GENERAL INFO
| Title: | /SiTaW Si01Ta01W02O13-3H-iso-4 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115374 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H3O13SiTaW2 |
| 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 | 0.03 |
| Elapsed | 0.39 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.60 |
| System | 0.02 |
| Elapsed | 0.66 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.32 |
| System | 0.04 |
| Elapsed | 1.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.34 |
| System | 0.03 |
| Elapsed | 1.42 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.45 |
| System | 0.03 |
| Elapsed | 0.51 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -122.7020 | eV |
| Kinetic Energy | 136.8859 | eV |
| Coulomb (Steric+OrbInt) Energy | -23.9920 | eV |
| XC Energy | -142.5548 | eV |
| Solvation | -7.1882 | eV |
| Total Bonding Energy | -159.5511 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000027560 |
| Orthogonalized Fragments: | 0.00019992154170 |
| SCF: | 0.00015460845893 |
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 |
|---|---|---|---|
| -0.52950886 | -3.40709673 | 9.46158695 | 10.07026888 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -0.16167050 | 1.00099231 | -8.16148784 | -8.60512620 | 1.30694285 | 8.76679670 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.018333 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.871 | 35.274 | 76.416 | 157.560 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 58.360 | 60.137 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 67.717 | 73.679 | |
| G (kJ.mol-1 // kcal.mol-1) | -15336.8 // -3665.6 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -1.925872 | 0.059228 | -1.294518 |
| O | 1.098872 | 1.520984 | -1.574827 |
| O | 0.853550 | -1.727309 | -1.529330 |
| O | -1.517101 | -2.494342 | 0.342852 |
| O | 2.993275 | -0.279761 | -2.640248 |
| O | 3.014733 | -0.146412 | 0.115709 |
| O | -1.473623 | 2.807461 | -2.299493 |
| O | -1.024070 | 2.645832 | 0.529158 |
| O | -1.687081 | -2.510724 | -2.411293 |
| O | 0.131439 | -0.093985 | 0.261816 |
| O | 1.124239 | -1.094264 | 2.559667 |
| O | -1.405875 | -0.242767 | 2.529319 |
| O | 0.618200 | 1.570491 | 2.328175 |
| Ta | -0.823232 | 1.735115 | -1.024895 |
| W | -1.031861 | -1.595425 | -1.070230 |
| W | 1.935198 | -0.143251 | -1.254831 |
| Si | 0.115706 | 0.049459 | 1.914643 |
| H | 0.073342 | 2.181674 | 1.732424 |
| H | 0.804406 | -1.430626 | 3.418048 |
| H | -1.874445 | 0.583422 | 2.752954 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 20 |
| 3,-1 | 24 |
| 3,+1 | 5 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -1.925872 | 0.059228 | -1.294518 | 0.3189172E+03 |
| 2 | 1.098872 | 1.520984 | -1.574827 | 0.3189120E+03 |
| 3 | 0.853550 | -1.727309 | -1.529330 | 0.3189339E+03 |
| 4 | -1.517101 | -2.494342 | 0.342852 | 0.3193145E+03 |
| 5 | 2.993275 | -0.279761 | -2.640248 | 0.3192864E+03 |
| 6 | 3.014733 | -0.146412 | 0.115709 | 0.3193096E+03 |
| 7 | -1.473623 | 2.807461 | -2.299493 | 0.3191441E+03 |
| 8 | -1.024070 | 2.645832 | 0.529158 | 0.3190905E+03 |
| 9 | -1.687081 | -2.510724 | -2.411293 | 0.3192803E+03 |
| 10 | 0.131439 | -0.093985 | 0.261816 | 0.3186247E+03 |
| 11 | 1.124239 | -1.094264 | 2.559667 | 0.3185388E+03 |
| 12 | -1.405875 | -0.242767 | 2.529319 | 0.3185622E+03 |
| 13 | 0.618200 | 1.570491 | 2.328175 | 0.3186087E+03 |
| 14 | -0.823232 | 1.735115 | -1.024895 | 0.3882647E+07 |
| 15 | -1.031861 | -1.595425 | -1.070230 | 0.4361416E+07 |
| 16 | 1.935198 | -0.143251 | -1.254831 | 0.4361416E+07 |
| 17 | 0.115706 | 0.049459 | 1.914643 | 0.1943414E+04 |
| 18 | 0.073342 | 2.181674 | 1.732424 | 0.4242970E+00 |
| 19 | 0.804406 | -1.430626 | 3.418048 | 0.4648234E+00 |
| 20 | -1.874445 | 0.583422 | 2.752954 | 0.4658045E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 21 | -1.391895 | 0.840743 | -1.159386 | 0.1131242E+00 | 0.4713804E+00 | 0.6902704E+00 | 0.3868129E+01 | 0.4993200E-01 | 0.1545367E+00 | -0.1912284E+00 | -0.3669164E-01 |
| 22 | -0.514615 | -0.051730 | 2.167953 | 0.1358652E+00 | 0.6836569E+00 | 0.1491531E+01 | 0.3619281E+01 | 0.8682193E-01 | 0.2170406E+00 | -0.2631669E+00 | -0.4612635E-01 |
| 23 | -0.331793 | 0.795401 | -0.346504 | 0.4447942E-01 | 0.1805863E+00 | 0.7974902E-01 | 0.2130723E+01 | 0.8827322E-02 | 0.4613019E-01 | -0.4711380E-01 | -0.9836148E-03 |
| 25 | 0.193068 | 1.606820 | -1.305635 | 0.1166144E+00 | 0.4871616E+00 | 0.7448376E+00 | 0.3937257E+01 | 0.4098748E-01 | 0.1611136E+00 | -0.2004369E+00 | -0.3932323E-01 |
| 27 | 1.005176 | -0.115196 | -0.461844 | 0.5288542E-01 | 0.2069525E+00 | 0.1090266E+00 | 0.2481051E+01 | 0.1271621E-01 | 0.5588624E-01 | -0.6003436E-01 | -0.4148114E-02 |
| 28 | 1.479222 | 0.741626 | -1.414746 | 0.1630817E+00 | 0.6219427E+00 | 0.1392582E+01 | 0.5393512E+01 | 0.3956532E-01 | 0.2434261E+00 | -0.3313665E+00 | -0.8794041E-01 |
| 29 | -1.295498 | -2.083240 | -0.304805 | 0.2406920E+00 | 0.8566111E+00 | 0.3059007E+01 | 0.7492019E+01 | 0.8420670E-03 | 0.4101746E+00 | -0.6061964E+00 | -0.1960218E+00 |
| 30 | -0.431437 | -0.820047 | -0.370818 | 0.5794982E-01 | 0.2269316E+00 | 0.1356993E+00 | 0.2635148E+01 | 0.1414930E-01 | 0.6273854E-01 | -0.6874417E-01 | -0.6005631E-02 |
| 32 | -1.303225 | -1.212802 | 1.273819 | 0.6359592E-02 | 0.2555658E-01 | 0.9032132E-03 | 0.5886076E+00 | 0.2208300E+02 | 0.4886213E-02 | -0.3383282E-02 | 0.1502932E-02 |
| 34 | 0.122524 | -0.011210 | 1.231187 | 0.1348065E+00 | 0.7140778E+00 | 0.1530894E+01 | 0.3420205E+01 | 0.1057518E-01 | 0.2207752E+00 | -0.2630309E+00 | -0.4225571E-01 |
| 35 | 0.314921 | 0.681609 | 2.076302 | 0.1415805E+00 | 0.7188907E+00 | 0.1633642E+01 | 0.3686572E+01 | 0.7972196E-01 | 0.2302419E+00 | -0.2807611E+00 | -0.5051920E-01 |
| 36 | -1.173341 | 2.312333 | -1.709822 | 0.2137742E+00 | 0.8091024E+00 | 0.2468482E+01 | 0.6509313E+01 | 0.2213129E-01 | 0.3542963E+00 | -0.5063169E+00 | -0.1520207E+00 |
| 37 | -0.928711 | 2.223518 | -0.188755 | 0.2013803E+00 | 0.7408668E+00 | 0.2131141E+01 | 0.6435291E+01 | 0.2236122E-01 | 0.3221317E+00 | -0.4590467E+00 | -0.1369150E+00 |
| 38 | -0.290286 | 2.298163 | 1.321002 | 0.4767924E-01 | 0.1263831E+00 | 0.8955741E-01 | 0.3418270E+01 | 0.2490149E-01 | 0.3906433E-01 | -0.4653289E-01 | -0.7468557E-02 |
| 39 | 0.520146 | -0.424399 | 2.195596 | 0.1393981E+00 | 0.7127979E+00 | 0.1628038E+01 | 0.3623053E+01 | 0.8922479E-01 | 0.2264040E+00 | -0.2746085E+00 | -0.4820452E-01 |
| 40 | -1.385272 | -2.089800 | -1.794778 | 0.2349207E+00 | 0.8901362E+00 | 0.3029877E+01 | 0.6924030E+01 | 0.2429580E-01 | 0.4051615E+00 | -0.5877889E+00 | -0.1826274E+00 |
| 41 | -0.027917 | -1.650559 | -1.302772 | 0.1416043E+00 | 0.5453805E+00 | 0.1033842E+01 | 0.4860801E+01 | 0.4993027E-01 | 0.2013545E+00 | -0.2663639E+00 | -0.6500938E-01 |
| 43 | -1.498841 | -0.706378 | -1.180492 | 0.1619088E+00 | 0.6121100E+00 | 0.1357503E+01 | 0.5414616E+01 | 0.4381536E-01 | 0.2401158E+00 | -0.3272042E+00 | -0.8708835E-01 |
| 44 | 1.348648 | -0.977870 | -1.388457 | 0.1443375E+00 | 0.5561618E+00 | 0.1077819E+01 | 0.4920894E+01 | 0.5063657E-01 | 0.2067275E+00 | -0.2744146E+00 | -0.6768708E-01 |
| 45 | 2.507085 | -0.217331 | -2.003078 | 0.2363775E+00 | 0.8892138E+00 | 0.3053479E+01 | 0.7002996E+01 | 0.2333086E-01 | 0.4076673E+00 | -0.5930312E+00 | -0.1853639E+00 |
| 46 | 2.520856 | -0.145095 | -0.512449 | 0.2402276E+00 | 0.8546474E+00 | 0.3046108E+01 | 0.7485101E+01 | 0.1226597E-02 | 0.4089880E+00 | -0.6043142E+00 | -0.1953261E+00 |
| 47 | -1.765265 | 0.398491 | 2.701063 | 0.3373301E+00 | -0.1746485E+01 | 0.6420748E+01 | -0.6449710E+01 | 0.7825847E-02 | 0.1782659E+00 | -0.7931531E+00 | -0.6148871E+00 |
| 48 | 0.193770 | 2.043548 | 1.864287 | 0.3030416E+00 | -0.1489742E+01 | 0.4996516E+01 | -0.6324202E+01 | 0.4939451E-02 | 0.1442693E+00 | -0.6609741E+00 | -0.5167048E+00 |
| 49 | 0.873514 | -1.352011 | 3.223905 | 0.3373241E+00 | -0.1758565E+01 | 0.6440188E+01 | -0.6405215E+01 | 0.7190214E-02 | 0.1762386E+00 | -0.7921183E+00 | -0.6158798E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 24 | -0.254606 | 1.329356 | 0.888009 | 0.1298757E-01 | 0.4828102E-01 | 0.1828138E-02 | 0.1024196E+01 | -0.1429226E+01 | 0.1010722E-01 | -0.8144187E-02 | 0.1963034E-02 |
| 26 | 0.348652 | 0.798961 | -0.683696 | 0.2751866E-01 | 0.1003622E+00 | 0.1179910E-01 | 0.1722220E+01 | -0.2294651E+01 | 0.2392894E-01 | -0.2276733E-01 | 0.1161611E-02 |
| 31 | -1.288364 | -1.204222 | 1.263785 | 0.6359551E-02 | 0.2556525E-01 | 0.8801678E-03 | 0.5884016E+00 | -0.2340415E+02 | 0.4887651E-02 | -0.3383990E-02 | 0.1503661E-02 |
| 33 | 0.523298 | -0.808342 | -0.684034 | 0.3251522E-01 | 0.1300524E+00 | 0.2318827E-01 | 0.1755116E+01 | -0.5284882E+01 | 0.3118611E-01 | -0.2985912E-01 | 0.1326989E-02 |
| 42 | -0.788579 | 0.293221 | -0.584088 | 0.2872378E-01 | 0.1067456E+00 | 0.1267197E-01 | 0.1739132E+01 | -0.2080057E+01 | 0.2552613E-01 | -0.2436586E-01 | 0.1160270E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 21 | 1 | 3 | 2.024131 | 2.024654 | 24 |
| 2 | 43 | 1 | 4 | 1.894053 | 1.894395 | 23 |
| 3 | 25 | 2 | 3 | 2.010662 | 2.011293 | 25 |
| 4 | 28 | 2 | 6 | 1.889845 | 1.890165 | 23 |
| 5 | 36 | 3 | 10 | 1.788165 | 1.788181 | 22 |
| 6 | 37 | 3 | 11 | 1.812408 | 1.812512 | 23 |
| 7 | 23 | 3 | 13 | 2.431589 | 2.432019 | 27 |
| 8 | 41 | 4 | 5 | 1.944978 | 1.945549 | 23 |
| 9 | 29 | 4 | 7 | 1.743648 | 1.743691 | 21 |
| 10 | 40 | 4 | 12 | 1.750867 | 1.750876 | 21 |
| 11 | 30 | 4 | 13 | 2.319900 | 2.320253 | 27 |
| 12 | 44 | 5 | 6 | 1.937667 | 1.938205 | 23 |
| 13 | 45 | 6 | 8 | 1.748583 | 1.748595 | 21 |
| 14 | 46 | 6 | 9 | 1.744645 | 1.744677 | 21 |
| 15 | 27 | 6 | 13 | 2.357157 | 2.357542 | 27 |
| 16 | 32 | 7 | 16 | 3.140477 | 3.201057 | 35 |
| 17 | 38 | 11 | 18 | 1.693400 | 1.701710 | 23 |
| 18 | 34 | 13 | 14 | 1.659115 | 1.659121 | 21 |
| 19 | 39 | 14 | 15 | 1.655686 | 1.656393 | 21 |
| 20 | 22 | 14 | 16 | 1.666862 | 1.667583 | 20 |
| 21 | 35 | 14 | 17 | 1.654403 | 1.654679 | 20 |
| 22 | 49 | 15 | 19 | 0.975833 | 0.976054 | 18 |
| 23 | 47 | 16 | 20 | 0.975786 | 0.975988 | 18 |
| 24 | 48 | 17 | 18 | 1.012587 | 1.012641 | 16 |
Timing
| Factor | |
|---|---|
| Cpu | 2857.15 |
| System | 188.36 |
| Elapsed | 3164.98 |
Report data
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