GENERAL INFO
| Title: | /SiMo Si01Mo05O19-0H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114648 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | Mo5O19Si |
| 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 | 0.62 |
| System | 0.02 |
| Elapsed | 0.66 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.73 |
| System | 0.04 |
| Elapsed | 0.81 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.44 |
| System | 0.04 |
| Elapsed | 0.51 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -148.4364 | eV |
| Kinetic Energy | 199.6717 | eV |
| Coulomb (Steric+OrbInt) Energy | -70.4379 | eV |
| XC Energy | -175.4381 | eV |
| Solvation | -22.9553 | eV |
| Total Bonding Energy | -217.5960 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000049704 |
| Orthogonalized Fragments: | 0.00021051230301 |
| SCF: | 0.00009512732601 |
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 |
|---|---|---|---|
| -0.29736812 | -0.56146411 | -3.47537740 | 3.53297578 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -11.63893905 | 24.69383154 | 1.45722811 | -35.63607191 | -1.13236562 | 47.27501096 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.731068 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.995 | 37.184 | 106.388 | 189.567 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 56.141 | 57.919 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 94.157 | 100.118 | |
| G (kJ.mol-1 // kcal.mol-1) | -20986.5 // -5015.9 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -2.573021 | 2.777502 | 1.763996 |
| O | 2.162106 | 1.286992 | 0.001785 |
| O | 1.120160 | -3.698529 | 1.596786 |
| O | -1.458548 | -0.903097 | 1.381578 |
| O | 1.506735 | 4.003388 | 0.268946 |
| O | -3.757543 | 3.184342 | -0.711388 |
| O | 4.237275 | -0.590540 | 0.397586 |
| O | -0.960547 | -2.849845 | -0.350394 |
| O | 0.955371 | -4.757560 | -0.964450 |
| O | -1.021307 | 3.278734 | -0.808763 |
| O | -3.041091 | 0.555462 | -0.151578 |
| O | 0.961716 | -1.001347 | 0.424777 |
| O | -3.748493 | -2.203519 | -0.282729 |
| O | -1.853902 | -0.946416 | -2.041533 |
| O | 2.444759 | -2.451391 | -0.828707 |
| O | 1.249195 | 2.668672 | -2.242873 |
| O | 0.528418 | 0.283363 | 2.865625 |
| O | 3.078724 | -0.163649 | -2.178958 |
| O | -0.419174 | 1.291730 | 0.436992 |
| Mo | 0.865387 | -3.248172 | -0.072163 |
| Mo | 0.838099 | 2.609152 | -0.544672 |
| Mo | -2.254399 | -1.305924 | -0.372497 |
| Mo | -2.446643 | 2.323481 | 0.080354 |
| Mo | 2.739185 | -0.499391 | -0.495765 |
| Si | -0.017185 | -0.033814 | 1.423056 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 25 |
| 3,+1 | 5 |
| 3,-1 | 29 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -2.573021 | 2.777502 | 1.763996 | 0.3193770E+03 |
| 2 | 2.162106 | 1.286992 | 0.001785 | 0.3189724E+03 |
| 3 | 1.120160 | -3.698529 | 1.596786 | 0.3193801E+03 |
| 4 | -1.458548 | -0.903097 | 1.381578 | 0.3188472E+03 |
| 5 | 1.506735 | 4.003388 | 0.268946 | 0.3193902E+03 |
| 6 | -3.757543 | 3.184342 | -0.711388 | 0.3193584E+03 |
| 7 | 4.237275 | -0.590540 | 0.397586 | 0.3193900E+03 |
| 8 | -0.960547 | -2.849845 | -0.350394 | 0.3189613E+03 |
| 9 | 0.955371 | -4.757560 | -0.964450 | 0.3193621E+03 |
| 10 | -1.021307 | 3.278734 | -0.808763 | 0.3190466E+03 |
| 11 | -3.041091 | 0.555462 | -0.151578 | 0.3189758E+03 |
| 12 | 0.961716 | -1.001347 | 0.424777 | 0.3187026E+03 |
| 13 | -3.748493 | -2.203519 | -0.282729 | 0.3193995E+03 |
| 14 | -1.853902 | -0.946416 | -2.041533 | 0.3193888E+03 |
| 15 | 2.444759 | -2.451391 | -0.828707 | 0.3190482E+03 |
| 16 | 1.249195 | 2.668672 | -2.242873 | 0.3194015E+03 |
| 17 | 0.528418 | 0.283363 | 2.865625 | 0.3188277E+03 |
| 18 | 3.078724 | -0.163649 | -2.178958 | 0.3193989E+03 |
| 19 | -0.419174 | 1.291730 | 0.436992 | 0.3187033E+03 |
| 20 | 0.865387 | -3.248172 | -0.072163 | 0.1240651E+06 |
| 21 | 0.838099 | 2.609152 | -0.544672 | 0.1240649E+06 |
| 22 | -2.254399 | -1.305924 | -0.372497 | 0.1240647E+06 |
| 23 | -2.446643 | 2.323481 | 0.080354 | 0.1240651E+06 |
| 24 | 2.739185 | -0.499391 | -0.495765 | 0.1240649E+06 |
| 25 | -0.017185 | -0.033814 | 1.423056 | 0.1943426E+04 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 26 | -0.432910 | -1.567926 | 0.331644 | 0.1255977E-01 | 0.5397994E-01 | 0.1966379E-02 | 0.8663303E+00 | -0.1278350E+01 | 0.1094518E-01 | -0.8395366E-02 | 0.2549809E-02 |
| 27 | -1.602816 | 0.361232 | 0.386925 | 0.1271793E-01 | 0.5398972E-01 | 0.1958895E-02 | 0.8844291E+00 | -0.1273301E+01 | 0.1098787E-01 | -0.8478317E-02 | 0.2509556E-02 |
| 30 | 1.522743 | -1.918707 | -0.140796 | 0.3611809E-01 | 0.1527139E+00 | 0.2864778E-01 | 0.1780775E+01 | -0.2647627E+01 | 0.3678354E-01 | -0.3538859E-01 | 0.1394945E-02 |
| 32 | 0.988258 | 0.578299 | 0.432949 | 0.1524546E-01 | 0.6382177E-01 | 0.3130211E-02 | 0.1012073E+01 | -0.1394415E+01 | 0.1332831E-01 | -0.1070117E-01 | 0.2627136E-02 |
| 38 | -0.977850 | 2.228584 | -0.099674 | 0.3608159E-01 | 0.1525850E+00 | 0.2839528E-01 | 0.1779279E+01 | -0.2590827E+01 | 0.3674297E-01 | -0.3533969E-01 | 0.1403277E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 28 | 0.914511 | -4.052259 | -0.550047 | 0.2163075E+00 | 0.8201666E+00 | 0.2540627E+01 | 0.6548832E+01 | 0.1980405E-01 | 0.3604917E+00 | -0.5159417E+00 | -0.1554500E+00 |
| 29 | 1.002205 | -3.489723 | 0.821000 | 0.2224233E+00 | 0.7833398E+00 | 0.2560817E+01 | 0.7182849E+01 | 0.4338175E-02 | 0.3649988E+00 | -0.5341626E+00 | -0.1691638E+00 |
| 31 | 1.809036 | -0.744829 | -0.008678 | 0.1016166E+00 | 0.3817078E+00 | 0.4788382E+00 | 0.3994756E+01 | 0.1017259E+00 | 0.1271525E+00 | -0.1588781E+00 | -0.3172558E-01 |
| 33 | 2.562509 | -1.522802 | -0.656016 | 0.1182691E+00 | 0.4388529E+00 | 0.6759247E+00 | 0.4474516E+01 | 0.6309078E-01 | 0.1549611E+00 | -0.2002089E+00 | -0.4524786E-01 |
| 34 | -2.742161 | 1.381349 | -0.042955 | 0.1550244E+00 | 0.6095769E+00 | 0.1271741E+01 | 0.5057294E+01 | 0.4939597E-01 | 0.2300466E+00 | -0.3076989E+00 | -0.7765233E-01 |
| 35 | -2.514510 | 2.567029 | 0.981374 | 0.2218826E+00 | 0.7803363E+00 | 0.2542828E+01 | 0.7181304E+01 | 0.4592939E-02 | 0.3635491E+00 | -0.5320141E+00 | -0.1684650E+00 |
| 36 | -3.144315 | 2.783385 | -0.344020 | 0.2157151E+00 | 0.8180926E+00 | 0.2525592E+01 | 0.6535494E+01 | 0.1915069E-01 | 0.3591254E+00 | -0.5137277E+00 | -0.1546023E+00 |
| 37 | -1.683939 | 2.815090 | -0.382320 | 0.1401075E+00 | 0.5134740E+00 | 0.9673318E+00 | 0.5072206E+01 | 0.7298855E-01 | 0.1940976E+00 | -0.2598266E+00 | -0.6572908E-01 |
| 39 | -0.611097 | -0.391354 | 1.394472 | 0.1277911E+00 | 0.6441266E+00 | 0.1286145E+01 | 0.3468512E+01 | 0.2026128E-01 | 0.2004445E+00 | -0.2398573E+00 | -0.3941282E-01 |
| 40 | -0.147503 | 2.941097 | -0.667569 | 0.1207749E+00 | 0.4472566E+00 | 0.7071884E+00 | 0.4546574E+01 | 0.6400839E-01 | 0.1592713E+00 | -0.2067285E+00 | -0.4745717E-01 |
| 41 | 1.693509 | -2.812284 | -0.464591 | 0.1431503E+00 | 0.5241813E+00 | 0.1014508E+01 | 0.5149742E+01 | 0.7299259E-01 | 0.1998385E+00 | -0.2686316E+00 | -0.6879316E-01 |
| 42 | -2.646268 | -0.322868 | -0.248525 | 0.1056094E+00 | 0.4220438E+00 | 0.5613589E+00 | 0.3852654E+01 | 0.8973611E-02 | 0.1380902E+00 | -0.1706694E+00 | -0.3257921E-01 |
| 43 | -1.816689 | -1.081914 | 0.539949 | 0.1286456E+00 | 0.4850610E+00 | 0.8054330E+00 | 0.4657378E+01 | 0.3671815E-02 | 0.1749732E+00 | -0.2286811E+00 | -0.5370794E-01 |
| 44 | 0.901081 | -2.085826 | 0.189255 | 0.5640108E-01 | 0.2284380E+00 | 0.1367667E+00 | 0.2502211E+01 | 0.1180481E-01 | 0.6188967E-01 | -0.6666984E-01 | -0.4780166E-02 |
| 45 | -0.174732 | 0.511170 | 1.014124 | 0.1222345E+00 | 0.5993391E+00 | 0.1135755E+01 | 0.3461494E+01 | 0.3236282E-01 | 0.1863319E+00 | -0.2228290E+00 | -0.3649709E-01 |
| 46 | 0.388594 | -0.424759 | 1.008783 | 0.1221198E+00 | 0.5996065E+00 | 0.1135347E+01 | 0.3454540E+01 | 0.3192623E-01 | 0.1862413E+00 | -0.2225809E+00 | -0.3633966E-01 |
| 47 | 2.414468 | 0.437538 | -0.241895 | 0.1321596E+00 | 0.5348919E+00 | 0.9284851E+00 | 0.4417517E+01 | 0.1514561E-01 | 0.1876026E+00 | -0.2414822E+00 | -0.5387959E-01 |
| 48 | -1.559513 | -2.102251 | -0.350553 | 0.1102146E+00 | 0.4437200E+00 | 0.6215180E+00 | 0.3934621E+01 | 0.1117337E-01 | 0.1466979E+00 | -0.1824658E+00 | -0.3576792E-01 |
| 49 | -0.096669 | -3.018451 | -0.216185 | 0.1508202E+00 | 0.5974339E+00 | 0.1205643E+01 | 0.4928968E+01 | 0.4762001E-01 | 0.2222695E+00 | -0.2951805E+00 | -0.7291103E-01 |
| 50 | -1.404388 | 1.778086 | 0.270051 | 0.5655545E-01 | 0.2286144E+00 | 0.1373818E+00 | 0.2511695E+01 | 0.1295534E-01 | 0.6202782E-01 | -0.6690202E-01 | -0.4874206E-02 |
| 51 | 1.522348 | 1.896595 | -0.264606 | 0.1297971E+00 | 0.5259773E+00 | 0.8935679E+00 | 0.4359345E+01 | 0.1528912E-01 | 0.1832011E+00 | -0.2349078E+00 | -0.5170675E-01 |
| 52 | 3.540595 | -0.548761 | -0.017456 | 0.2227610E+00 | 0.7908418E+00 | 0.2580392E+01 | 0.7132724E+01 | 0.2630803E-01 | 0.3668426E+00 | -0.5359748E+00 | -0.1691322E+00 |
| 53 | 0.212372 | 0.099659 | 2.026154 | 0.1678822E+00 | 0.1038141E+01 | 0.2776048E+01 | 0.3391288E+01 | 0.2853263E-02 | 0.3197167E+00 | -0.3798980E+00 | -0.6018138E-01 |
| 54 | -2.036291 | -1.110914 | -1.263619 | 0.2192006E+00 | 0.7911120E+00 | 0.2525242E+01 | 0.6941364E+01 | 0.3561692E-01 | 0.3606602E+00 | -0.5235424E+00 | -0.1628822E+00 |
| 55 | -3.053764 | -1.785958 | -0.325208 | 0.2235170E+00 | 0.7867766E+00 | 0.2576364E+01 | 0.7210177E+01 | 0.2770449E-01 | 0.3674961E+00 | -0.5382980E+00 | -0.1708019E+00 |
| 56 | 2.917943 | -0.321322 | -1.397242 | 0.2210107E+00 | 0.8013316E+00 | 0.2584661E+01 | 0.6947411E+01 | 0.3343199E-01 | 0.3655211E+00 | -0.5307093E+00 | -0.1651882E+00 |
| 57 | 1.055751 | 2.639291 | -1.453966 | 0.2217526E+00 | 0.8022640E+00 | 0.2599085E+01 | 0.6978204E+01 | 0.3292168E-01 | 0.3669757E+00 | -0.5333855E+00 | -0.1664097E+00 |
| 58 | 1.195162 | 3.355172 | -0.108738 | 0.2223978E+00 | 0.7911800E+00 | 0.2576065E+01 | 0.7110310E+01 | 0.2746513E-01 | 0.3662606E+00 | -0.5347263E+00 | -0.1684656E+00 |
| 59 | 0.196335 | 1.911694 | -0.025649 | 0.1003312E+00 | 0.3763601E+00 | 0.4643589E+00 | 0.3966455E+01 | 0.1013667E+00 | 0.1249273E+00 | -0.1557646E+00 | -0.3083731E-01 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 35 | 1 | 10 | 1.748358 | 1.748414 | 23 |
| 2 | 29 | 2 | 5 | 1.747319 | 1.747367 | 21 |
| 3 | 49 | 2 | 13 | 1.889475 | 1.890047 | 23 |
| 4 | 28 | 2 | 14 | 1.755712 | 1.755725 | 20 |
| 5 | 44 | 2 | 18 | 2.303139 | 2.303691 | 27 |
| 6 | 41 | 2 | 21 | 1.923963 | 1.924432 | 25 |
| 7 | 51 | 3 | 4 | 1.949286 | 1.950041 | 23 |
| 8 | 47 | 3 | 12 | 1.942096 | 1.942857 | 23 |
| 9 | 58 | 4 | 7 | 1.747267 | 1.747300 | 25 |
| 10 | 40 | 4 | 16 | 1.993860 | 1.994889 | 23 |
| 11 | 57 | 4 | 22 | 1.748265 | 1.748302 | 20 |
| 12 | 59 | 4 | 25 | 2.068816 | 2.069307 | 25 |
| 13 | 43 | 6 | 8 | 1.967848 | 1.968738 | 23 |
| 14 | 39 | 6 | 15 | 1.683717 | 1.683957 | 22 |
| 15 | 48 | 8 | 13 | 2.014505 | 2.015208 | 23 |
| 16 | 42 | 8 | 17 | 2.032842 | 2.033523 | 24 |
| 17 | 55 | 8 | 19 | 1.745295 | 1.745336 | 21 |
| 18 | 54 | 8 | 20 | 1.753660 | 1.753736 | 21 |
| 19 | 36 | 9 | 10 | 1.756813 | 1.756830 | 21 |
| 20 | 37 | 10 | 16 | 1.932516 | 1.932971 | 23 |
| 21 | 34 | 10 | 17 | 1.879642 | 1.880235 | 23 |
| 22 | 50 | 10 | 25 | 2.302679 | 2.303208 | 27 |
| 23 | 52 | 11 | 12 | 1.746613 | 1.746641 | 21 |
| 24 | 31 | 12 | 18 | 2.063675 | 2.064156 | 25 |
| 25 | 33 | 12 | 21 | 2.001960 | 2.002982 | 23 |
| 26 | 56 | 12 | 24 | 1.749614 | 1.749662 | 21 |
| 27 | 46 | 15 | 18 | 1.700273 | 1.700455 | 22 |
| 28 | 53 | 15 | 23 | 1.574576 | 1.574579 | 19 |
| 29 | 45 | 15 | 25 | 1.700289 | 1.700467 | 21 |
Timing
| Factor | |
|---|---|
| Cpu | 5042.59 |
| System | 249.83 |
| Elapsed | 5447.80 |
Report data
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