GENERAL INFO
| Title: | /PMoW P01Mo01W05O22-1H-iso-4 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115079 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HMoO22PW5 |
| 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 |
| 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 | 0.36 |
| System | 0.01 |
| Elapsed | 0.39 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.58 |
| System | 0.04 |
| Elapsed | 0.68 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.76 |
| System | 0.02 |
| Elapsed | 0.81 |
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
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.30 |
| System | 0.07 |
| Elapsed | 1.43 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -213.0190 | eV |
| Kinetic Energy | 224.1487 | eV |
| Coulomb (Steric+OrbInt) Energy | -45.0315 | eV |
| XC Energy | -212.3272 | eV |
| Solvation | -6.1416 | eV |
| Total Bonding Energy | -252.3705 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000037678 |
| Orthogonalized Fragments: | 0.00029724017100 |
| SCF: | 0.00023430627990 |
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 |
|---|---|---|---|
| -4.76462897 | 1.96934217 | 1.90111969 | 5.49492983 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -4.25472855 | -27.23498097 | -35.01383773 | 28.87712628 | 38.33139949 | -24.62239773 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.337374 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.588 | 39.378 | 118.581 | 205.547 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 72.034 | 73.812 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 104.967 | 110.928 | |
| G (kJ.mol-1 // kcal.mol-1) | -24295.1 // -5806.7 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | -0.165058 | -2.462175 | 2.609447 |
| W | 0.084936 | 2.297245 | -2.593860 |
| W | 2.729966 | 2.065081 | -0.432362 |
| W | -2.881272 | 0.453479 | -1.859426 |
| W | 2.337281 | -0.086965 | 2.595430 |
| O | 1.626193 | -1.888834 | 2.908242 |
| O | 0.428458 | 0.951896 | -3.632049 |
| O | -3.358621 | 0.569931 | -3.528302 |
| O | 3.740203 | 0.908426 | -1.235073 |
| O | -2.895846 | -1.487379 | -1.773006 |
| O | -0.098971 | -2.415071 | -1.803252 |
| O | 0.385587 | -0.296620 | 1.504333 |
| O | -1.458013 | -0.201576 | -0.235777 |
| O | 0.645714 | 1.197314 | -0.580611 |
| O | -0.984057 | 1.789222 | 1.345264 |
| O | -2.155597 | -4.145552 | -1.236685 |
| O | -4.250298 | 0.986092 | -0.940558 |
| O | 2.495793 | 1.355469 | 1.335940 |
| O | 1.758965 | 2.924326 | -1.894035 |
| O | -0.299491 | 3.614510 | -3.660806 |
| O | -1.643396 | 1.948001 | -1.811790 |
| O | -1.226721 | -1.601756 | 3.680726 |
| O | 1.982373 | 0.739598 | 4.076351 |
| O | -1.061710 | -2.710905 | 0.954003 |
| O | 3.766659 | 3.407441 | -0.047550 |
| O | -0.097882 | -4.077283 | 3.248029 |
| O | 4.012822 | -0.540884 | 2.694805 |
| Mo | -1.558739 | -2.559647 | -0.894826 |
| P | -0.340404 | 0.606226 | 0.480082 |
| H | -1.410075 | 2.473088 | 0.783416 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 30 |
| 3,-1 | 35 |
| 3,+1 | 6 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -0.165058 | -2.462175 | 2.609447 | 0.4361416E+07 |
| 2 | 0.084936 | 2.297245 | -2.593860 | 0.4361416E+07 |
| 3 | 2.729966 | 2.065081 | -0.432362 | 0.4361416E+07 |
| 4 | -2.881272 | 0.453479 | -1.859426 | 0.4361416E+07 |
| 5 | 2.337281 | -0.086965 | 2.595430 | 0.4361416E+07 |
| 6 | 1.626193 | -1.888834 | 2.908242 | 0.3189043E+03 |
| 7 | 0.428458 | 0.951896 | -3.632049 | 0.3193736E+03 |
| 8 | -3.358621 | 0.569931 | -3.528302 | 0.3193431E+03 |
| 9 | 3.740203 | 0.908426 | -1.235073 | 0.3193653E+03 |
| 10 | -2.895846 | -1.487379 | -1.773006 | 0.3189762E+03 |
| 11 | -0.098971 | -2.415071 | -1.803252 | 0.3195060E+03 |
| 12 | 0.385587 | -0.296620 | 1.504333 | 0.3187355E+03 |
| 13 | -1.458013 | -0.201576 | -0.235777 | 0.3187775E+03 |
| 14 | 0.645714 | 1.197314 | -0.580611 | 0.3187550E+03 |
| 15 | -0.984057 | 1.789222 | 1.345264 | 0.3186838E+03 |
| 16 | -2.155597 | -4.145552 | -1.236685 | 0.3194830E+03 |
| 17 | -4.250298 | 0.986092 | -0.940558 | 0.3193730E+03 |
| 18 | 2.495793 | 1.355469 | 1.335940 | 0.3187610E+03 |
| 19 | 1.758965 | 2.924326 | -1.894035 | 0.3189171E+03 |
| 20 | -0.299491 | 3.614510 | -3.660806 | 0.3193364E+03 |
| 21 | -1.643396 | 1.948001 | -1.811790 | 0.3188250E+03 |
| 22 | -1.226721 | -1.601756 | 3.680726 | 0.3193501E+03 |
| 23 | 1.982373 | 0.739598 | 4.076351 | 0.3193666E+03 |
| 24 | -1.061710 | -2.710905 | 0.954003 | 0.3188022E+03 |
| 25 | 3.766659 | 3.407441 | -0.047550 | 0.3193354E+03 |
| 26 | -0.097882 | -4.077283 | 3.248029 | 0.3193342E+03 |
| 27 | 4.012822 | -0.540884 | 2.694805 | 0.3193392E+03 |
| 28 | -1.558739 | -2.559647 | -0.894826 | 0.1240649E+06 |
| 29 | -0.340404 | 0.606226 | 0.480082 | 0.2439558E+04 |
| 30 | -1.410075 | 2.473088 | 0.783416 | 0.4513466E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 31 | -1.878009 | -3.408228 | -1.078265 | 0.2325839E+00 | 0.8436098E+00 | 0.2874776E+01 | 0.7185179E+01 | 0.1800061E-01 | 0.3931636E+00 | -0.5754248E+00 | -0.1822612E+00 |
| 33 | 0.109166 | -1.339328 | 2.025280 | 0.3608876E-01 | 0.1458783E+00 | 0.4714149E-01 | 0.1861697E+01 | 0.1417085E+00 | 0.3562894E-01 | -0.3478830E-01 | 0.8406432E-03 |
| 34 | -0.776351 | -2.483508 | -1.382572 | 0.2352087E+00 | 0.8232707E+00 | 0.2882991E+01 | 0.7501696E+01 | 0.2458550E-02 | 0.3945420E+00 | -0.5832664E+00 | -0.1887244E+00 |
| 36 | -0.041553 | 0.244647 | 0.897116 | 0.2067540E+00 | 0.7534237E+00 | 0.2495095E+01 | 0.6611962E+01 | 0.3054616E-01 | 0.3331377E+00 | -0.4779194E+00 | -0.1447817E+00 |
| 37 | 0.060271 | 0.849390 | 0.054226 | 0.1987194E+00 | 0.6849830E+00 | 0.2142699E+01 | 0.6807699E+01 | 0.4387571E-01 | 0.3084621E+00 | -0.4456784E+00 | -0.1372163E+00 |
| 38 | 0.974970 | 2.616172 | -2.206784 | 0.1516875E+00 | 0.5793943E+00 | 0.1203932E+01 | 0.5131235E+01 | 0.4713111E-01 | 0.2204410E+00 | -0.2960335E+00 | -0.7559248E-01 |
| 39 | 1.641468 | 1.609948 | -0.480996 | 0.6276995E-01 | 0.2606596E+00 | 0.1797788E+00 | 0.2620952E+01 | 0.2011490E-01 | 0.7190894E-01 | -0.7865299E-01 | -0.6744048E-02 |
| 40 | 3.279942 | 1.438701 | -0.867995 | 0.2471693E+00 | 0.8757415E+00 | 0.3235236E+01 | 0.7659989E+01 | 0.1037064E-01 | 0.4254640E+00 | -0.6319927E+00 | -0.2065286E+00 |
| 41 | 3.290325 | 2.792774 | -0.224003 | 0.2428226E+00 | 0.8939722E+00 | 0.3194596E+01 | 0.7285138E+01 | 0.2632190E-01 | 0.4203583E+00 | -0.6172236E+00 | -0.1968653E+00 |
| 42 | 1.322214 | -0.170310 | 2.013479 | 0.6515552E-01 | 0.2715714E+00 | 0.1971597E+00 | 0.2676997E+01 | 0.2791690E-01 | 0.7555338E-01 | -0.8321392E-01 | -0.7660539E-02 |
| 43 | -0.793472 | 0.283746 | 0.184524 | 0.2039863E+00 | 0.7260023E+00 | 0.2341046E+01 | 0.6709292E+01 | 0.2724727E-01 | 0.3239571E+00 | -0.4664136E+00 | -0.1424565E+00 |
| 45 | -0.129451 | -3.336287 | 2.956453 | 0.2434506E+00 | 0.8862234E+00 | 0.3180606E+01 | 0.7380537E+01 | 0.1639174E-01 | 0.4202374E+00 | -0.6189189E+00 | -0.1986816E+00 |
| 48 | 2.598894 | 1.676487 | 0.503721 | 0.1456059E+00 | 0.6143275E+00 | 0.1210706E+01 | 0.4520412E+01 | 0.1005334E-01 | 0.2180968E+00 | -0.2826118E+00 | -0.6451495E-01 |
| 49 | 2.196129 | 2.506331 | -1.204080 | 0.1388083E+00 | 0.5367379E+00 | 0.1005688E+01 | 0.4777604E+01 | 0.4624689E-01 | 0.1963030E+00 | -0.2584216E+00 | -0.6211856E-01 |
| 50 | 3.244529 | -0.334082 | 2.648383 | 0.2431036E+00 | 0.8966860E+00 | 0.3211313E+01 | 0.7277104E+01 | 0.2663807E-01 | 0.4213342E+00 | -0.6184969E+00 | -0.1971627E+00 |
| 51 | -2.123585 | 0.137777 | -1.014225 | 0.6423210E-01 | 0.2653933E+00 | 0.1878313E+00 | 0.2674916E+01 | 0.2967905E-01 | 0.7381158E-01 | -0.8127483E-01 | -0.7463253E-02 |
| 52 | -2.867468 | -0.576602 | -1.801818 | 0.1426596E+00 | 0.5483191E+00 | 0.1060888E+01 | 0.4894946E+01 | 0.4727051E-01 | 0.2032195E+00 | -0.2693593E+00 | -0.6613975E-01 |
| 53 | -0.606882 | 1.093546 | 0.806573 | 0.1869040E+00 | 0.5245373E+00 | 0.1596599E+01 | 0.8026650E+01 | 0.8580160E-01 | 0.2628511E+00 | -0.3945679E+00 | -0.1317168E+00 |
| 54 | -0.832205 | 2.097694 | -2.180301 | 0.1446197E+00 | 0.5863464E+00 | 0.1141745E+01 | 0.4682789E+01 | 0.1153277E-01 | 0.2121301E+00 | -0.2776736E+00 | -0.6554348E-01 |
| 55 | 0.784340 | -2.138689 | 2.760906 | 0.1566648E+00 | 0.6070878E+00 | 0.1309305E+01 | 0.5167900E+01 | 0.4021036E-01 | 0.2319050E+00 | -0.3120380E+00 | -0.8013305E-01 |
| 56 | 2.146776 | 0.361261 | 3.399875 | 0.2473613E+00 | 0.8725521E+00 | 0.3222795E+01 | 0.7697945E+01 | 0.1272346E-01 | 0.4252945E+00 | -0.6324509E+00 | -0.2071564E+00 |
| 57 | -3.625888 | 0.742606 | -1.362612 | 0.2473432E+00 | 0.8692860E+00 | 0.3207127E+01 | 0.7725923E+01 | 0.1034651E-01 | 0.4247159E+00 | -0.6321102E+00 | -0.2073944E+00 |
| 59 | -1.486326 | -1.340613 | -0.548766 | 0.3819247E-01 | 0.1601660E+00 | 0.5835453E-01 | 0.1863541E+01 | 0.9374524E-01 | 0.3913084E-01 | -0.3822017E-01 | 0.9106682E-03 |
| 60 | -0.636162 | -2.586996 | 1.721276 | 0.1521861E+00 | 0.6496667E+00 | 0.1345589E+01 | 0.4601305E+01 | 0.2937755E-02 | 0.2328325E+00 | -0.3032484E+00 | -0.7041587E-01 |
| 61 | -0.740970 | -1.996803 | 3.191636 | 0.2449651E+00 | 0.8710374E+00 | 0.3178305E+01 | 0.7587235E+01 | 0.5192996E-02 | 0.4205381E+00 | -0.6233169E+00 | -0.2027788E+00 |
| 62 | -3.138692 | 0.515636 | -2.763257 | 0.2424310E+00 | 0.9024936E+00 | 0.3212938E+01 | 0.7196961E+01 | 0.2543117E-01 | 0.4210494E+00 | -0.6164754E+00 | -0.1954260E+00 |
| 63 | -2.208914 | 1.235270 | -1.838062 | 0.1401111E+00 | 0.5672354E+00 | 0.1063778E+01 | 0.4591672E+01 | 0.4722037E-02 | 0.2030625E+00 | -0.2643162E+00 | -0.6125367E-01 |
| 64 | -1.293539 | -2.629923 | 0.080618 | 0.1351552E+00 | 0.5808869E+00 | 0.1038520E+01 | 0.4222565E+01 | 0.4355793E-02 | 0.1990158E+00 | -0.2528100E+00 | -0.5379412E-01 |
| 65 | -2.256932 | -1.976148 | -1.346609 | 0.1396773E+00 | 0.5379596E+00 | 0.1003339E+01 | 0.4816593E+01 | 0.4257738E-01 | 0.1976238E+00 | -0.2607577E+00 | -0.6313388E-01 |
| 66 | -0.122843 | 3.010397 | -3.171534 | 0.2433251E+00 | 0.8971341E+00 | 0.3208230E+01 | 0.7284513E+01 | 0.2054057E-01 | 0.4218217E+00 | -0.6193599E+00 | -0.1975382E+00 |
| 67 | 2.415522 | 0.669774 | 1.911298 | 0.1448484E+00 | 0.6114928E+00 | 0.1196663E+01 | 0.4502060E+01 | 0.3965875E-02 | 0.2166228E+00 | -0.2803725E+00 | -0.6374964E-01 |
| 68 | 0.271676 | 1.568721 | -3.158975 | 0.2465766E+00 | 0.8772727E+00 | 0.3229457E+01 | 0.7616081E+01 | 0.6211774E-02 | 0.4246029E+00 | -0.6298877E+00 | -0.2052847E+00 |
| 69 | 0.349903 | 1.725243 | -1.539862 | 0.5013144E-01 | 0.2039081E+00 | 0.1035450E+00 | 0.2303363E+01 | 0.4241358E-01 | 0.5355444E-01 | -0.5613186E-01 | -0.2577424E-02 |
| 70 | 1.938640 | -1.035457 | 2.749683 | 0.1350781E+00 | 0.5286263E+00 | 0.9587735E+00 | 0.4635600E+01 | 0.3954816E-01 | 0.1902085E+00 | -0.2482605E+00 | -0.5805197E-01 |
| 71 | -1.314235 | 2.318445 | 0.902837 | 0.3302652E+00 | -0.1781130E+01 | 0.6359566E+01 | -0.6105047E+01 | 0.9929191E-02 | 0.1562234E+00 | -0.7577293E+00 | -0.6015059E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 32 | -0.706591 | -1.206514 | 0.765603 | 0.9478369E-02 | 0.4311586E-01 | 0.1391197E-02 | 0.6784723E+00 | -0.1377935E+01 | 0.8404849E-02 | -0.6030732E-02 | 0.2374117E-02 |
| 35 | 1.225499 | 0.864348 | 0.839372 | 0.1387982E-01 | 0.6327459E-01 | 0.3360133E-02 | 0.8730185E+00 | -0.1506234E+01 | 0.1284743E-01 | -0.9876207E-02 | 0.2971221E-02 |
| 44 | -0.902916 | 1.184510 | -0.856228 | 0.1531462E-01 | 0.6603233E-01 | 0.3977710E-02 | 0.9855985E+00 | -0.1631893E+01 | 0.1371711E-01 | -0.1092614E-01 | 0.2790970E-02 |
| 46 | 1.014668 | 2.034844 | -1.361196 | 0.3406177E-01 | 0.1450459E+00 | 0.2901118E-01 | 0.1700408E+01 | -0.4567566E+01 | 0.3445086E-01 | -0.3264026E-01 | 0.1810607E-02 |
| 47 | 0.647512 | -1.284589 | 2.197505 | 0.2985896E-01 | 0.1219635E+00 | 0.1803538E-01 | 0.1623707E+01 | -0.2511259E+01 | 0.2857863E-01 | -0.2666638E-01 | 0.1912250E-02 |
| 58 | -1.938837 | -1.133321 | -0.897786 | 0.2954866E-01 | 0.1241070E+00 | 0.1774025E-01 | 0.1568122E+01 | -0.2245784E+01 | 0.2879346E-01 | -0.2656016E-01 | 0.2233297E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 55 | 1 | 2 | 1.904358 | 1.904939 | 23 |
| 2 | 33 | 1 | 13 | 2.492813 | 2.493617 | 29 |
| 3 | 61 | 1 | 24 | 1.736401 | 1.736471 | 21 |
| 4 | 60 | 1 | 26 | 1.899039 | 1.899248 | 23 |
| 5 | 45 | 1 | 28 | 1.738066 | 1.738103 | 22 |
| 6 | 70 | 2 | 11 | 1.962200 | 1.963073 | 23 |
| 7 | 68 | 3 | 4 | 1.733726 | 1.733813 | 22 |
| 8 | 69 | 3 | 15 | 2.361671 | 2.362992 | 27 |
| 9 | 38 | 3 | 21 | 1.919728 | 1.920368 | 25 |
| 10 | 66 | 3 | 22 | 1.738201 | 1.738215 | 21 |
| 11 | 54 | 3 | 23 | 1.928922 | 1.929222 | 23 |
| 12 | 62 | 5 | 9 | 1.739703 | 1.739708 | 20 |
| 13 | 40 | 6 | 7 | 1.732852 | 1.732931 | 21 |
| 14 | 39 | 6 | 15 | 2.262543 | 2.263944 | 27 |
| 15 | 48 | 6 | 20 | 1.919707 | 1.919976 | 23 |
| 16 | 49 | 6 | 21 | 1.953877 | 1.954659 | 23 |
| 17 | 41 | 6 | 27 | 1.739178 | 1.739189 | 24 |
| 18 | 65 | 8 | 10 | 1.925828 | 1.926567 | 23 |
| 19 | 34 | 8 | 12 | 1.725416 | 1.725485 | 21 |
| 20 | 59 | 8 | 14 | 2.450508 | 2.451599 | 27 |
| 21 | 31 | 8 | 18 | 1.728642 | 1.728670 | 21 |
| 22 | 64 | 8 | 26 | 1.920439 | 1.920646 | 23 |
| 23 | 52 | 9 | 10 | 1.942835 | 1.943649 | 23 |
| 24 | 51 | 9 | 14 | 2.256324 | 2.257749 | 27 |
| 25 | 57 | 9 | 19 | 1.732694 | 1.732806 | 24 |
| 26 | 63 | 9 | 23 | 1.941186 | 1.941689 | 23 |
| 27 | 42 | 11 | 13 | 2.245787 | 2.247122 | 27 |
| 28 | 67 | 11 | 20 | 1.921473 | 1.921924 | 23 |
| 29 | 56 | 11 | 25 | 1.732713 | 1.732801 | 21 |
| 30 | 50 | 11 | 29 | 1.738780 | 1.738792 | 23 |
| 31 | 36 | 13 | 17 | 1.546378 | 1.546471 | 19 |
| 32 | 43 | 14 | 17 | 1.553721 | 1.553848 | 19 |
| 33 | 37 | 15 | 17 | 1.564252 | 1.564327 | 19 |
| 34 | 53 | 16 | 17 | 1.600721 | 1.601821 | 21 |
| 35 | 71 | 16 | 30 | 0.982261 | 0.982710 | 19 |
Timing
| Factor | |
|---|---|
| Cpu | 10548.72 |
| System | 297.43 |
| Elapsed | 11168.48 |
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