GENERAL INFO
| Title: | /PMoW P00Mo04W02O21-2H-iso-32 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115220 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2Mo4O21W2 |
| 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 | 0.34 |
| System | 0.02 |
| Elapsed | 0.40 |
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 | 1.33 |
| System | 0.05 |
| Elapsed | 1.42 |
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 | -169.4069 | eV |
| Kinetic Energy | 226.3023 | eV |
| Coulomb (Steric+OrbInt) Energy | -83.7864 | eV |
| XC Energy | -196.6451 | eV |
| Solvation | -21.7393 | eV |
| Total Bonding Energy | -245.2754 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000043034 |
| Orthogonalized Fragments: | 0.00022799719265 |
| SCF: | 0.00014183658483 |
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 |
|---|---|---|---|
| -3.66362828 | -8.02896198 | -1.74446123 | 8.99608513 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -54.47305807 | 4.30122703 | 2.30851150 | -55.58809017 | 16.46458526 | 110.06114824 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.360618 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.859 | 38.768 | 122.869 | 208.495 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 73.013 | 74.791 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 107.217 | 113.178 | |
| G (kJ.mol-1 // kcal.mol-1) | -23610.2 // -5643 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | 4.178355 | -2.126034 | 1.295187 |
| O | -3.002682 | -0.032031 | 0.514236 |
| O | -0.097952 | 4.720663 | 1.015229 |
| O | -0.133132 | -5.046231 | 0.961215 |
| O | 2.794991 | -2.182089 | -1.489804 |
| O | -4.109418 | 2.467852 | 0.940016 |
| O | 1.556089 | 2.541470 | 0.559566 |
| O | 0.484227 | 3.810499 | -1.682605 |
| O | -1.981946 | -3.485538 | -0.567608 |
| O | 1.475908 | -2.678212 | 0.755899 |
| O | 3.855695 | -0.037874 | -0.633536 |
| O | -3.697848 | -2.489376 | 1.744701 |
| O | 4.353036 | 2.125725 | 1.338186 |
| O | 3.570502 | 2.578578 | -1.308285 |
| O | -2.048814 | 3.632971 | -0.622399 |
| O | 0.633715 | -3.845751 | -1.524657 |
| O | -3.913069 | -1.972838 | -1.161603 |
| O | -3.582673 | 1.517013 | -1.729051 |
| O | -0.967629 | -1.922827 | 0.985409 |
| O | 2.133972 | 0.007673 | 1.147882 |
| O | -0.972428 | 1.626353 | 0.310149 |
| W | -0.081516 | 3.339691 | -0.082469 |
| W | 2.860401 | -1.477554 | 0.342221 |
| Mo | -0.178744 | -3.573691 | 0.027439 |
| Mo | -2.767471 | -1.828182 | 0.433972 |
| Mo | 3.206691 | 1.629473 | 0.118790 |
| Mo | -2.863489 | 1.977718 | -0.196784 |
| H | 2.081289 | -2.876210 | -1.580387 |
| H | -3.606858 | -2.752242 | -1.671608 |
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 | 4.178355 | -2.126034 | 1.295187 | 0.3192744E+03 |
| 2 | -3.002682 | -0.032031 | 0.514236 | 0.3190868E+03 |
| 3 | -0.097952 | 4.720663 | 1.015229 | 0.3192392E+03 |
| 4 | -0.133132 | -5.046231 | 0.961215 | 0.3193939E+03 |
| 5 | 2.794991 | -2.182089 | -1.489804 | 0.3187605E+03 |
| 6 | -4.109418 | 2.467852 | 0.940016 | 0.3193622E+03 |
| 7 | 1.556089 | 2.541470 | 0.559566 | 0.3188778E+03 |
| 8 | 0.484227 | 3.810499 | -1.682605 | 0.3192579E+03 |
| 9 | -1.981946 | -3.485538 | -0.567608 | 0.3191127E+03 |
| 10 | 1.475908 | -2.678212 | 0.755899 | 0.3189528E+03 |
| 11 | 3.855695 | -0.037874 | -0.633536 | 0.3190518E+03 |
| 12 | -3.697848 | -2.489376 | 1.744701 | 0.3194077E+03 |
| 13 | 4.353036 | 2.125725 | 1.338186 | 0.3193809E+03 |
| 14 | 3.570502 | 2.578578 | -1.308285 | 0.3193901E+03 |
| 15 | -2.048814 | 3.632971 | -0.622399 | 0.3190632E+03 |
| 16 | 0.633715 | -3.845751 | -1.524657 | 0.3193251E+03 |
| 17 | -3.913069 | -1.972838 | -1.161603 | 0.3188349E+03 |
| 18 | -3.582673 | 1.517013 | -1.729051 | 0.3193790E+03 |
| 19 | -0.967629 | -1.922827 | 0.985409 | 0.3191745E+03 |
| 20 | 2.133972 | 0.007673 | 1.147882 | 0.3191385E+03 |
| 21 | -0.972428 | 1.626353 | 0.310149 | 0.3190895E+03 |
| 22 | -0.081516 | 3.339691 | -0.082469 | 0.4361415E+07 |
| 23 | 2.860401 | -1.477554 | 0.342221 | 0.4361416E+07 |
| 24 | -0.178744 | -3.573691 | 0.027439 | 0.1240650E+06 |
| 25 | -2.767471 | -1.828182 | 0.433972 | 0.1240650E+06 |
| 26 | 3.206691 | 1.629473 | 0.118790 | 0.1240649E+06 |
| 27 | -2.863489 | 1.977718 | -0.196784 | 0.1240648E+06 |
| 28 | 2.081289 | -2.876210 | -1.580387 | 0.4441229E+00 |
| 29 | -3.606858 | -2.752242 | -1.671608 | 0.4677577E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 30 | -1.118468 | 3.482318 | -0.361759 | 0.1080171E+00 | 0.4129413E+00 | 0.5615968E+00 | 0.4088330E+01 | 0.5330809E-01 | 0.1391669E+00 | -0.1750985E+00 | -0.3593157E-01 |
| 31 | -3.246555 | 1.729343 | -1.016356 | 0.2186297E+00 | 0.7842483E+00 | 0.2492972E+01 | 0.6971747E+01 | 0.2970675E-01 | 0.3585239E+00 | -0.5209857E+00 | -0.1624618E+00 |
| 32 | -3.528729 | 2.238342 | 0.412860 | 0.2174764E+00 | 0.7786842E+00 | 0.2460685E+01 | 0.6959936E+01 | 0.2716102E-01 | 0.3555971E+00 | -0.5165231E+00 | -0.1609260E+00 |
| 35 | -1.133526 | -3.513298 | -0.279041 | 0.1539189E+00 | 0.5494705E+00 | 0.1168220E+01 | 0.5543984E+01 | 0.9069550E-01 | 0.2185057E+00 | -0.2996438E+00 | -0.8113811E-01 |
| 36 | -0.590903 | -2.707702 | 0.524381 | 0.1027077E+00 | 0.3741648E+00 | 0.4767005E+00 | 0.4148477E+01 | 0.7724457E-01 | 0.1270364E+00 | -0.1605316E+00 | -0.3349519E-01 |
| 37 | 0.222540 | 3.593768 | -0.948777 | 0.2297546E+00 | 0.8387258E+00 | 0.2819057E+01 | 0.7081092E+01 | 0.2477949E-01 | 0.3872499E+00 | -0.5648183E+00 | -0.1775684E+00 |
| 38 | 2.808485 | -1.860689 | -0.623560 | 0.1399885E+00 | 0.5021780E+00 | 0.9583613E+00 | 0.5178965E+01 | 0.1432137E+00 | 0.1920614E+00 | -0.2585783E+00 | -0.6651692E-01 |
| 39 | 3.574506 | -1.828224 | 0.858167 | 0.2362116E+00 | 0.8394733E+00 | 0.2925442E+01 | 0.7409264E+01 | 0.1166581E-01 | 0.3990739E+00 | -0.5882794E+00 | -0.1892055E+00 |
| 40 | 0.686731 | -3.091779 | 0.400839 | 0.1096514E+00 | 0.4471452E+00 | 0.6249342E+00 | 0.3871282E+01 | 0.2917643E-01 | 0.1466502E+00 | -0.1815142E+00 | -0.3486394E-01 |
| 41 | -0.562271 | 2.435331 | 0.122776 | 0.1379746E+00 | 0.4991263E+00 | 0.9119115E+00 | 0.5086290E+01 | 0.8029760E-01 | 0.1889669E+00 | -0.2531523E+00 | -0.6418535E-01 |
| 42 | -0.092029 | 4.086086 | 0.511223 | 0.2280750E+00 | 0.8308012E+00 | 0.2765800E+01 | 0.7061748E+01 | 0.2295187E-01 | 0.3829214E+00 | -0.5581425E+00 | -0.1752211E+00 |
| 43 | 2.474463 | -0.676560 | 0.769937 | 0.1908388E+00 | 0.6868236E+00 | 0.1885634E+01 | 0.6346668E+01 | 0.6117774E-01 | 0.2960973E+00 | -0.4204887E+00 | -0.1243914E+00 |
| 44 | 2.645644 | 0.780246 | 0.645408 | 0.7334689E-01 | 0.2806150E+00 | 0.2303028E+00 | 0.3156010E+01 | 0.3065816E-01 | 0.8367017E-01 | -0.9718659E-01 | -0.1351641E-01 |
| 45 | 2.329237 | 2.104698 | 0.337593 | 0.1328437E+00 | 0.5439806E+00 | 0.9490134E+00 | 0.4381248E+01 | 0.1862699E-01 | 0.1899682E+00 | -0.2439412E+00 | -0.5397302E-01 |
| 47 | -2.421692 | 2.848102 | -0.417569 | 0.1553772E+00 | 0.5698428E+00 | 0.1214531E+01 | 0.5430465E+01 | 0.9761339E-01 | 0.2239118E+00 | -0.3053628E+00 | -0.8145106E-01 |
| 48 | -1.868219 | 1.795238 | 0.069100 | 0.1249986E+00 | 0.4401651E+00 | 0.7141003E+00 | 0.4892223E+01 | 0.8276535E-01 | 0.1630853E+00 | -0.2161293E+00 | -0.5304398E-01 |
| 50 | 3.537581 | 0.741544 | -0.269612 | 0.1387249E+00 | 0.4973837E+00 | 0.9241362E+00 | 0.5150456E+01 | 0.8718688E-01 | 0.1896370E+00 | -0.2549280E+00 | -0.6529106E-01 |
| 51 | 3.398686 | 2.133900 | -0.646179 | 0.2186205E+00 | 0.8287896E+00 | 0.2611889E+01 | 0.6596601E+01 | 0.2660248E-01 | 0.3659313E+00 | -0.5246653E+00 | -0.1587339E+00 |
| 52 | -0.154546 | -4.361904 | 0.527369 | 0.2243298E+00 | 0.7867063E+00 | 0.2593354E+01 | 0.7254579E+01 | 0.1754228E-01 | 0.3689187E+00 | -0.5411608E+00 | -0.1722421E+00 |
| 53 | 1.580974 | -3.188709 | -1.542446 | 0.4039299E-01 | 0.1190065E+00 | 0.6804378E-01 | 0.2753504E+01 | 0.1507216E-01 | 0.3348796E-01 | -0.3722429E-01 | -0.3736329E-02 |
| 54 | 0.258171 | -3.712898 | -0.800488 | 0.2084743E+00 | 0.7627121E+00 | 0.2290244E+01 | 0.6622266E+01 | 0.2082362E-01 | 0.3375721E+00 | -0.4844662E+00 | -0.1468941E+00 |
| 55 | 3.380049 | -0.715727 | -0.176744 | 0.1259806E+00 | 0.4721129E+00 | 0.7860810E+00 | 0.4621045E+01 | 0.5896782E-01 | 0.1695878E+00 | -0.2211473E+00 | -0.5155955E-01 |
| 56 | -2.885324 | -0.871252 | 0.460298 | 0.1804841E+00 | 0.7612438E+00 | 0.1877967E+01 | 0.5217802E+01 | 0.4318745E-01 | 0.2923748E+00 | -0.3944386E+00 | -0.1020638E+00 |
| 57 | 3.821239 | 1.895539 | 0.770429 | 0.2233425E+00 | 0.7809639E+00 | 0.2564995E+01 | 0.7254393E+01 | 0.5083737E-02 | 0.3662198E+00 | -0.5371986E+00 | -0.1709788E+00 |
| 58 | -2.928899 | 0.926141 | 0.166675 | 0.8028256E-01 | 0.3369584E+00 | 0.3270644E+00 | 0.3055429E+01 | 0.3132154E-01 | 0.9905776E-01 | -0.1138759E+00 | -0.1481816E-01 |
| 59 | 0.790752 | 2.907602 | 0.246779 | 0.1415018E+00 | 0.6043595E+00 | 0.1148376E+01 | 0.4381148E+01 | 0.1337726E-01 | 0.2110511E+00 | -0.2710123E+00 | -0.5996122E-01 |
| 60 | -2.353188 | -2.687034 | -0.095118 | 0.9725887E-01 | 0.3524638E+00 | 0.4175345E+00 | 0.4021432E+01 | 0.5400872E-01 | 0.1178027E+00 | -0.1474894E+00 | -0.2968673E-01 |
| 61 | 2.243038 | -2.719837 | -1.556632 | 0.3167687E+00 | -0.1571141E+01 | 0.5485781E+01 | -0.6456072E+01 | 0.5865043E-02 | 0.1607848E+00 | -0.7143550E+00 | -0.5535701E+00 |
| 62 | 2.112037 | -2.116273 | 0.545156 | 0.1632141E+00 | 0.6953140E+00 | 0.1554797E+01 | 0.4830904E+01 | 0.3290740E-01 | 0.2558438E+00 | -0.3378591E+00 | -0.8201529E-01 |
| 63 | -3.353074 | -1.924635 | -0.413544 | 0.1300706E+00 | 0.4604327E+00 | 0.8020695E+00 | 0.4997414E+01 | 0.1327777E+00 | 0.1726126E+00 | -0.2301171E+00 | -0.5750448E-01 |
| 64 | -3.265568 | -2.182542 | 1.135778 | 0.2279147E+00 | 0.7868608E+00 | 0.2654197E+01 | 0.7447363E+01 | 0.9174930E-03 | 0.3753117E+00 | -0.5539082E+00 | -0.1785965E+00 |
| 65 | -1.811927 | -1.892618 | 0.714676 | 0.1606382E+00 | 0.5570155E+00 | 0.1253428E+01 | 0.5872557E+01 | 0.8110116E-01 | 0.2291320E+00 | -0.3190101E+00 | -0.8987810E-01 |
| 66 | -3.675558 | -2.575381 | -1.554298 | 0.3361722E+00 | -0.1709503E+01 | 0.6319840E+01 | -0.6551586E+01 | 0.8849992E-02 | 0.1817476E+00 | -0.7908709E+00 | -0.6091233E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 33 | -1.477613 | -2.704625 | 0.209864 | 0.4477581E-01 | 0.1723396E+00 | 0.4057483E-01 | 0.2257531E+01 | -0.3594937E+01 | 0.4493418E-01 | -0.4678347E-01 | -0.1849285E-02 |
| 34 | 1.573121 | -2.912761 | -0.706683 | 0.1395915E-01 | 0.6289076E-01 | 0.3039278E-02 | 0.8867302E+00 | -0.1403267E+01 | 0.1280542E-01 | -0.9888158E-02 | 0.2917266E-02 |
| 46 | -1.454110 | 2.666394 | -0.150785 | 0.4571808E-01 | 0.1645793E+00 | 0.3544287E-01 | 0.2447473E+01 | -0.2834415E+01 | 0.4421336E-01 | -0.4728189E-01 | -0.3068531E-02 |
| 49 | 2.992680 | 0.240482 | 0.265386 | 0.4178381E-01 | 0.1561199E+00 | 0.2585636E-01 | 0.2220760E+01 | -0.1886020E+01 | 0.4046601E-01 | -0.4190205E-01 | -0.1436042E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 39 | 1 | 10 | 1.750906 | 1.750912 | 23 |
| 2 | 42 | 2 | 5 | 1.764169 | 1.764185 | 23 |
| 3 | 59 | 2 | 13 | 1.931610 | 1.931963 | 25 |
| 4 | 37 | 2 | 14 | 1.761295 | 1.761204 | 21 |
| 5 | 30 | 2 | 21 | 2.061019 | 2.061281 | 25 |
| 6 | 41 | 2 | 27 | 1.970634 | 1.970822 | 23 |
| 7 | 56 | 3 | 6 | 1.813263 | 1.813729 | 23 |
| 8 | 58 | 3 | 12 | 2.136355 | 2.136744 | 25 |
| 9 | 52 | 4 | 7 | 1.744245 | 1.744270 | 21 |
| 10 | 35 | 4 | 15 | 1.900891 | 1.901295 | 23 |
| 11 | 40 | 4 | 16 | 2.017526 | 2.018076 | 25 |
| 12 | 54 | 4 | 22 | 1.772882 | 1.773015 | 22 |
| 13 | 36 | 4 | 25 | 2.065284 | 2.065469 | 25 |
| 14 | 60 | 6 | 15 | 2.089747 | 2.090081 | 25 |
| 15 | 64 | 6 | 18 | 1.738042 | 1.738049 | 21 |
| 16 | 63 | 6 | 23 | 1.969564 | 1.970753 | 23 |
| 17 | 65 | 6 | 25 | 1.884800 | 1.885310 | 23 |
| 18 | 45 | 8 | 13 | 1.936623 | 1.937104 | 23 |
| 19 | 50 | 8 | 17 | 1.940940 | 1.941372 | 23 |
| 20 | 57 | 8 | 19 | 1.745652 | 1.745710 | 21 |
| 21 | 51 | 8 | 20 | 1.752056 | 1.752122 | 21 |
| 22 | 44 | 8 | 26 | 2.199998 | 2.200626 | 25 |
| 23 | 38 | 9 | 10 | 1.963916 | 1.964574 | 23 |
| 24 | 61 | 9 | 28 | 0.999690 | 0.999817 | 17 |
| 25 | 62 | 10 | 16 | 1.878704 | 1.879268 | 23 |
| 26 | 55 | 10 | 17 | 2.003844 | 2.004057 | 23 |
| 27 | 43 | 10 | 26 | 1.839209 | 1.839305 | 22 |
| 28 | 32 | 11 | 12 | 1.756384 | 1.756446 | 23 |
| 29 | 47 | 12 | 21 | 1.893332 | 1.893595 | 23 |
| 30 | 31 | 12 | 24 | 1.754228 | 1.754281 | 21 |
| 31 | 48 | 12 | 27 | 1.989108 | 1.989200 | 23 |
| 32 | 53 | 22 | 28 | 1.743154 | 1.747404 | 22 |
| 33 | 66 | 23 | 29 | 0.980480 | 0.980565 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 7073.19 |
| System | 231.99 |
| Elapsed | 7505.34 |
Report data
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