GENERAL INFO
| Title: | /SiW Si01W06O22-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115027 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HO22SiW6 |
| 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 | 0.33 |
| System | 0.01 |
| Elapsed | 0.37 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.54 |
| System | 0.03 |
| Elapsed | 0.61 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.41 |
| System | 0.02 |
| Elapsed | 0.47 |
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
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -213.6962 | eV |
| Kinetic Energy | 231.5517 | eV |
| Coulomb (Steric+OrbInt) Energy | -40.8557 | eV |
| XC Energy | -225.0502 | eV |
| Solvation | -12.2801 | eV |
| Total Bonding Energy | -260.3304 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000043473 |
| Orthogonalized Fragments: | 0.00030575202936 |
| SCF: | 0.00024715293740 |
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 |
|---|---|---|---|
| -3.17700883 | 2.32670766 | 1.70178828 | 4.28987611 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -3.95233020 | -41.00590581 | -44.63941791 | 18.98215598 | 42.69436028 | -15.02982578 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.315578 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.759 | 39.495 | 127.503 | 214.757 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 72.500 | 74.277 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 109.589 | 115.551 | |
| G (kJ.mol-1 // kcal.mol-1) | -25072.7 // -5992.5 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | -0.159998 | -2.325023 | 2.579206 |
| W | 0.137461 | 2.279445 | -2.516353 |
| W | 2.735602 | 2.105546 | -0.418039 |
| W | -1.568789 | -2.545460 | -0.906765 |
| W | -2.823573 | 0.410218 | -1.861915 |
| W | 2.327887 | -0.061148 | 2.588249 |
| O | 1.532121 | -1.748549 | 3.248268 |
| O | 0.281943 | 1.086710 | -3.773862 |
| O | -3.355193 | 0.688653 | -3.503426 |
| O | 3.992992 | 1.066972 | -1.024162 |
| O | -2.830215 | -1.518591 | -1.980116 |
| O | -0.311527 | -2.956867 | -2.034442 |
| O | 0.559088 | -0.411959 | 1.470234 |
| O | -1.321452 | -0.418091 | -0.442696 |
| O | 0.731591 | 1.313035 | -0.632575 |
| O | -1.117812 | 1.634803 | 1.365365 |
| O | -2.593949 | -3.956894 | -0.796958 |
| O | -4.164819 | 0.843505 | -0.841407 |
| O | 2.446405 | 1.416521 | 1.354733 |
| O | 1.953791 | 2.767544 | -2.089811 |
| O | -0.315321 | 3.772861 | -3.302902 |
| O | -1.591497 | 1.889316 | -1.703710 |
| O | -1.438183 | -1.471872 | 3.399008 |
| O | 2.295368 | 0.832496 | 4.084821 |
| O | -0.711884 | -2.739590 | 0.806709 |
| O | 3.499447 | 3.607910 | 0.043260 |
| O | -0.171801 | -3.926836 | 3.279610 |
| O | 3.938181 | -0.701947 | 2.385039 |
| Si | -0.290794 | 0.545182 | 0.437212 |
| H | -1.556178 | 2.334473 | 0.843264 |
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 | -0.159998 | -2.325023 | 2.579206 | 0.4361416E+07 |
| 2 | 0.137461 | 2.279445 | -2.516353 | 0.4361416E+07 |
| 3 | 2.735602 | 2.105546 | -0.418039 | 0.4361416E+07 |
| 4 | -1.568789 | -2.545460 | -0.906765 | 0.4361416E+07 |
| 5 | -2.823573 | 0.410218 | -1.861915 | 0.4361416E+07 |
| 6 | 2.327887 | -0.061148 | 2.588249 | 0.4361415E+07 |
| 7 | 1.532121 | -1.748549 | 3.248268 | 0.3189301E+03 |
| 8 | 0.281943 | 1.086710 | -3.773862 | 0.3193386E+03 |
| 9 | -3.355193 | 0.688653 | -3.503426 | 0.3193016E+03 |
| 10 | 3.992992 | 1.066972 | -1.024162 | 0.3193260E+03 |
| 11 | -2.830215 | -1.518591 | -1.980116 | 0.3189326E+03 |
| 12 | -0.311527 | -2.956867 | -2.034442 | 0.3193319E+03 |
| 13 | 0.559088 | -0.411959 | 1.470234 | 0.3186051E+03 |
| 14 | -1.321452 | -0.418091 | -0.442696 | 0.3186231E+03 |
| 15 | 0.731591 | 1.313035 | -0.632575 | 0.3186378E+03 |
| 16 | -1.117812 | 1.634803 | 1.365365 | 0.3185569E+03 |
| 17 | -2.593949 | -3.956894 | -0.796958 | 0.3193019E+03 |
| 18 | -4.164819 | 0.843505 | -0.841407 | 0.3193276E+03 |
| 19 | 2.446405 | 1.416521 | 1.354733 | 0.3187806E+03 |
| 20 | 1.953791 | 2.767544 | -2.089811 | 0.3189359E+03 |
| 21 | -0.315321 | 3.772861 | -3.302902 | 0.3193006E+03 |
| 22 | -1.591497 | 1.889316 | -1.703710 | 0.3188320E+03 |
| 23 | -1.438183 | -1.471872 | 3.399008 | 0.3193195E+03 |
| 24 | 2.295368 | 0.832496 | 4.084821 | 0.3193143E+03 |
| 25 | -0.711884 | -2.739590 | 0.806709 | 0.3187533E+03 |
| 26 | 3.499447 | 3.607910 | 0.043260 | 0.3192992E+03 |
| 27 | -0.171801 | -3.926836 | 3.279610 | 0.3192909E+03 |
| 28 | 3.938181 | -0.701947 | 2.385039 | 0.3193101E+03 |
| 29 | -0.290794 | 0.545182 | 0.437212 | 0.1943352E+04 |
| 30 | -1.556178 | 2.334473 | 0.843264 | 0.4626415E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 31 | -2.032623 | -0.003188 | -1.121303 | 0.7179813E-01 | 0.2825674E+00 | 0.2268928E+00 | 0.3024682E+01 | 0.4418687E-01 | 0.8270608E-01 | -0.9477032E-01 | -0.1206424E-01 |
| 32 | -2.807886 | -0.615304 | -1.913279 | 0.1477603E+00 | 0.5565361E+00 | 0.1127407E+01 | 0.5113476E+01 | 0.6778800E-01 | 0.2113324E+00 | -0.2835308E+00 | -0.7219841E-01 |
| 34 | -0.777253 | 2.057980 | -2.086052 | 0.1375803E+00 | 0.5555206E+00 | 0.1021971E+01 | 0.4548207E+01 | 0.8629625E-02 | 0.1978627E+00 | -0.2568453E+00 | -0.5898258E-01 |
| 35 | 0.197267 | -1.330599 | 1.993600 | 0.5582366E-01 | 0.2237425E+00 | 0.1304620E+00 | 0.2511281E+01 | 0.1234995E-01 | 0.6070208E-01 | -0.6546855E-01 | -0.4766469E-02 |
| 36 | 0.065946 | 0.153157 | 0.865207 | 0.1406987E+00 | 0.7479197E+00 | 0.1715072E+01 | 0.3506780E+01 | 0.2862534E-01 | 0.2339362E+00 | -0.2808925E+00 | -0.4695627E-01 |
| 38 | 2.301586 | 2.445231 | -1.299631 | 0.1376084E+00 | 0.5248710E+00 | 0.9756243E+00 | 0.4815433E+01 | 0.6750204E-01 | 0.1927902E+00 | -0.2543627E+00 | -0.6157248E-01 |
| 39 | 1.688392 | 1.686962 | -0.510400 | 0.8164999E-01 | 0.3270460E+00 | 0.3119546E+00 | 0.3237908E+01 | 0.7322487E-01 | 0.9863037E-01 | -0.1154992E+00 | -0.1686887E-01 |
| 40 | 2.574626 | 1.725612 | 0.518773 | 0.1446506E+00 | 0.6072048E+00 | 0.1188489E+01 | 0.4523538E+01 | 0.1230596E-01 | 0.2156472E+00 | -0.2794932E+00 | -0.6384603E-01 |
| 41 | 3.147256 | 2.919880 | -0.168369 | 0.2379071E+00 | 0.8711031E+00 | 0.3048199E+01 | 0.7225854E+01 | 0.2931857E-01 | 0.4074532E+00 | -0.5971306E+00 | -0.1896774E+00 |
| 42 | 1.401716 | -0.224983 | 1.995944 | 0.9086835E-01 | 0.3623422E+00 | 0.3951846E+00 | 0.3492867E+01 | 0.8734866E-01 | 0.1131242E+00 | -0.1356629E+00 | -0.2253869E-01 |
| 43 | -2.125577 | -3.307475 | -0.846542 | 0.2373178E+00 | 0.8851362E+00 | 0.3075662E+01 | 0.7081961E+01 | 0.2877711E-01 | 0.4087102E+00 | -0.5961363E+00 | -0.1874261E+00 |
| 44 | -1.423934 | -1.438350 | -0.650939 | 0.7609698E-01 | 0.3101482E+00 | 0.2712655E+00 | 0.3036148E+01 | 0.5367859E-01 | 0.9092702E-01 | -0.1043170E+00 | -0.1338998E-01 |
| 46 | -1.116978 | -2.632982 | 0.009059 | 0.1423602E+00 | 0.6102333E+00 | 0.1175681E+01 | 0.4382935E+01 | 0.7756490E-02 | 0.2131478E+00 | -0.2737372E+00 | -0.6058944E-01 |
| 47 | 0.131601 | 0.864888 | -0.001811 | 0.1335391E+00 | 0.6839710E+00 | 0.1460957E+01 | 0.3514980E+01 | 0.4114699E-01 | 0.2141678E+00 | -0.2573429E+00 | -0.4317510E-01 |
| 48 | 2.384615 | 0.713806 | 1.918149 | 0.1425407E+00 | 0.6025410E+00 | 0.1158521E+01 | 0.4448273E+01 | 0.5772023E-02 | 0.2121013E+00 | -0.2735673E+00 | -0.6146604E-01 |
| 49 | 1.885886 | -0.950164 | 2.922277 | 0.1309807E+00 | 0.5034487E+00 | 0.8824374E+00 | 0.4623844E+01 | 0.5675081E-01 | 0.1809026E+00 | -0.2359431E+00 | -0.5504046E-01 |
| 50 | -2.233353 | -1.980860 | -1.462545 | 0.1414935E+00 | 0.5386864E+00 | 0.1036307E+01 | 0.4914788E+01 | 0.6324016E-01 | 0.2000948E+00 | -0.2655180E+00 | -0.6542320E-01 |
| 53 | -0.638921 | 1.006159 | 0.800725 | 0.1406677E+00 | 0.7204865E+00 | 0.1645062E+01 | 0.3638966E+01 | 0.8496761E-01 | 0.2293238E+00 | -0.2785260E+00 | -0.4920221E-01 |
| 55 | 1.101920 | 2.528462 | -2.271826 | 0.1495011E+00 | 0.5630940E+00 | 0.1156268E+01 | 0.5153548E+01 | 0.7102011E-01 | 0.2147628E+00 | -0.2887522E+00 | -0.7398934E-01 |
| 56 | -3.552339 | 0.645262 | -1.310209 | 0.2425169E+00 | 0.8557144E+00 | 0.3081176E+01 | 0.7594880E+01 | 0.1011227E-01 | 0.4134127E+00 | -0.6128969E+00 | -0.1994841E+00 |
| 57 | -0.887900 | -2.770312 | -1.518839 | 0.2437752E+00 | 0.8603806E+00 | 0.3123235E+01 | 0.7619123E+01 | 0.1191703E-01 | 0.4165362E+00 | -0.6179772E+00 | -0.2014410E+00 |
| 58 | 3.199794 | -0.409674 | 2.477429 | 0.2395203E+00 | 0.8703235E+00 | 0.3081064E+01 | 0.7314246E+01 | 0.2835445E-01 | 0.4102939E+00 | -0.6030070E+00 | -0.1927130E+00 |
| 59 | 0.215977 | 1.634174 | -3.199682 | 0.2430679E+00 | 0.8643948E+00 | 0.3127724E+01 | 0.7547103E+01 | 0.1167719E-01 | 0.4158857E+00 | -0.6156726E+00 | -0.1997870E+00 |
| 60 | 0.427787 | 1.771965 | -1.529419 | 0.7611689E-01 | 0.3028115E+00 | 0.2638502E+00 | 0.3111066E+01 | 0.5495346E-01 | 0.8972136E-01 | -0.1037398E+00 | -0.1401848E-01 |
| 61 | -0.107087 | 3.088677 | -2.939796 | 0.2375457E+00 | 0.8832974E+00 | 0.3071594E+01 | 0.7108067E+01 | 0.2843677E-01 | 0.4088220E+00 | -0.5968196E+00 | -0.1879976E+00 |
| 62 | -1.456086 | 2.175088 | 0.957542 | 0.3362123E+00 | -0.1760325E+01 | 0.6416308E+01 | -0.6363697E+01 | 0.6174551E-02 | 0.1733698E+00 | -0.7868209E+00 | -0.6134511E+00 |
| 63 | -0.165530 | -3.190538 | 2.958088 | 0.2366543E+00 | 0.8886085E+00 | 0.3064047E+01 | 0.7021447E+01 | 0.2081994E-01 | 0.4080730E+00 | -0.5939939E+00 | -0.1859209E+00 |
| 64 | 0.740655 | -2.004097 | 2.924391 | 0.1565481E+00 | 0.5917933E+00 | 0.1280428E+01 | 0.5294879E+01 | 0.6467442E-01 | 0.2291936E+00 | -0.3104390E+00 | -0.8124531E-01 |
| 65 | 3.418331 | 1.543347 | -0.746815 | 0.2426642E+00 | 0.8645262E+00 | 0.3122393E+01 | 0.7525080E+01 | 0.1709278E-01 | 0.4151556E+00 | -0.6141796E+00 | -0.1990240E+00 |
| 66 | -0.852816 | -1.863618 | 3.024930 | 0.2415819E+00 | 0.8600987E+00 | 0.3089868E+01 | 0.7507678E+01 | 0.3751654E-02 | 0.4124058E+00 | -0.6097869E+00 | -0.1973811E+00 |
| 67 | -0.714720 | 0.145338 | 0.073593 | 0.1348773E+00 | 0.6954858E+00 | 0.1497894E+01 | 0.3514711E+01 | 0.3680592E-01 | 0.2177656E+00 | -0.2616598E+00 | -0.4389418E-01 |
| 68 | -2.153941 | 1.185142 | -1.783693 | 0.1438677E+00 | 0.5807769E+00 | 0.1124098E+01 | 0.4686795E+01 | 0.7539271E-02 | 0.2102121E+00 | -0.2752299E+00 | -0.6501785E-01 |
| 69 | 2.310570 | 0.422815 | 3.399553 | 0.2406335E+00 | 0.8606256E+00 | 0.3068353E+01 | 0.7454053E+01 | 0.2383225E-01 | 0.4107354E+00 | -0.6063145E+00 | -0.1955790E+00 |
| 70 | -3.109452 | 0.559354 | -2.750643 | 0.2372312E+00 | 0.8898293E+00 | 0.3084883E+01 | 0.7040327E+01 | 0.2631653E-01 | 0.4093336E+00 | -0.5962099E+00 | -0.1868763E+00 |
| 71 | -0.455996 | -2.534641 | 1.632343 | 0.1516199E+00 | 0.6434819E+00 | 0.1330540E+01 | 0.4616758E+01 | 0.8982360E-02 | 0.2310303E+00 | -0.3011901E+00 | -0.7015984E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 33 | -2.056501 | -0.946790 | -1.207670 | 0.3843617E-01 | 0.1682973E+00 | 0.4026252E-01 | 0.1792405E+01 | -0.7121044E+01 | 0.4061859E-01 | -0.3916285E-01 | 0.1455735E-02 |
| 37 | 0.838205 | -1.205648 | 2.335503 | 0.3662041E-01 | 0.1535363E+00 | 0.3061363E-01 | 0.1812484E+01 | -0.3185261E+01 | 0.3718446E-01 | -0.3598485E-01 | 0.1199607E-02 |
| 45 | -0.506554 | -1.231024 | 0.643441 | 0.1100461E-01 | 0.4924534E-01 | 0.1734284E-02 | 0.7618555E+00 | -0.1334409E+01 | 0.9770800E-02 | -0.7230264E-02 | 0.2540535E-02 |
| 51 | 1.319514 | 2.038685 | -1.343939 | 0.4010270E-01 | 0.1772746E+00 | 0.4503498E-01 | 0.1826372E+01 | -0.7910036E+01 | 0.4303617E-01 | -0.4175368E-01 | 0.1282493E-02 |
| 52 | -0.839077 | 1.075572 | -0.797415 | 0.1636566E-01 | 0.6221081E-01 | 0.3385594E-02 | 0.1168521E+01 | -0.1560706E+01 | 0.1339741E-01 | -0.1124212E-01 | 0.2155290E-02 |
| 54 | 1.222224 | 0.862467 | 0.788837 | 0.1405723E-01 | 0.5979573E-01 | 0.2831381E-02 | 0.9435741E+00 | -0.1438961E+01 | 0.1231686E-01 | -0.9684786E-02 | 0.2632073E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 64 | 1 | 2 | 1.908726 | 1.909160 | 23 |
| 2 | 35 | 1 | 13 | 2.325235 | 2.325781 | 27 |
| 3 | 66 | 1 | 24 | 1.741752 | 1.741812 | 21 |
| 4 | 71 | 1 | 26 | 1.902154 | 1.902366 | 23 |
| 5 | 63 | 1 | 28 | 1.748288 | 1.748298 | 21 |
| 6 | 49 | 2 | 11 | 1.978936 | 1.979847 | 23 |
| 7 | 59 | 3 | 4 | 1.739201 | 1.739263 | 21 |
| 8 | 60 | 3 | 15 | 2.198990 | 2.199710 | 25 |
| 9 | 55 | 3 | 21 | 1.928531 | 1.929097 | 23 |
| 10 | 61 | 3 | 22 | 1.747559 | 1.747572 | 24 |
| 11 | 34 | 3 | 23 | 1.949842 | 1.950182 | 23 |
| 12 | 70 | 5 | 9 | 1.747771 | 1.747788 | 21 |
| 13 | 65 | 6 | 7 | 1.739843 | 1.739883 | 21 |
| 14 | 39 | 6 | 15 | 2.165678 | 2.166322 | 25 |
| 15 | 40 | 6 | 20 | 1.923827 | 1.924206 | 23 |
| 16 | 38 | 6 | 21 | 1.960687 | 1.961390 | 23 |
| 17 | 41 | 6 | 27 | 1.747385 | 1.747395 | 21 |
| 18 | 50 | 8 | 10 | 1.948779 | 1.949568 | 23 |
| 19 | 57 | 8 | 12 | 1.738280 | 1.738352 | 21 |
| 20 | 44 | 8 | 14 | 2.191400 | 2.192184 | 25 |
| 21 | 43 | 8 | 18 | 1.747900 | 1.747915 | 20 |
| 22 | 46 | 8 | 26 | 1.925608 | 1.925981 | 23 |
| 23 | 32 | 9 | 10 | 1.932438 | 1.933099 | 23 |
| 24 | 31 | 9 | 14 | 2.226353 | 2.226983 | 25 |
| 25 | 56 | 9 | 19 | 1.740147 | 1.740238 | 23 |
| 26 | 68 | 9 | 23 | 1.931521 | 1.932026 | 23 |
| 27 | 42 | 11 | 13 | 2.121715 | 2.122316 | 25 |
| 28 | 48 | 11 | 20 | 1.928501 | 1.928971 | 23 |
| 29 | 69 | 11 | 25 | 1.743383 | 1.743406 | 21 |
| 30 | 58 | 11 | 29 | 1.744983 | 1.744991 | 20 |
| 31 | 36 | 13 | 17 | 1.644856 | 1.644956 | 21 |
| 32 | 67 | 14 | 17 | 1.662646 | 1.662664 | 20 |
| 33 | 47 | 15 | 17 | 1.667127 | 1.667173 | 21 |
| 34 | 53 | 16 | 17 | 1.653088 | 1.654087 | 20 |
| 35 | 62 | 16 | 30 | 0.976880 | 0.977100 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 8849.05 |
| System | 841.42 |
| Elapsed | 10035.87 |
Report data
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