GENERAL INFO
| Title: | /AsMoW As01Mo03W02O19-0H-iso-64 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115738 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | AsMo3O19W2 |
| 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 | 1.49 |
| System | 0.06 |
| Elapsed | 2.77 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.57 |
| System | 0.08 |
| Elapsed | 2.24 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 2.66 |
| System | 0.09 |
| Elapsed | 3.22 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.99 |
| System | 0.06 |
| Elapsed | 1.48 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -160.8200 | eV |
| Kinetic Energy | 202.9340 | eV |
| Coulomb (Steric+OrbInt) Energy | -65.9885 | eV |
| XC Energy | -174.9129 | eV |
| Solvation | -12.6210 | eV |
| Total Bonding Energy | -211.4083 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000037579 |
| Orthogonalized Fragments: | 0.00025717749630 |
| SCF: | 0.00013966712817 |
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 |
|---|---|---|---|
| -0.68359418 | -1.39301882 | -0.45672335 | 1.61752857 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -13.29036562 | 24.38007550 | 5.92160933 | -29.02340972 | -1.77646374 | 42.31377534 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.684630 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.700 | 37.788 | 110.878 | 195.366 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 55.595 | 57.373 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 95.484 | 101.446 | |
| G (kJ.mol-1 // kcal.mol-1) | -20399 // -4875.5 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -2.583901 | 2.814543 | 1.754995 |
| O | 2.166093 | 1.265962 | -0.051579 |
| O | 1.166919 | -3.791109 | 1.533372 |
| O | -1.498996 | -0.935149 | 1.508424 |
| O | 1.543362 | 4.012315 | 0.302014 |
| O | -3.782137 | 3.170742 | -0.719681 |
| O | 4.273158 | -0.627777 | 0.193514 |
| O | -0.973635 | -2.821021 | -0.288408 |
| O | 0.869873 | -4.831208 | -1.007908 |
| O | -1.003242 | 3.235118 | -0.795303 |
| O | -2.991936 | 0.547234 | -0.125998 |
| O | 1.066934 | -1.034964 | 0.605180 |
| O | -3.744253 | -2.185689 | -0.394208 |
| O | -1.807310 | -0.951370 | -2.045721 |
| O | 2.298164 | -2.408915 | -0.934892 |
| O | 1.314277 | 2.795759 | -2.227296 |
| O | 0.521471 | 0.365045 | 3.082877 |
| O | 3.003897 | -0.147029 | -2.280169 |
| O | -0.410734 | 1.310564 | 0.489237 |
| Mo | 0.828352 | -3.336792 | -0.112850 |
| Mo | 0.889265 | 2.649799 | -0.549091 |
| Mo | -2.260475 | -1.291742 | -0.400244 |
| W | -2.458127 | 2.344581 | 0.075772 |
| W | 2.721748 | -0.504863 | -0.592302 |
| As | -0.013569 | -0.034236 | 1.575264 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 25 |
| 3,-1 | 29 |
| 3,+1 | 5 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -2.583901 | 2.814543 | 1.754995 | 0.3192938E+03 |
| 2 | 2.166093 | 1.265962 | -0.051579 | 0.3188863E+03 |
| 3 | 1.166919 | -3.791109 | 1.533372 | 0.3194185E+03 |
| 4 | -1.498996 | -0.935149 | 1.508424 | 0.3191110E+03 |
| 5 | 1.543362 | 4.012315 | 0.302014 | 0.3194502E+03 |
| 6 | -3.782137 | 3.170742 | -0.719681 | 0.3192796E+03 |
| 7 | 4.273158 | -0.627777 | 0.193514 | 0.3193177E+03 |
| 8 | -0.973635 | -2.821021 | -0.288408 | 0.3189499E+03 |
| 9 | 0.869873 | -4.831208 | -1.007908 | 0.3194102E+03 |
| 10 | -1.003242 | 3.235118 | -0.795303 | 0.3189827E+03 |
| 11 | -2.991936 | 0.547234 | -0.125998 | 0.3188867E+03 |
| 12 | 1.066934 | -1.034964 | 0.605180 | 0.3189723E+03 |
| 13 | -3.744253 | -2.185689 | -0.394208 | 0.3194681E+03 |
| 14 | -1.807310 | -0.951370 | -2.045721 | 0.3194526E+03 |
| 15 | 2.298164 | -2.408915 | -0.934892 | 0.3189825E+03 |
| 16 | 1.314277 | 2.795759 | -2.227296 | 0.3194550E+03 |
| 17 | 0.521471 | 0.365045 | 3.082877 | 0.3193272E+03 |
| 18 | 3.003897 | -0.147029 | -2.280169 | 0.3193128E+03 |
| 19 | -0.410734 | 1.310564 | 0.489237 | 0.3189757E+03 |
| 20 | 0.828352 | -3.336792 | -0.112850 | 0.1240650E+06 |
| 21 | 0.889265 | 2.649799 | -0.549091 | 0.1240648E+06 |
| 22 | -2.260475 | -1.291742 | -0.400244 | 0.1240647E+06 |
| 23 | -2.458127 | 2.344581 | 0.075772 | 0.4361416E+07 |
| 24 | 2.721748 | -0.504863 | -0.592302 | 0.4361415E+07 |
| 25 | -0.013569 | -0.034236 | 1.575264 | 0.4276108E+05 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 26 | -1.835767 | -1.088987 | 0.583108 | 0.9665729E-01 | 0.3631615E+00 | 0.4253623E+00 | 0.3862819E+01 | 0.6071599E-02 | 0.1189781E+00 | -0.1471657E+00 | -0.2818768E-01 |
| 27 | -3.055592 | -1.770873 | -0.397895 | 0.2312561E+00 | 0.8049516E+00 | 0.2756903E+01 | 0.7458737E+01 | 0.2623617E-01 | 0.3843220E+00 | -0.5674061E+00 | -0.1830841E+00 |
| 29 | -2.623292 | -0.318696 | -0.246339 | 0.1140896E+00 | 0.4668830E+00 | 0.6804551E+00 | 0.3961096E+01 | 0.1177841E-01 | 0.1548709E+00 | -0.1930209E+00 | -0.3815010E-01 |
| 31 | -1.569138 | -2.081531 | -0.330473 | 0.1127379E+00 | 0.4624798E+00 | 0.6645694E+00 | 0.3920156E+01 | 0.1479175E-01 | 0.1526213E+00 | -0.1896227E+00 | -0.3700139E-01 |
| 32 | -2.014707 | -1.107789 | -1.280269 | 0.2267125E+00 | 0.8124949E+00 | 0.2708948E+01 | 0.7149106E+01 | 0.3399165E-01 | 0.3774413E+00 | -0.5517589E+00 | -0.1743176E+00 |
| 33 | -1.672657 | 2.807091 | -0.379728 | 0.1538377E+00 | 0.5830742E+00 | 0.1230556E+01 | 0.5219879E+01 | 0.6458743E-01 | 0.2239947E+00 | -0.3022209E+00 | -0.7822618E-01 |
| 36 | -0.728190 | -0.467533 | 1.534777 | 0.1697438E+00 | 0.4248124E+00 | 0.1008272E+01 | 0.8441231E+01 | 0.2849648E-01 | 0.2202162E+00 | -0.3342293E+00 | -0.1140131E+00 |
| 37 | -0.119996 | -3.047025 | -0.204001 | 0.1522420E+00 | 0.6151692E+00 | 0.1252029E+01 | 0.4862312E+01 | 0.3673630E-01 | 0.2271592E+00 | -0.3005262E+00 | -0.7336693E-01 |
| 38 | -0.113346 | 2.936320 | -0.660418 | 0.1188702E+00 | 0.4470725E+00 | 0.6891714E+00 | 0.4429519E+01 | 0.5835130E-01 | 0.1570253E+00 | -0.2022824E+00 | -0.4525714E-01 |
| 39 | -0.196187 | 0.614104 | 1.052966 | 0.1560750E+00 | 0.3737905E+00 | 0.8137960E+00 | 0.8340791E+01 | 0.2864252E-01 | 0.1922029E+00 | -0.2909583E+00 | -0.9875531E-01 |
| 40 | 0.233087 | 1.940460 | 0.002145 | 0.8350510E-01 | 0.3288240E+00 | 0.3231612E+00 | 0.3343269E+01 | 0.8549033E-01 | 0.1006101E+00 | -0.1190142E+00 | -0.1840413E-01 |
| 41 | 0.247825 | 0.160904 | 2.310579 | 0.2068624E+00 | 0.5823059E+00 | 0.1672015E+01 | 0.8562444E+01 | 0.2315784E-02 | 0.3047994E+00 | -0.4640223E+00 | -0.1592229E+00 |
| 42 | 0.511262 | -0.506733 | 1.105942 | 0.1596663E+00 | 0.3874626E+00 | 0.8682213E+00 | 0.8357419E+01 | 0.2330315E-01 | 0.1995016E+00 | -0.3021375E+00 | -0.1026359E+00 |
| 43 | 0.934374 | -2.144638 | 0.259809 | 0.4137846E-01 | 0.1720716E+00 | 0.6833140E-01 | 0.1982415E+01 | 0.6981802E-01 | 0.4289183E-01 | -0.4276575E-01 | 0.1260808E-03 |
| 44 | 0.851296 | -4.135212 | -0.590826 | 0.2241373E+00 | 0.8234013E+00 | 0.2674545E+01 | 0.6921365E+01 | 0.1623317E-01 | 0.3746944E+00 | -0.5435385E+00 | -0.1688441E+00 |
| 45 | 1.009996 | -3.580588 | 0.768682 | 0.2261660E+00 | 0.7945958E+00 | 0.2651340E+01 | 0.7280802E+01 | 0.2752485E-02 | 0.3734866E+00 | -0.5483242E+00 | -0.1748376E+00 |
| 46 | 1.114687 | 2.726464 | -1.448551 | 0.2279291E+00 | 0.8242517E+00 | 0.2759945E+01 | 0.7110273E+01 | 0.3451257E-01 | 0.3815692E+00 | -0.5570755E+00 | -0.1755063E+00 |
| 47 | 1.239539 | 3.380078 | -0.093462 | 0.2297698E+00 | 0.8079218E+00 | 0.2743418E+01 | 0.7351887E+01 | 0.2410835E-01 | 0.3821432E+00 | -0.5623060E+00 | -0.1801628E+00 |
| 48 | 1.599438 | -2.832026 | -0.535271 | 0.1416714E+00 | 0.5361611E+00 | 0.1015599E+01 | 0.4948285E+01 | 0.5948557E-01 | 0.1999051E+00 | -0.2657699E+00 | -0.6586481E-01 |
| 50 | 1.548818 | 1.905793 | -0.296254 | 0.1296865E+00 | 0.5282405E+00 | 0.8940957E+00 | 0.4334501E+01 | 0.1225850E-01 | 0.1834426E+00 | -0.2348250E+00 | -0.5138243E-01 |
| 51 | 1.848369 | -0.756447 | 0.041916 | 0.9293325E-01 | 0.3742710E+00 | 0.4207603E+00 | 0.3510580E+01 | 0.1008751E+00 | 0.1171247E+00 | -0.1406816E+00 | -0.2355693E-01 |
| 52 | 2.478457 | -1.511506 | -0.756394 | 0.1302754E+00 | 0.5000482E+00 | 0.8672247E+00 | 0.4613584E+01 | 0.5312737E-01 | 0.1794670E+00 | -0.2339219E+00 | -0.5445492E-01 |
| 53 | 2.872308 | -0.312304 | -1.506706 | 0.2373581E+00 | 0.8750095E+00 | 0.3055666E+01 | 0.7165951E+01 | 0.2961846E-01 | 0.4070964E+00 | -0.5954405E+00 | -0.1883440E+00 |
| 54 | 2.407691 | 0.433043 | -0.312837 | 0.1429518E+00 | 0.5837782E+00 | 0.1123515E+01 | 0.4613330E+01 | 0.6039821E-02 | 0.2095114E+00 | -0.2730783E+00 | -0.6356687E-01 |
| 55 | -1.402533 | 1.792365 | 0.303137 | 0.5415824E-01 | 0.2212100E+00 | 0.1240568E+00 | 0.2414994E+01 | 0.1733504E-01 | 0.5912753E-01 | -0.6295256E-01 | -0.3825034E-02 |
| 56 | 3.563333 | -0.571416 | -0.167485 | 0.2405176E+00 | 0.8560156E+00 | 0.3049520E+01 | 0.7488178E+01 | 0.1913875E-01 | 0.4097525E+00 | -0.6055011E+00 | -0.1957486E+00 |
| 57 | -2.527039 | 2.600012 | 0.985299 | 0.2376050E+00 | 0.8466804E+00 | 0.2976680E+01 | 0.7418561E+01 | 0.2135243E-02 | 0.4028280E+00 | -0.5939859E+00 | -0.1911579E+00 |
| 58 | -3.172868 | 2.791495 | -0.354072 | 0.2344684E+00 | 0.8795854E+00 | 0.3001974E+01 | 0.6984614E+01 | 0.1839499E-01 | 0.4025794E+00 | -0.5852625E+00 | -0.1826831E+00 |
| 59 | -2.726018 | 1.380169 | -0.033027 | 0.1612841E+00 | 0.6507385E+00 | 0.1435823E+01 | 0.5060492E+01 | 0.4231533E-01 | 0.2456671E+00 | -0.3286496E+00 | -0.8298249E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 28 | 1.029128 | 0.593664 | 0.527749 | 0.1482068E-01 | 0.6013928E-01 | 0.3067919E-02 | 0.1024634E+01 | -0.1507392E+01 | 0.1259074E-01 | -0.1014667E-01 | 0.2444076E-02 |
| 30 | -1.570382 | 0.319288 | 0.468467 | 0.1233376E-01 | 0.5158918E-01 | 0.1752867E-02 | 0.8794548E+00 | -0.1254492E+01 | 0.1048863E-01 | -0.8079961E-02 | 0.2408667E-02 |
| 34 | -0.948522 | 2.210964 | -0.064960 | 0.3704416E-01 | 0.1556690E+00 | 0.3245771E-01 | 0.1822261E+01 | -0.3712159E+01 | 0.3776440E-01 | -0.3661155E-01 | 0.1152850E-02 |
| 35 | -0.390615 | -1.571826 | 0.452115 | 0.1108374E-01 | 0.4602086E-01 | 0.1467074E-02 | 0.8250286E+00 | -0.1301513E+01 | 0.9252166E-02 | -0.6999116E-02 | 0.2253050E-02 |
| 49 | 1.388606 | -2.014213 | -0.055987 | 0.3276632E-01 | 0.1364326E+00 | 0.2056451E-01 | 0.1694628E+01 | -0.2055342E+01 | 0.3237221E-01 | -0.3063626E-01 | 0.1735944E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 57 | 1 | 10 | 1.748278 | 1.748335 | 24 |
| 2 | 45 | 2 | 5 | 1.741000 | 1.741057 | 24 |
| 3 | 37 | 2 | 13 | 1.882551 | 1.883033 | 24 |
| 4 | 44 | 2 | 14 | 1.742450 | 1.742488 | 23 |
| 5 | 43 | 2 | 18 | 2.422994 | 2.424357 | 27 |
| 6 | 48 | 2 | 21 | 1.922772 | 1.923327 | 25 |
| 7 | 50 | 3 | 4 | 1.947514 | 1.948228 | 25 |
| 8 | 54 | 3 | 12 | 1.933121 | 1.933739 | 26 |
| 9 | 47 | 4 | 7 | 1.734552 | 1.734604 | 24 |
| 10 | 38 | 4 | 16 | 1.996197 | 1.997405 | 24 |
| 11 | 46 | 4 | 22 | 1.737329 | 1.737370 | 22 |
| 12 | 40 | 4 | 25 | 2.135807 | 2.137272 | 25 |
| 13 | 26 | 6 | 8 | 2.085671 | 2.087431 | 25 |
| 14 | 36 | 6 | 15 | 1.738565 | 1.738711 | 24 |
| 15 | 31 | 8 | 13 | 2.001789 | 2.002601 | 25 |
| 16 | 29 | 8 | 17 | 1.998019 | 1.998887 | 25 |
| 17 | 27 | 8 | 19 | 1.732274 | 1.732352 | 22 |
| 18 | 32 | 8 | 20 | 1.740347 | 1.740403 | 22 |
| 19 | 58 | 9 | 10 | 1.751653 | 1.751670 | 25 |
| 20 | 33 | 10 | 16 | 1.915338 | 1.915820 | 25 |
| 21 | 59 | 10 | 17 | 1.885767 | 1.886243 | 25 |
| 22 | 55 | 10 | 25 | 2.330658 | 2.331918 | 27 |
| 23 | 56 | 11 | 12 | 1.743413 | 1.743462 | 24 |
| 24 | 51 | 12 | 18 | 2.110303 | 2.111875 | 25 |
| 25 | 52 | 12 | 21 | 1.980456 | 1.981389 | 24 |
| 26 | 53 | 12 | 24 | 1.748299 | 1.748314 | 22 |
| 27 | 42 | 15 | 18 | 1.763521 | 1.763739 | 23 |
| 28 | 41 | 15 | 23 | 1.648815 | 1.648824 | 21 |
| 29 | 39 | 15 | 25 | 1.773607 | 1.773761 | 24 |
Timing
| Factor | |
|---|---|
| Cpu | 53851.45 |
| System | 335.92 |
| Elapsed | 54583.77 |
Report data
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