GENERAL INFO
| Title: | /SiMoW Si01Mo02W01O13-3H-iso-2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114668 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H3Mo2O13SiW |
| 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: | -1 |
| 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 | 0.33 |
| System | 0.01 |
| Elapsed | 0.37 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.55 |
| System | 0.02 |
| Elapsed | 0.61 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.66 |
| System | 0.04 |
| Elapsed | 0.74 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.20 |
| System | 0.02 |
| Elapsed | 1.26 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.42 |
| System | 0.02 |
| Elapsed | 0.47 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -115.5955 | eV |
| Kinetic Energy | 135.1324 | eV |
| Coulomb (Steric+OrbInt) Energy | -44.5503 | eV |
| XC Energy | -124.7465 | eV |
| Solvation | -2.3950 | eV |
| Total Bonding Energy | -152.1549 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000032730 |
| Orthogonalized Fragments: | 0.00016969674004 |
| SCF: | 0.00010740292653 |
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 |
|---|---|---|---|
| -1.34791562 | 3.08751354 | 6.21494911 | 7.06931459 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -6.58810855 | -6.53568243 | -7.46370856 | -0.68578247 | -2.31549026 | 7.27389102 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.030671 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.150 | 34.688 | 78.339 | 158.177 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 58.805 | 60.583 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 68.345 | 74.307 | |
| G (kJ.mol-1 // kcal.mol-1) | -14622.1 // -3494.8 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -1.905444 | 0.074685 | -1.347067 |
| O | 1.001269 | 1.561004 | -1.582953 |
| O | 0.897167 | -1.736917 | -1.491767 |
| O | -1.454402 | -2.494161 | 0.356820 |
| O | 2.991715 | -0.179868 | -2.597473 |
| O | 2.979353 | -0.100422 | 0.140892 |
| O | -1.491563 | 2.707453 | -2.330467 |
| O | -1.142219 | 2.545532 | 0.396332 |
| O | -1.642194 | -2.517202 | -2.389133 |
| O | 0.087937 | -0.044738 | 0.240746 |
| O | 1.028973 | -1.166926 | 2.484941 |
| O | -1.460285 | -0.125325 | 2.478011 |
| O | 0.749012 | 1.495057 | 2.377412 |
| Mo | -0.856762 | 1.686238 | -1.086786 |
| Mo | 1.931881 | -0.112102 | -1.230082 |
| W | -0.980211 | -1.605865 | -1.057979 |
| Si | 0.084430 | 0.052497 | 1.900657 |
| H | 0.313236 | 2.245154 | 1.918524 |
| H | 0.676977 | -1.569597 | 3.300967 |
| H | -1.809069 | 0.680303 | 2.903503 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 20 |
| 3,-1 | 23 |
| 3,+1 | 4 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -1.905444 | 0.074685 | -1.347067 | 0.3190166E+03 |
| 2 | 1.001269 | 1.561004 | -1.582953 | 0.3190680E+03 |
| 3 | 0.897167 | -1.736917 | -1.491767 | 0.3190151E+03 |
| 4 | -1.454402 | -2.494161 | 0.356820 | 0.3193559E+03 |
| 5 | 2.991715 | -0.179868 | -2.597473 | 0.3194809E+03 |
| 6 | 2.979353 | -0.100422 | 0.140892 | 0.3195009E+03 |
| 7 | -1.491563 | 2.707453 | -2.330467 | 0.3194859E+03 |
| 8 | -1.142219 | 2.545532 | 0.396332 | 0.3194484E+03 |
| 9 | -1.642194 | -2.517202 | -2.389133 | 0.3193278E+03 |
| 10 | 0.087937 | -0.044738 | 0.240746 | 0.3186297E+03 |
| 11 | 1.028973 | -1.166926 | 2.484941 | 0.3185259E+03 |
| 12 | -1.460285 | -0.125325 | 2.478011 | 0.3185483E+03 |
| 13 | 0.749012 | 1.495057 | 2.377412 | 0.3185761E+03 |
| 14 | -0.856762 | 1.686238 | -1.086786 | 0.1240647E+06 |
| 15 | 1.931881 | -0.112102 | -1.230082 | 0.1240646E+06 |
| 16 | -0.980211 | -1.605865 | -1.057979 | 0.4361415E+07 |
| 17 | 0.084430 | 0.052497 | 1.900657 | 0.1943394E+04 |
| 18 | 0.313236 | 2.245154 | 1.918524 | 0.4585524E+00 |
| 19 | 0.676977 | -1.569597 | 3.300967 | 0.4627155E+00 |
| 20 | -1.809069 | 0.680303 | 2.903503 | 0.4632429E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 21 | -0.428908 | -0.797420 | -0.375242 | 0.6171621E-01 | 0.2427883E+00 | 0.1584294E+00 | 0.2735588E+01 | 0.1786643E-02 | 0.6813843E-01 | -0.7557977E-01 | -0.7441343E-02 |
| 22 | -1.337846 | -2.098122 | -1.777592 | 0.2393540E+00 | 0.9107134E+00 | 0.3165431E+01 | 0.6981774E+01 | 0.2642133E-01 | 0.4167187E+00 | -0.6057591E+00 | -0.1890404E+00 |
| 23 | -1.238065 | -2.088568 | -0.291055 | 0.2453477E+00 | 0.8678882E+00 | 0.3175885E+01 | 0.7634595E+01 | 0.1259713E-02 | 0.4207303E+00 | -0.6244886E+00 | -0.2037583E+00 |
| 25 | 0.085555 | 0.012020 | 1.214482 | 0.1334520E+00 | 0.7028616E+00 | 0.1492796E+01 | 0.3416789E+01 | 0.5863576E-02 | 0.2172074E+00 | -0.2586993E+00 | -0.4149196E-01 |
| 26 | -0.552832 | -0.000936 | 2.144246 | 0.1384196E+00 | 0.7070200E+00 | 0.1580492E+01 | 0.3610028E+01 | 0.9229893E-01 | 0.2241851E+00 | -0.2716152E+00 | -0.4743009E-01 |
| 27 | -0.370818 | 0.796169 | -0.396305 | 0.4915788E-01 | 0.1934986E+00 | 0.9387415E-01 | 0.2349221E+01 | 0.1320141E-01 | 0.5119022E-01 | -0.5400579E-01 | -0.2815574E-02 |
| 29 | 2.498490 | -0.148330 | -1.960911 | 0.2305739E+00 | 0.8582970E+00 | 0.2871972E+01 | 0.6960801E+01 | 0.2198750E-01 | 0.3919843E+00 | -0.5693943E+00 | -0.1774100E+00 |
| 30 | -1.459370 | -0.705250 | -1.201153 | 0.1436073E+00 | 0.5499708E+00 | 0.1061487E+01 | 0.4934400E+01 | 0.5107733E-01 | 0.2047358E+00 | -0.2719789E+00 | -0.6724310E-01 |
| 31 | 1.428565 | 0.763623 | -1.402745 | 0.1327910E+00 | 0.5065476E+00 | 0.8830552E+00 | 0.4701908E+01 | 0.4652325E-01 | 0.1836638E+00 | -0.2406907E+00 | -0.5702688E-01 |
| 32 | -1.727028 | 0.500959 | 2.806762 | 0.3369584E+00 | -0.1769456E+01 | 0.6469729E+01 | -0.6354294E+01 | 0.7332896E-02 | 0.1735758E+00 | -0.7895156E+00 | -0.6159398E+00 |
| 33 | -1.396091 | 0.827450 | -1.212641 | 0.1353677E+00 | 0.5117135E+00 | 0.9112378E+00 | 0.4805934E+01 | 0.5321698E-01 | 0.1877548E+00 | -0.2475813E+00 | -0.5982644E-01 |
| 34 | -1.008602 | 2.146194 | -0.291799 | 0.2284963E+00 | 0.7950155E+00 | 0.2695754E+01 | 0.7402351E+01 | 0.3263252E-02 | 0.3777102E+00 | -0.5566666E+00 | -0.1789564E+00 |
| 35 | -0.237009 | 2.232157 | 1.319599 | 0.1715258E-01 | 0.6370208E-01 | 0.1052074E-01 | 0.1234076E+01 | 0.1458048E+00 | 0.1389256E-01 | -0.1185961E-01 | 0.2032957E-02 |
| 37 | 0.982708 | -0.075312 | -0.464674 | 0.5042810E-01 | 0.2016599E+00 | 0.1022714E+00 | 0.2352058E+01 | 0.1084479E-01 | 0.5337314E-01 | -0.5633131E-01 | -0.2958163E-02 |
| 39 | 0.124558 | 1.605575 | -1.336491 | 0.1395788E+00 | 0.5295434E+00 | 0.9817176E+00 | 0.4887396E+01 | 0.4729621E-01 | 0.1960943E+00 | -0.2598027E+00 | -0.6370840E-01 |
| 40 | 1.373235 | -0.960695 | -1.355368 | 0.1339977E+00 | 0.5085679E+00 | 0.8947223E+00 | 0.4754372E+01 | 0.5243109E-01 | 0.1855080E+00 | -0.2438740E+00 | -0.5836603E-01 |
| 41 | 0.020669 | -1.661537 | -1.278069 | 0.1468257E+00 | 0.5612591E+00 | 0.1113332E+01 | 0.5017106E+01 | 0.5092989E-01 | 0.2108722E+00 | -0.2814296E+00 | -0.7055743E-01 |
| 42 | 0.752980 | -1.476362 | 3.117376 | 0.3369429E+00 | -0.1775990E+01 | 0.6478363E+01 | -0.6330428E+01 | 0.7091023E-02 | 0.1724507E+00 | -0.7888989E+00 | -0.6164482E+00 |
| 43 | -1.196419 | 2.232232 | -1.751423 | 0.2315004E+00 | 0.8588881E+00 | 0.2888339E+01 | 0.7002659E+01 | 0.1850815E-01 | 0.3937522E+00 | -0.5727824E+00 | -0.1790302E+00 |
| 44 | 0.461525 | -0.454073 | 2.156595 | 0.1416684E+00 | 0.7311243E+00 | 0.1701365E+01 | 0.3628637E+01 | 0.8859002E-01 | 0.2323951E+00 | -0.2820090E+00 | -0.4961399E-01 |
| 45 | 0.345386 | 0.657495 | 2.084072 | 0.1391362E+00 | 0.7069919E+00 | 0.1588424E+01 | 0.3641377E+01 | 0.8389649E-01 | 0.2250997E+00 | -0.2734513E+00 | -0.4835167E-01 |
| 46 | 2.494345 | -0.105970 | -0.495052 | 0.2358570E+00 | 0.8137131E+00 | 0.2874149E+01 | 0.7624707E+01 | 0.5779292E-02 | 0.3941323E+00 | -0.5848364E+00 | -0.1907041E+00 |
| 47 | 0.409452 | 2.074289 | 2.020449 | 0.3326603E+00 | -0.1729212E+01 | 0.6233039E+01 | -0.6364533E+01 | 0.6186499E-02 | 0.1703658E+00 | -0.7730347E+00 | -0.6026689E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 24 | -0.820125 | 0.207937 | -0.615578 | 0.3130938E-01 | 0.1211354E+00 | 0.1845050E-01 | 0.1769292E+01 | -0.2897326E+01 | 0.2911939E-01 | -0.2795494E-01 | 0.1164452E-02 |
| 28 | -0.280909 | 1.442356 | 1.033787 | 0.1046166E-01 | 0.4067198E-01 | 0.1353392E-02 | 0.8478496E+00 | -0.1472474E+01 | 0.8215486E-02 | -0.6262976E-02 | 0.1952510E-02 |
| 36 | 0.612108 | -0.729941 | -0.691525 | 0.3125938E-01 | 0.1213465E+00 | 0.1843334E-01 | 0.1761516E+01 | -0.2869735E+01 | 0.2913083E-01 | -0.2792503E-01 | 0.1205801E-02 |
| 38 | 0.516072 | 0.703790 | -0.708014 | 0.2903661E-01 | 0.1118789E+00 | 0.1768501E-01 | 0.1689565E+01 | -0.6613013E+01 | 0.2652259E-01 | -0.2507546E-01 | 0.1447131E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 33 | 1 | 3 | 1.940254 | 1.940874 | 23 |
| 2 | 30 | 1 | 4 | 1.940071 | 1.940617 | 23 |
| 3 | 39 | 2 | 3 | 1.927212 | 1.927777 | 23 |
| 4 | 31 | 2 | 6 | 1.946752 | 1.947358 | 23 |
| 5 | 43 | 3 | 10 | 1.729912 | 1.729926 | 21 |
| 6 | 34 | 3 | 11 | 1.737674 | 1.737728 | 21 |
| 7 | 27 | 3 | 13 | 2.377200 | 2.377623 | 27 |
| 8 | 41 | 4 | 5 | 1.931294 | 1.931813 | 23 |
| 9 | 23 | 4 | 7 | 1.736543 | 1.736599 | 21 |
| 10 | 22 | 4 | 12 | 1.743768 | 1.743776 | 21 |
| 11 | 21 | 4 | 13 | 2.294503 | 2.294846 | 27 |
| 12 | 40 | 5 | 6 | 1.944000 | 1.944617 | 23 |
| 13 | 29 | 6 | 8 | 1.731357 | 1.731372 | 21 |
| 14 | 46 | 6 | 9 | 1.725371 | 1.725428 | 21 |
| 15 | 37 | 6 | 13 | 2.359662 | 2.360131 | 27 |
| 16 | 35 | 11 | 18 | 2.127356 | 2.184764 | 27 |
| 17 | 25 | 13 | 14 | 1.662760 | 1.662760 | 20 |
| 18 | 44 | 14 | 15 | 1.649406 | 1.650171 | 20 |
| 19 | 26 | 14 | 16 | 1.658645 | 1.659462 | 21 |
| 20 | 45 | 14 | 17 | 1.658296 | 1.659072 | 21 |
| 21 | 42 | 15 | 19 | 0.975676 | 0.975915 | 18 |
| 22 | 32 | 16 | 20 | 0.975567 | 0.975800 | 18 |
| 23 | 47 | 17 | 18 | 0.981390 | 0.981540 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 1964.26 |
| System | 322.87 |
| Elapsed | 2387.06 |
Report data
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