GENERAL INFO
| Title: | /SiMo Si01Mo06O22-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114611 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HMo6O22Si |
| 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 | 0.35 |
| System | 0.02 |
| Elapsed | 0.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.60 |
| System | 0.02 |
| Elapsed | 0.67 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.73 |
| System | 0.04 |
| Elapsed | 0.82 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.45 |
| System | 0.03 |
| Elapsed | 0.52 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -177.6093 | eV |
| Kinetic Energy | 233.1196 | eV |
| Coulomb (Steric+OrbInt) Energy | -99.5351 | eV |
| XC Energy | -195.1762 | eV |
| Solvation | -12.0848 | eV |
| Total Bonding Energy | -251.2856 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000057116 |
| Orthogonalized Fragments: | 0.00023051377065 |
| SCF: | 0.00010990643127 |
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 |
|---|---|---|---|
| -3.90873017 | 1.90722406 | 1.22016486 | 4.51713155 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 2.56365674 | -41.59715725 | -41.62308930 | 9.58983719 | 45.38987243 | -12.15349393 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.304451 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.486 | 38.356 | 136.298 | 221.140 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 73.249 | 75.027 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 113.964 | 119.925 | |
| G (kJ.mol-1 // kcal.mol-1) | -24204.8 // -5785.1 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | -0.207892 | -2.275272 | 2.702746 |
| Mo | 0.165300 | 2.386152 | -2.549004 |
| Mo | 2.628656 | 2.354341 | -0.268954 |
| Mo | -1.819690 | -2.623789 | -0.646946 |
| Mo | -2.671223 | 0.325674 | -2.020284 |
| Mo | 2.437810 | -0.268350 | 2.324184 |
| O | 1.669289 | -2.035496 | 2.883596 |
| O | 0.534820 | 1.177493 | -3.736170 |
| O | -2.746053 | 0.326668 | -3.759756 |
| O | 4.055239 | 1.581795 | -0.886892 |
| O | -2.956566 | -1.621939 | -1.833321 |
| O | -0.388589 | -3.120602 | -1.493413 |
| O | 0.534623 | -0.484211 | 1.388087 |
| O | -1.260024 | -0.398266 | -0.597373 |
| O | 0.778618 | 1.335041 | -0.651121 |
| O | -1.133702 | 1.578321 | 1.305299 |
| O | -2.822891 | -4.048526 | -0.568046 |
| O | -4.178705 | 0.929945 | -1.404790 |
| O | 2.376848 | 1.429723 | 1.419093 |
| O | 1.853792 | 3.088281 | -1.925368 |
| O | -0.338247 | 3.803831 | -3.432494 |
| O | -1.556777 | 1.919987 | -1.784354 |
| O | -1.000115 | -1.295496 | 3.898197 |
| O | 2.720833 | 0.318722 | 3.938426 |
| O | -1.429210 | -2.429808 | 1.219499 |
| O | 3.096186 | 3.890270 | 0.410074 |
| O | -0.299493 | -3.910330 | 3.301333 |
| O | 3.924016 | -0.907054 | 1.690997 |
| Si | -0.266308 | 0.525343 | 0.357189 |
| H | -1.591652 | 2.259920 | 0.775408 |
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 | -0.207892 | -2.275272 | 2.702746 | 0.1240650E+06 |
| 2 | 0.165300 | 2.386152 | -2.549004 | 0.1240650E+06 |
| 3 | 2.628656 | 2.354341 | -0.268954 | 0.1240649E+06 |
| 4 | -1.819690 | -2.623789 | -0.646946 | 0.1240650E+06 |
| 5 | -2.671223 | 0.325674 | -2.020284 | 0.1240649E+06 |
| 6 | 2.437810 | -0.268350 | 2.324184 | 0.1240649E+06 |
| 7 | 1.669289 | -2.035496 | 2.883596 | 0.3190700E+03 |
| 8 | 0.534820 | 1.177493 | -3.736170 | 0.3194491E+03 |
| 9 | -2.746053 | 0.326668 | -3.759756 | 0.3194351E+03 |
| 10 | 4.055239 | 1.581795 | -0.886892 | 0.3194418E+03 |
| 11 | -2.956566 | -1.621939 | -1.833321 | 0.3190595E+03 |
| 12 | -0.388589 | -3.120602 | -1.493413 | 0.3194386E+03 |
| 13 | 0.534623 | -0.484211 | 1.388087 | 0.3186555E+03 |
| 14 | -1.260024 | -0.398266 | -0.597373 | 0.3186685E+03 |
| 15 | 0.778618 | 1.335041 | -0.651121 | 0.3186853E+03 |
| 16 | -1.133702 | 1.578321 | 1.305299 | 0.3185701E+03 |
| 17 | -2.822891 | -4.048526 | -0.568046 | 0.3194180E+03 |
| 18 | -4.178705 | 0.929945 | -1.404790 | 0.3194383E+03 |
| 19 | 2.376848 | 1.429723 | 1.419093 | 0.3189403E+03 |
| 20 | 1.853792 | 3.088281 | -1.925368 | 0.3190589E+03 |
| 21 | -0.338247 | 3.803831 | -3.432494 | 0.3194162E+03 |
| 22 | -1.556777 | 1.919987 | -1.784354 | 0.3189786E+03 |
| 23 | -1.000115 | -1.295496 | 3.898197 | 0.3194358E+03 |
| 24 | 2.720833 | 0.318722 | 3.938426 | 0.3194289E+03 |
| 25 | -1.429210 | -2.429808 | 1.219499 | 0.3189045E+03 |
| 26 | 3.096186 | 3.890270 | 0.410074 | 0.3194212E+03 |
| 27 | -0.299493 | -3.910330 | 3.301333 | 0.3194171E+03 |
| 28 | 3.924016 | -0.907054 | 1.690997 | 0.3194429E+03 |
| 29 | -0.266308 | 0.525343 | 0.357189 | 0.1943359E+04 |
| 30 | -1.591652 | 2.259920 | 0.775408 | 0.4640790E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 31 | -1.929746 | -0.032369 | -1.277145 | 0.8589641E-01 | 0.3295934E+00 | 0.3338044E+00 | 0.3496173E+01 | 0.8210947E-01 | 0.1029454E+00 | -0.1234924E+00 | -0.2054704E-01 |
| 33 | -0.679099 | 0.147578 | -0.038796 | 0.1363179E+00 | 0.7080486E+00 | 0.1543497E+01 | 0.3514026E+01 | 0.3999572E-01 | 0.2216790E+00 | -0.2663458E+00 | -0.4466683E-01 |
| 34 | 0.167356 | 0.863163 | -0.054102 | 0.1351131E+00 | 0.6985699E+00 | 0.1507340E+01 | 0.3509396E+01 | 0.3905678E-01 | 0.2185766E+00 | -0.2625107E+00 | -0.4393412E-01 |
| 36 | 0.363327 | 1.739630 | -3.185980 | 0.2299050E+00 | 0.8094046E+00 | 0.2754735E+01 | 0.7345616E+01 | 0.6727512E-02 | 0.3826331E+00 | -0.5629150E+00 | -0.1802819E+00 |
| 37 | 0.463400 | 1.840017 | -1.560280 | 0.6373300E-01 | 0.2530838E+00 | 0.1767333E+00 | 0.2768786E+01 | 0.2528176E-01 | 0.7137793E-01 | -0.7948490E-01 | -0.8106974E-02 |
| 40 | 1.054749 | 2.744716 | -2.203715 | 0.1402587E+00 | 0.5141670E+00 | 0.9729615E+00 | 0.5074486E+01 | 0.7116213E-01 | 0.1944084E+00 | -0.2602750E+00 | -0.6586663E-01 |
| 41 | 2.587847 | 0.045510 | 3.189027 | 0.2261752E+00 | 0.8051677E+00 | 0.2676146E+01 | 0.7185690E+01 | 0.2865927E-01 | 0.3752648E+00 | -0.5492378E+00 | -0.1739729E+00 |
| 42 | 2.398869 | 0.617883 | 1.828410 | 0.1363409E+00 | 0.5647084E+00 | 0.1016514E+01 | 0.4407232E+01 | 0.2365899E-02 | 0.1978181E+00 | -0.2544591E+00 | -0.5664100E-01 |
| 44 | -2.798486 | -0.700209 | -1.907316 | 0.1251130E+00 | 0.4665355E+00 | 0.7695467E+00 | 0.4622736E+01 | 0.6324049E-01 | 0.1676172E+00 | -0.2186005E+00 | -0.5098331E-01 |
| 45 | -2.708607 | 0.324410 | -2.951645 | 0.2257580E+00 | 0.8209914E+00 | 0.2712783E+01 | 0.7025543E+01 | 0.3302475E-01 | 0.3771615E+00 | -0.5490751E+00 | -0.1719136E+00 |
| 46 | -2.066680 | 1.153127 | -1.899597 | 0.1271433E+00 | 0.5051207E+00 | 0.8355674E+00 | 0.4385717E+01 | 0.1039301E-01 | 0.1764916E+00 | -0.2267031E+00 | -0.5021145E-01 |
| 47 | -1.053586 | -2.890730 | -1.100926 | 0.2293010E+00 | 0.8041058E+00 | 0.2731799E+01 | 0.7361674E+01 | 0.1650662E-03 | 0.3806661E+00 | -0.5603058E+00 | -0.1796397E+00 |
| 48 | -2.412415 | -2.078632 | -1.265573 | 0.1427209E+00 | 0.5234443E+00 | 0.1011030E+01 | 0.5131238E+01 | 0.6852209E-01 | 0.1991539E+00 | -0.2674468E+00 | -0.6829286E-01 |
| 49 | -0.103563 | 3.145527 | -3.018579 | 0.2230281E+00 | 0.8319463E+00 | 0.2685798E+01 | 0.6793872E+01 | 0.2770818E-01 | 0.3741634E+00 | -0.5403402E+00 | -0.1661768E+00 |
| 50 | 1.449106 | -0.360459 | 1.829505 | 0.8497218E-01 | 0.3277699E+00 | 0.3274615E+00 | 0.3452804E+01 | 0.8169096E-01 | 0.1017836E+00 | -0.1216246E+00 | -0.1984107E-01 |
| 51 | 2.009158 | -1.187865 | 2.608298 | 0.1164407E+00 | 0.4375918E+00 | 0.6606271E+00 | 0.4372389E+01 | 0.5421461E-01 | 0.1526537E+00 | -0.1959095E+00 | -0.4325575E-01 |
| 53 | 3.233229 | -0.611532 | 1.984390 | 0.2281117E+00 | 0.8143149E+00 | 0.2738693E+01 | 0.7206651E+01 | 0.2785006E-01 | 0.3802393E+00 | -0.5568998E+00 | -0.1766606E+00 |
| 54 | -2.357478 | -3.383482 | -0.604795 | 0.2230152E+00 | 0.8375070E+00 | 0.2697051E+01 | 0.6748111E+01 | 0.2344874E-01 | 0.3750674E+00 | -0.5407580E+00 | -0.1656907E+00 |
| 55 | -0.737838 | 2.124300 | -2.147047 | 0.1340772E+00 | 0.5208514E+00 | 0.9215208E+00 | 0.4646839E+01 | 0.7064374E-02 | 0.1876549E+00 | -0.2450970E+00 | -0.5744208E-01 |
| 56 | 2.201172 | 2.724696 | -1.137989 | 0.1273151E+00 | 0.4757596E+00 | 0.8018108E+00 | 0.4666865E+01 | 0.6808681E-01 | 0.1718060E+00 | -0.2246721E+00 | -0.5286611E-01 |
| 57 | 2.488922 | 1.851205 | 0.611137 | 0.1313751E+00 | 0.5380368E+00 | 0.9298285E+00 | 0.4348334E+01 | 0.1357369E-01 | 0.1871546E+00 | -0.2398000E+00 | -0.5264542E-01 |
| 58 | 3.393063 | 1.940775 | -0.600203 | 0.2288550E+00 | 0.8075014E+00 | 0.2731605E+01 | 0.7306968E+01 | 0.1994627E-01 | 0.3804330E+00 | -0.5589907E+00 | -0.1785577E+00 |
| 59 | 1.663200 | 1.822026 | -0.446346 | 0.8190033E-01 | 0.3197627E+00 | 0.3063135E+00 | 0.3328599E+01 | 0.7554930E-01 | 0.9764218E-01 | -0.1153437E+00 | -0.1770151E-01 |
| 60 | -3.478887 | 0.649143 | -1.690832 | 0.2284529E+00 | 0.8032549E+00 | 0.2706407E+01 | 0.7324098E+01 | 0.2348621E-01 | 0.3790057E+00 | -0.5571977E+00 | -0.1781920E+00 |
| 61 | 0.783082 | -2.133459 | 2.787520 | 0.1510737E+00 | 0.5561101E+00 | 0.1148888E+01 | 0.5310072E+01 | 0.6657259E-01 | 0.2157261E+00 | -0.2924246E+00 | -0.7669852E-01 |
| 62 | -0.630363 | 0.970209 | 0.729723 | 0.1379505E+00 | 0.6973523E+00 | 0.1553659E+01 | 0.3639428E+01 | 0.8366588E-01 | 0.2219738E+00 | -0.2696096E+00 | -0.4763578E-01 |
| 63 | 0.159382 | -1.348321 | 2.014645 | 0.5113901E-01 | 0.2064185E+00 | 0.1082907E+00 | 0.2352079E+01 | 0.2074076E-01 | 0.5463277E-01 | -0.5766092E-01 | -0.3028147E-02 |
| 64 | -1.522744 | -1.472378 | -0.603299 | 0.5679225E-01 | 0.2328989E+00 | 0.1416079E+00 | 0.2482719E+01 | 0.7928202E-02 | 0.6290909E-01 | -0.6759345E-01 | -0.4684361E-02 |
| 65 | -0.631922 | -1.751358 | 3.344137 | 0.2283987E+00 | 0.7998425E+00 | 0.2697731E+01 | 0.7352438E+01 | 0.2563499E-02 | 0.3783401E+00 | -0.5567196E+00 | -0.1783795E+00 |
| 66 | -0.839617 | -2.354061 | 1.908855 | 0.1343756E+00 | 0.5608121E+00 | 0.9918881E+00 | 0.4331748E+01 | 0.9065446E-02 | 0.1946894E+00 | -0.2491757E+00 | -0.5448635E-01 |
| 67 | -0.255593 | -3.149408 | 3.021587 | 0.2235241E+00 | 0.8325704E+00 | 0.2693475E+01 | 0.6813958E+01 | 0.2028162E-01 | 0.3751409E+00 | -0.5421391E+00 | -0.1669983E+00 |
| 68 | 2.875867 | 3.177028 | 0.094625 | 0.2244937E+00 | 0.8133702E+00 | 0.2668768E+01 | 0.7025307E+01 | 0.3378667E-01 | 0.3736523E+00 | -0.5439621E+00 | -0.1703098E+00 |
| 69 | -1.602616 | -2.516487 | 0.335544 | 0.1383835E+00 | 0.5727787E+00 | 0.1050874E+01 | 0.4454171E+01 | 0.1308602E-02 | 0.2017654E+00 | -0.2603361E+00 | -0.5857071E-01 |
| 70 | 0.069397 | 0.113127 | 0.785714 | 0.1392776E+00 | 0.7303091E+00 | 0.1646245E+01 | 0.3531090E+01 | 0.2807373E-01 | 0.2291676E+00 | -0.2757580E+00 | -0.4659037E-01 |
| 71 | -1.486698 | 2.104041 | 0.892072 | 0.3363775E+00 | -0.1744188E+01 | 0.6365401E+01 | -0.6427836E+01 | 0.6640667E-02 | 0.1764417E+00 | -0.7889304E+00 | -0.6124887E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 32 | -0.753470 | -1.144967 | 0.727753 | 0.1058732E-01 | 0.4607510E-01 | 0.1568526E-02 | 0.7634670E+00 | -0.1366601E+01 | 0.9144885E-02 | -0.6770994E-02 | 0.2373891E-02 |
| 35 | -0.771760 | 1.118876 | -0.894223 | 0.1601761E-01 | 0.6178608E-01 | 0.3309566E-02 | 0.1135147E+01 | -0.1547295E+01 | 0.1322003E-01 | -0.1099353E-01 | 0.2226494E-02 |
| 38 | 1.202864 | 0.843964 | 0.798427 | 0.1429091E-01 | 0.5895627E-01 | 0.2834586E-02 | 0.9836710E+00 | -0.1472762E+01 | 0.1224244E-01 | -0.9745821E-02 | 0.2496624E-02 |
| 39 | 1.167966 | 2.202068 | -1.383249 | 0.3693068E-01 | 0.1583203E+00 | 0.3427549E-01 | 0.1782605E+01 | -0.4371436E+01 | 0.3814600E-01 | -0.3671192E-01 | 0.1434082E-02 |
| 43 | -2.021069 | -1.199324 | -1.091806 | 0.3553787E-01 | 0.1512726E+00 | 0.2926352E-01 | 0.1749868E+01 | -0.3037700E+01 | 0.3624157E-01 | -0.3466498E-01 | 0.1576591E-02 |
| 52 | 0.849986 | -1.348850 | 2.183088 | 0.3464765E-01 | 0.1465366E+00 | 0.2704832E-01 | 0.1731636E+01 | -0.2933390E+01 | 0.3499561E-01 | -0.3335706E-01 | 0.1638548E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 61 | 1 | 2 | 1.901054 | 1.901545 | 23 |
| 2 | 63 | 1 | 13 | 2.342553 | 2.343347 | 27 |
| 3 | 65 | 1 | 24 | 1.736860 | 1.736935 | 24 |
| 4 | 66 | 1 | 26 | 1.927568 | 1.928044 | 23 |
| 5 | 67 | 1 | 28 | 1.743592 | 1.743613 | 21 |
| 6 | 51 | 2 | 11 | 2.006582 | 2.007659 | 25 |
| 7 | 36 | 3 | 4 | 1.734002 | 1.734068 | 22 |
| 8 | 37 | 3 | 15 | 2.254540 | 2.255456 | 27 |
| 9 | 40 | 3 | 21 | 1.932074 | 1.932689 | 23 |
| 10 | 49 | 3 | 22 | 1.744685 | 1.744710 | 21 |
| 11 | 55 | 3 | 23 | 1.941018 | 1.941524 | 23 |
| 12 | 45 | 5 | 9 | 1.741081 | 1.741128 | 21 |
| 13 | 58 | 6 | 7 | 1.736034 | 1.736081 | 24 |
| 14 | 59 | 6 | 15 | 2.146547 | 2.147316 | 25 |
| 15 | 57 | 6 | 20 | 1.941089 | 1.941727 | 23 |
| 16 | 56 | 6 | 21 | 1.970480 | 1.971389 | 23 |
| 17 | 68 | 6 | 27 | 1.743199 | 1.743225 | 20 |
| 18 | 48 | 8 | 10 | 1.924493 | 1.925052 | 23 |
| 19 | 47 | 8 | 12 | 1.735333 | 1.735399 | 23 |
| 20 | 64 | 8 | 14 | 2.295352 | 2.296155 | 27 |
| 21 | 54 | 8 | 18 | 1.744280 | 1.744295 | 20 |
| 22 | 69 | 8 | 26 | 1.916696 | 1.916987 | 23 |
| 23 | 44 | 9 | 10 | 1.977264 | 1.978291 | 23 |
| 24 | 31 | 9 | 14 | 2.130786 | 2.131449 | 25 |
| 25 | 60 | 9 | 19 | 1.736801 | 1.736840 | 21 |
| 26 | 46 | 9 | 23 | 1.959461 | 1.960192 | 23 |
| 27 | 50 | 11 | 13 | 2.131899 | 2.132522 | 25 |
| 28 | 42 | 11 | 20 | 1.925190 | 1.925905 | 23 |
| 29 | 41 | 11 | 25 | 1.740843 | 1.740881 | 23 |
| 30 | 53 | 11 | 29 | 1.737146 | 1.737174 | 21 |
| 31 | 70 | 13 | 17 | 1.650286 | 1.650417 | 20 |
| 32 | 33 | 14 | 17 | 1.658829 | 1.658885 | 20 |
| 33 | 34 | 15 | 17 | 1.662580 | 1.662686 | 21 |
| 34 | 62 | 16 | 17 | 1.661339 | 1.662222 | 21 |
| 35 | 71 | 16 | 30 | 0.977282 | 0.977483 | 19 |
Timing
| Factor | |
|---|---|
| Cpu | 10563.54 |
| System | 320.80 |
| Elapsed | 11187.73 |
Report data
This HTML file
