519E+00 | -0.5914511E+00 | -0.1848992E+00 |
| 41 | 1.024654 | -3.433835 | 0.641552 | 0.2423688E+00 | 0.8577261E+00 | 0.3091620E+01 | 0.7569356E+01 | 0.3774698E-02 | 0.4134725E+00 | -0.6125134E+00 | -0.1990409E+00 |
| 42 | 1.601379 | 1.789684 | -0.582886 | 0.1340687E+00 | 0.5589717E+00 | 0.1000295E+01 | 0.4329479E+01 | 0.5128077E-02 | 0.1939976E+00 | -0.2482523E+00 | -0.5425470E-01 |
| 43 | 3.706682 | -0.416632 | -1.083482 | 0.2360132E+00 | 0.8864910E+00 | 0.3048620E+01 | 0.7006469E+01 | 0.2363070E-01 | 0.4065473E+00 | -0.5914719E+00 | -0.1849246E+00 |
| 44 | 3.532220 | -0.556088 | 0.398960 | 0.2425390E+00 | 0.8580262E+00 | 0.3095567E+01 | 0.7575571E+01 | 0.4187878E-02 | 0.4138393E+00 | -0.6131721E+00 | -0.1993328E+00 |
| 45 | -3.441653 | 2.952830 | -0.130935 | 0.2259908E+00 | 0.7865083E+00 | 0.2612077E+01 | 0.7346171E+01 | 0.8085068E-02 | 0.3718274E+00 | -0.5470278E+00 | -0.1752003E+00 |
| 46 | 0.172381 | 0.569069 | 1.297664 | 0.1872761E+00 | 0.6019124E+00 | 0.1756957E+01 | 0.7018059E+01 | 0.3389051E-01 | 0.2763294E+00 | -0.4021808E+00 | -0.1258513E+00 |
| 47 | 0.492817 | 1.882876 | 0.208037 | 0.1076023E+00 | 0.4425606E+00 | 0.5969587E+00 | 0.3790323E+01 | 0.5813837E-01 | 0.1436537E+00 | -0.1766674E+00 | -0.3301361E-01 |
| 48 | 0.649372 | 2.175705 | -1.618250 | 0.2390453E+00 | 0.8680246E+00 | 0.3067437E+01 | 0.7309397E+01 | 0.3043293E-01 | 0.4090348E+00 | -0.6010634E+00 | -0.1920286E+00 |
| 49 | 1.167679 | 3.245134 | -0.643441 | 0.2414544E+00 | 0.8603419E+00 | 0.3076712E+01 | 0.7498955E+01 | 0.2808471E-01 | 0.4122097E+00 | -0.6093339E+00 | -0.1971242E+00 |
| 50 | 2.714134 | -1.428163 | -0.658823 | 0.1437575E+00 | 0.5477987E+00 | 0.1071906E+01 | 0.4962607E+01 | 0.5272845E-01 | 0.2045710E+00 | -0.2721924E+00 | -0.6762135E-01 |
| 51 | 2.664520 | 0.451428 | -0.452263 | 0.1540228E+00 | 0.6339907E+00 | 0.1328939E+01 | 0.4810298E+01 | 0.3302596E-01 | 0.2327353E+00 | -0.3069729E+00 | -0.7423762E-01 |
| 52 | -2.741693 | -0.208339 | -0.397446 | 0.1179530E+00 | 0.4857558E+00 | 0.7460580E+00 | 0.4024483E+01 | 0.2421691E-01 | 0.1624141E+00 | -0.2033893E+00 | -0.4097518E-01 |
| 53 | -1.897420 | 2.698491 | -0.187134 | 0.1561230E+00 | 0.6328626E+00 | 0.1326440E+01 | 0.4928884E+01 | 0.3310543E-01 | 0.2354482E+00 | -0.3126807E+00 | -0.7723254E-01 |
| 54 | -2.765819 | 2.456827 | 1.111657 | 0.2266985E+00 | 0.8047597E+00 | 0.2685081E+01 | 0.7217076E+01 | 0.2075011E-02 | 0.3761271E+00 | -0.5510643E+00 | -0.1749372E+00 |
| 55 | -0.244800 | 2.694631 | -0.596105 | 0.1182808E+00 | 0.4856329E+00 | 0.7481447E+00 | 0.4044163E+01 | 0.2569130E-01 | 0.1627713E+00 | -0.2041343E+00 | -0.4136303E-01 |
| 56 | 1.687042 | -2.616583 | -0.562426 | 0.1446950E+00 | 0.5510792E+00 | 0.1086542E+01 | 0.4986795E+01 | 0.5296002E-01 | 0.2063515E+00 | -0.2749332E+00 | -0.6858169E-01 |
| 57 | -2.950679 | 1.465527 | -0.105230 | 0.1563045E+00 | 0.6368583E+00 | 0.1335540E+01 | 0.4907451E+01 | 0.3120356E-01 | 0.2363660E+00 | -0.3135175E+00 | -0.7715143E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 28 | -1.460774 | 1.240139 | 0.677837 | 0.5679869E-02 | 0.2146309E-01 | 0.2940484E-03 | 0.5805211E+00 | -0.1181975E+01 | 0.4096340E-02 | -0.2826906E-02 | 0.1269434E-02 |
| 30 | -0.452902 | -1.356985 | 0.368692 | 0.1366933E-01 | 0.6397490E-01 | 0.2775816E-02 | 0.8417484E+00 | -0.1282807E+01 | 0.1290627E-01 | -0.9818806E-02 | 0.3087460E-02 |
| 32 | 1.242400 | 0.604173 | 0.229489 | 0.1360978E-01 | 0.6402311E-01 | 0.2794838E-02 | 0.8350165E+00 | -0.1288034E+01 | 0.1289803E-01 | -0.9790289E-02 | 0.3107745E-02 |
| 36 | 1.687550 | -1.571150 | -0.215953 | 0.3595652E-01 | 0.1617300E+00 | 0.3768021E-01 | 0.1668984E+01 | -0.1174488E+02 | 0.3820186E-01 | -0.3597122E-01 | 0.2230635E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 54 | 1 | 10 | 1.739629 | 1.739670 | 21 |
| 2 | 41 | 2 | 5 | 1.740396 | 1.740477 | 21 |
| 3 | 39 | 2 | 13 | 1.900779 | 1.901282 | 23 |
| 4 | 40 | 2 | 14 | 1.749532 | 1.749539 | 20 |
| 5 | 35 | 2 | 18 | 2.273937 | 2.275114 | 27 |
| 6 | 56 | 2 | 21 | 1.938898 | 1.939612 | 23 |
| 7 | 42 | 3 | 4 | 1.954658 | 1.955198 | 23 |
| 8 | 51 | 3 | 12 | 1.901262 | 1.901756 | 23 |
| 9 | 49 | 4 | 7 | 1.742252 | 1.742294 | 23 |
| 10 | 55 | 4 | 16 | 2.006164 | 2.006922 | 25 |
| 11 | 48 | 4 | 22 | 1.746463 | 1.746470 | 20 |
| 12 | 47 | 4 | 25 | 2.046519 | 2.047889 | 25 |
| 13 | 29 | 6 | 8 | 2.045006 | 2.046371 | 24 |
| 14 | 31 | 6 | 15 | 1.586924 | 1.587351 | 20 |
| 15 | 26 | 8 | 13 | 1.956486 | 1.957043 | 23 |
| 16 | 52 | 8 | 17 | 2.006627 | 2.007359 | 24 |
| 17 | 38 | 8 | 19 | 1.742099 | 1.742135 | 21 |
| 18 | 27 | 8 | 20 | 1.746513 | 1.746520 | 20 |
| 19 | 45 | 9 | 10 | 1.740806 | 1.740868 | 21 |
| 20 | 53 | 10 | 16 | 1.872995 | 1.873426 | 23 |
| 21 | 57 | 10 | 17 | 1.871763 | 1.872190 | 23 |
| 22 | 44 | 11 | 12 | 1.740117 | 1.740197 | 21 |
| 23 | 37 | 12 | 18 | 2.266426 | 2.267615 | 27 |
| 24 | 50 | 12 | 21 | 1.941448 | 1.942175 | 23 |
| 25 | 43 | 12 | 24 | 1.749549 | 1.749564 | 21 |
| 26 | 33 | 15 | 18 | 1.612403 | 1.612416 | 21 |
| 27 | 34 | 15 | 23 | 1.496895 | 1.496906 | 22 |
| 28 | 46 | 15 | 25 | 1.586659 | 1.587101 | 20 |
Timing
| Factor | |
|---|---|
| Cpu | 7134.37 |
| System | 291.17 |
| Elapsed | 7678.08 |
Report data
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