GENERAL INFO
| Title: | /SiMoW Si01Mo02W01O13-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114682 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2Mo2O13SiW |
| 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 | 0.34 |
| System | 0.01 |
| Elapsed | 0.37 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.58 |
| System | 0.00 |
| Elapsed | 0.61 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.69 |
| System | 0.02 |
| Elapsed | 0.73 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.18 |
| System | 0.04 |
| Elapsed | 1.26 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.43 |
| System | 0.01 |
| Elapsed | 0.47 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -111.3402 | eV |
| Kinetic Energy | 134.2790 | eV |
| Coulomb (Steric+OrbInt) Energy | -40.0187 | eV |
| XC Energy | -127.4738 | eV |
| Solvation | -7.2248 | eV |
| Total Bonding Energy | -151.7786 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000032684 |
| Orthogonalized Fragments: | 0.00017716149650 |
| SCF: | 0.00010426592656 |
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 |
|---|---|---|---|
| 2.67265788 | -2.10877488 | -2.24201954 | 4.07635662 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1.58830257 | 1.51335069 | 6.29178429 | 15.04506829 | -4.29447106 | -13.45676572 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.750509 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.146 | 34.628 | 77.695 | 157.469 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 52.229 | 54.006 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 67.878 | 73.840 | |
| G (kJ.mol-1 // kcal.mol-1) | -14612.4 // -3492.4 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -1.924332 | 0.112420 | -1.348227 |
| O | 1.058913 | 1.605420 | -1.546486 |
| O | 0.914591 | -1.763640 | -1.373616 |
| O | -1.500015 | -2.448015 | 0.400244 |
| O | 2.915192 | -0.216990 | -2.574391 |
| O | 3.028433 | -0.097738 | 0.171679 |
| O | -1.383038 | 2.615517 | -2.464439 |
| O | -1.159283 | 2.666201 | 0.294480 |
| O | -1.617785 | -2.479360 | -2.352336 |
| O | 0.066451 | 0.046540 | 0.193748 |
| O | 1.053228 | -1.001830 | 2.489395 |
| O | -1.485816 | 0.088001 | 2.491571 |
| O | 0.853014 | 1.588311 | 2.237931 |
| W | -0.813951 | 1.675917 | -1.102681 |
| Mo | -0.985714 | -1.580941 | -1.001536 |
| Mo | 1.920112 | -0.112535 | -1.151198 |
| Si | -0.017520 | 0.174899 | 1.933472 |
| H | 0.351737 | 2.337961 | 1.854878 |
| H | 0.537383 | -1.702740 | 2.930411 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 19 |
| 3,+1 | 5 |
| 3,-1 | 23 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -1.924332 | 0.112420 | -1.348227 | 0.3190220E+03 |
| 2 | 1.058913 | 1.605420 | -1.546486 | 0.3190175E+03 |
| 3 | 0.914591 | -1.763640 | -1.373616 | 0.3190741E+03 |
| 4 | -1.500015 | -2.448015 | 0.400244 | 0.3194948E+03 |
| 5 | 2.915192 | -0.216990 | -2.574391 | 0.3194501E+03 |
| 6 | 3.028433 | -0.097738 | 0.171679 | 0.3194898E+03 |
| 7 | -1.383038 | 2.615517 | -2.464439 | 0.3193059E+03 |
| 8 | -1.159283 | 2.666201 | 0.294480 | 0.3193146E+03 |
| 9 | -1.617785 | -2.479360 | -2.352336 | 0.3194447E+03 |
| 10 | 0.066451 | 0.046540 | 0.193748 | 0.3187066E+03 |
| 11 | 1.053228 | -1.001830 | 2.489395 | 0.3185887E+03 |
| 12 | -1.485816 | 0.088001 | 2.491571 | 0.3188356E+03 |
| 13 | 0.853014 | 1.588311 | 2.237931 | 0.3185910E+03 |
| 14 | -0.813951 | 1.675917 | -1.102681 | 0.4361415E+07 |
| 15 | -0.985714 | -1.580941 | -1.001536 | 0.1240646E+06 |
| 16 | 1.920112 | -0.112535 | -1.151198 | 0.1240646E+06 |
| 17 | -0.017520 | 0.174899 | 1.933472 | 0.1943499E+04 |
| 18 | 0.351737 | 2.337961 | 1.854878 | 0.4658801E+00 |
| 19 | 0.537383 | -1.702740 | 2.930411 | 0.4701273E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 20 | -0.865151 | -0.061509 | -0.644641 | 0.3457141E-01 | 0.1338916E+00 | 0.2330254E-01 | 0.1888230E+01 | -0.3283212E+01 | 0.3284936E-01 | -0.3222582E-01 | 0.6235441E-03 |
| 21 | 0.491005 | -0.781290 | -0.655961 | 0.3282470E-01 | 0.1272073E+00 | 0.2229652E-01 | 0.1822926E+01 | -0.5043803E+01 | 0.3086327E-01 | -0.2992473E-01 | 0.9385433E-03 |
| 30 | -0.254015 | 1.572649 | 0.968386 | 0.1002131E-01 | 0.3905671E-01 | 0.1163835E-02 | 0.8218476E+00 | -0.1379035E+01 | 0.7846896E-02 | -0.5929615E-02 | 0.1917282E-02 |
| 33 | 0.642438 | 0.683373 | -0.735781 | 0.3357929E-01 | 0.1284677E+00 | 0.2105361E-01 | 0.1874728E+01 | -0.2997033E+01 | 0.3144637E-01 | -0.3077581E-01 | 0.6705566E-03 |
| 40 | 1.750877 | -0.487231 | 1.126499 | 0.5431969E-02 | 0.2257997E-01 | 0.6029046E-03 | 0.5122540E+00 | -0.3220162E+01 | 0.4245273E-02 | -0.2845554E-02 | 0.1399719E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 22 | 0.018029 | -1.661496 | -1.187767 | 0.1346933E+00 | 0.5002367E+00 | 0.8903251E+00 | 0.4875444E+01 | 0.5813445E-01 | 0.1849926E+00 | -0.2449260E+00 | -0.5993343E-01 |
| 23 | 1.377471 | -0.975078 | -1.257556 | 0.1344370E+00 | 0.4995970E+00 | 0.8862792E+00 | 0.4866218E+01 | 0.5877346E-01 | 0.1845640E+00 | -0.2442288E+00 | -0.5966476E-01 |
| 24 | 1.878542 | -0.545770 | 1.209696 | 0.5452565E-02 | 0.2251049E-01 | 0.7501445E-03 | 0.5170862E+00 | 0.1917683E+01 | 0.4236743E-02 | -0.2845863E-02 | 0.1390880E-02 |
| 25 | 0.183371 | 1.625267 | -1.328000 | 0.1496961E+00 | 0.5634381E+00 | 0.1148827E+01 | 0.5161604E+01 | 0.5767640E-01 | 0.2150832E+00 | -0.2893069E+00 | -0.7422366E-01 |
| 26 | 0.962987 | -0.028170 | -0.452343 | 0.5983323E-01 | 0.2298691E+00 | 0.1448413E+00 | 0.2743910E+01 | 0.6275279E-02 | 0.6459237E-01 | -0.7171745E-01 | -0.7125083E-02 |
| 27 | -1.322851 | -2.059162 | -1.724430 | 0.2247156E+00 | 0.8563432E+00 | 0.2766065E+01 | 0.6683758E+01 | 0.2721102E-01 | 0.3812068E+00 | -0.5483278E+00 | -0.1671210E+00 |
| 28 | -1.262222 | -2.046666 | -0.250396 | 0.2347298E+00 | 0.8138863E+00 | 0.2851711E+01 | 0.7562459E+01 | 0.8973569E-02 | 0.3921053E+00 | -0.5807390E+00 | -0.1886337E+00 |
| 29 | -1.465573 | -0.681070 | -1.172826 | 0.1277465E+00 | 0.4736357E+00 | 0.7882469E+00 | 0.4714296E+01 | 0.6145611E-01 | 0.1719751E+00 | -0.2255412E+00 | -0.5356614E-01 |
| 31 | -0.212912 | 2.331227 | 1.221981 | 0.1521191E-01 | 0.5610423E-01 | 0.7750145E-02 | 0.1147072E+01 | 0.1600802E+00 | 0.1203219E-01 | -0.1003832E-01 | 0.1993871E-02 |
| 32 | -0.358411 | 0.831865 | -0.423551 | 0.6836916E-01 | 0.2625874E+00 | 0.1946331E+00 | 0.2999897E+01 | 0.5357293E-02 | 0.7658686E-01 | -0.8752687E-01 | -0.1094001E-01 |
| 34 | 1.452678 | 0.786283 | -1.346495 | 0.1288870E+00 | 0.4820993E+00 | 0.8116988E+00 | 0.4700655E+01 | 0.5762542E-01 | 0.1747741E+00 | -0.2290235E+00 | -0.5424932E-01 |
| 35 | -1.121035 | 2.182335 | -1.838851 | 0.2355653E+00 | 0.9071958E+00 | 0.3087227E+01 | 0.6824920E+01 | 0.2563908E-01 | 0.4091801E+00 | -0.5915612E+00 | -0.1823811E+00 |
| 36 | -1.000911 | 2.212616 | -0.345752 | 0.2386232E+00 | 0.8505259E+00 | 0.3006805E+01 | 0.7437837E+01 | 0.4448022E-02 | 0.4053407E+00 | -0.5980499E+00 | -0.1927092E+00 |
| 37 | -0.443553 | -0.739354 | -0.380095 | 0.6269592E-01 | 0.2415373E+00 | 0.1620839E+00 | 0.2822892E+01 | 0.9155638E-02 | 0.6866597E-01 | -0.7694761E-01 | -0.8281636E-02 |
| 38 | -0.632590 | 0.138265 | 2.165582 | 0.1683402E+00 | 0.1048564E+01 | 0.2803363E+01 | 0.3372859E+01 | 0.4863234E-02 | 0.3221213E+00 | -0.3821018E+00 | -0.5998043E-01 |
| 39 | -1.393536 | 0.836540 | -1.222632 | 0.1473673E+00 | 0.5526412E+00 | 0.1102453E+01 | 0.5126708E+01 | 0.6243505E-01 | 0.2101581E+00 | -0.2821559E+00 | -0.7199782E-01 |
| 41 | 0.017490 | 0.123507 | 1.220511 | 0.1073563E+00 | 0.4970100E+00 | 0.7768312E+00 | 0.3362231E+01 | 0.9405372E-02 | 0.1524626E+00 | -0.1806727E+00 | -0.2821010E-01 |
| 42 | 0.411489 | -0.317798 | 2.163837 | 0.1299287E+00 | 0.6320293E+00 | 0.1311348E+01 | 0.3633997E+01 | 0.9145876E-01 | 0.2010379E+00 | -0.2440685E+00 | -0.4303060E-01 |
| 43 | 0.330092 | 0.764292 | 2.046104 | 0.1295240E+00 | 0.6237191E+00 | 0.1283468E+01 | 0.3663316E+01 | 0.8260915E-01 | 0.1991565E+00 | -0.2423833E+00 | -0.4322676E-01 |
| 44 | 2.450334 | -0.168084 | -1.912542 | 0.2255159E+00 | 0.8566736E+00 | 0.2781462E+01 | 0.6720884E+01 | 0.2668604E-01 | 0.3826791E+00 | -0.5511898E+00 | -0.1685107E+00 |
| 45 | 2.515394 | -0.104722 | -0.442296 | 0.2352526E+00 | 0.8142593E+00 | 0.2862999E+01 | 0.7587076E+01 | 0.9493189E-02 | 0.3931202E+00 | -0.5826755E+00 | -0.1895553E+00 |
| 46 | 0.652124 | -1.541315 | 2.829052 | 0.3388186E+00 | -0.1725938E+01 | 0.6394090E+01 | -0.6574561E+01 | 0.9502021E-02 | 0.1851472E+00 | -0.8017788E+00 | -0.6166316E+00 |
| 47 | 0.463950 | 2.165644 | 1.941482 | 0.3355801E+00 | -0.1704310E+01 | 0.6232304E+01 | -0.6552266E+01 | 0.7947513E-02 | 0.1812439E+00 | -0.7885653E+00 | -0.6073214E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 39 | 1 | 3 | 1.933329 | 1.933832 | 23 |
| 2 | 29 | 1 | 4 | 1.966894 | 1.967555 | 23 |
| 3 | 25 | 2 | 3 | 1.926021 | 1.926504 | 23 |
| 4 | 34 | 2 | 6 | 1.961959 | 1.962588 | 23 |
| 5 | 35 | 3 | 10 | 1.749598 | 1.749602 | 20 |
| 6 | 36 | 3 | 11 | 1.746990 | 1.747039 | 21 |
| 7 | 32 | 3 | 13 | 2.260687 | 2.261039 | 27 |
| 8 | 22 | 4 | 5 | 1.944989 | 1.945557 | 23 |
| 9 | 28 | 4 | 7 | 1.726647 | 1.726717 | 21 |
| 10 | 27 | 4 | 12 | 1.741072 | 1.741081 | 20 |
| 11 | 37 | 4 | 13 | 2.276939 | 2.277480 | 27 |
| 12 | 23 | 5 | 6 | 1.945943 | 1.946486 | 23 |
| 13 | 44 | 6 | 8 | 1.739705 | 1.739710 | 20 |
| 14 | 45 | 6 | 9 | 1.725862 | 1.725926 | 21 |
| 15 | 26 | 6 | 13 | 2.295701 | 2.296333 | 27 |
| 16 | 24 | 9 | 15 | 3.176575 | 3.210894 | 35 |
| 17 | 31 | 11 | 18 | 2.196762 | 2.253586 | 29 |
| 18 | 41 | 13 | 14 | 1.746473 | 1.746504 | 22 |
| 19 | 42 | 14 | 15 | 1.685302 | 1.685691 | 21 |
| 20 | 38 | 14 | 16 | 1.573188 | 1.573202 | 20 |
| 21 | 43 | 14 | 17 | 1.687678 | 1.688231 | 21 |
| 22 | 46 | 15 | 19 | 0.975636 | 0.975788 | 17 |
| 23 | 47 | 17 | 18 | 0.979788 | 0.979898 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 1970.92 |
| System | 335.93 |
| Elapsed | 2407.38 |
Report data
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