GENERAL INFO
| Title: | /SiTaW Si01Ta01W02O13-1H-iso-1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115388 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HO13SiTaW2 |
| 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 | 0.36 |
| System | 0.02 |
| Elapsed | 0.46 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.60 |
| System | 0.03 |
| Elapsed | 0.67 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.32 |
| System | 0.06 |
| Elapsed | 1.42 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.34 |
| System | 0.02 |
| Elapsed | 1.88 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.46 |
| System | 0.02 |
| Elapsed | 0.81 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -114.3559 | eV |
| Kinetic Energy | 133.1854 | eV |
| Coulomb (Steric+OrbInt) Energy | -1.8119 | eV |
| XC Energy | -147.8109 | eV |
| Solvation | -26.8358 | eV |
| Total Bonding Energy | -157.6291 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000027494 |
| Orthogonalized Fragments: | 0.00017902162283 |
| SCF: | 0.00014024102431 |
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 |
|---|---|---|---|
| 3.53780660 | 8.11759361 | -3.62012009 | 9.56643460 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 11.88437935 | -5.73864205 | -1.23461281 | 15.13816019 | 2.49786408 | -27.02253955 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.434693 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.863 | 35.148 | 76.298 | 157.309 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 44.678 | 46.456 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 65.775 | 71.737 | |
| G (kJ.mol-1 // kcal.mol-1) | -15208.3 // -3634.9 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -2.036763 | 0.275121 | -1.207626 |
| O | 1.058838 | 1.482178 | -1.586280 |
| O | 0.953477 | -1.895951 | -1.238204 |
| O | -1.822449 | -2.739973 | 0.107459 |
| O | 2.809654 | -0.345767 | -2.621999 |
| O | 3.084938 | -0.197972 | 0.136498 |
| O | -1.284497 | 2.670543 | -2.440541 |
| O | -1.051566 | 2.741204 | 0.331340 |
| O | -1.505329 | -2.105658 | -2.663224 |
| O | 0.083513 | 0.009118 | 0.135465 |
| O | 0.919460 | -1.158622 | 2.526152 |
| O | -1.622051 | -0.023620 | 2.255581 |
| O | 0.647057 | 1.512513 | 2.301343 |
| W | -0.803268 | 1.688618 | -1.057546 |
| W | 1.877208 | -0.249839 | -1.125547 |
| Ta | -1.067859 | -1.552374 | -1.000356 |
| Si | -0.052498 | -0.028952 | 1.963460 |
| H | 0.078533 | 2.167635 | 1.838725 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 18 |
| 3,-1 | 21 |
| 3,+1 | 4 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -2.036763 | 0.275121 | -1.207626 | 0.3189464E+03 |
| 2 | 1.058838 | 1.482178 | -1.586280 | 0.3189450E+03 |
| 3 | 0.953477 | -1.895951 | -1.238204 | 0.3189374E+03 |
| 4 | -1.822449 | -2.739973 | 0.107459 | 0.3191372E+03 |
| 5 | 2.809654 | -0.345767 | -2.621999 | 0.3192299E+03 |
| 6 | 3.084938 | -0.197972 | 0.136498 | 0.3192883E+03 |
| 7 | -1.284497 | 2.670543 | -2.440541 | 0.3192369E+03 |
| 8 | -1.051566 | 2.741204 | 0.331340 | 0.3192471E+03 |
| 9 | -1.505329 | -2.105658 | -2.663224 | 0.3190980E+03 |
| 10 | 0.083513 | 0.009118 | 0.135465 | 0.3187538E+03 |
| 11 | 0.919460 | -1.158622 | 2.526152 | 0.3187711E+03 |
| 12 | -1.622051 | -0.023620 | 2.255581 | 0.3187851E+03 |
| 13 | 0.647057 | 1.512513 | 2.301343 | 0.3186182E+03 |
| 14 | -0.803268 | 1.688618 | -1.057546 | 0.4361416E+07 |
| 15 | 1.877208 | -0.249839 | -1.125547 | 0.4361416E+07 |
| 16 | -1.067859 | -1.552374 | -1.000356 | 0.3882647E+07 |
| 17 | -0.052498 | -0.028952 | 1.963460 | 0.1943546E+04 |
| 18 | 0.078533 | 2.167635 | 1.838725 | 0.4664971E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 19 | -1.475853 | -2.193394 | -0.405132 | 0.2129204E+00 | 0.7705799E+00 | 0.2372781E+01 | 0.6789287E+01 | 0.9556316E-02 | 0.3464170E+00 | -0.5001890E+00 | -0.1537720E+00 |
| 20 | -1.301470 | -1.847718 | -1.895573 | 0.2041550E+00 | 0.7727382E+00 | 0.2249933E+01 | 0.6312199E+01 | 0.3230492E-01 | 0.3320263E+00 | -0.4708680E+00 | -0.1388417E+00 |
| 21 | -1.562461 | -0.584196 | -1.102425 | 0.9967490E-01 | 0.4072553E+00 | 0.5129091E+00 | 0.3625680E+01 | 0.6696629E-01 | 0.1293999E+00 | -0.1569861E+00 | -0.2758611E-01 |
| 22 | -0.001761 | -1.716478 | -1.119447 | 0.1037438E+00 | 0.4192666E+00 | 0.5549001E+00 | 0.3764664E+01 | 0.6613216E-01 | 0.1356444E+00 | -0.1664721E+00 | -0.3082770E-01 |
| 23 | -0.472637 | -0.744106 | -0.404422 | 0.6895166E-01 | 0.2775793E+00 | 0.2153490E+00 | 0.2878286E+01 | 0.6895941E-01 | 0.7955291E-01 | -0.8971099E-01 | -0.1015808E-01 |
| 25 | 2.377471 | -0.300174 | -1.934641 | 0.2258571E+00 | 0.8712369E+00 | 0.2826756E+01 | 0.6625211E+01 | 0.2768799E-01 | 0.3857115E+00 | -0.5536138E+00 | -0.1679023E+00 |
| 26 | 2.532439 | -0.222263 | -0.442511 | 0.2377774E+00 | 0.8506925E+00 | 0.2990737E+01 | 0.7392506E+01 | 0.4360403E-02 | 0.4038133E+00 | -0.5949535E+00 | -0.1911402E+00 |
| 29 | 1.374503 | -1.123230 | -1.178900 | 0.1651927E+00 | 0.6048199E+00 | 0.1380059E+01 | 0.5666372E+01 | 0.6074300E-01 | 0.2436006E+00 | -0.3359962E+00 | -0.9239561E-01 |
| 30 | 0.001961 | -0.014558 | 1.219146 | 0.8602526E-01 | 0.3468750E+00 | 0.3823123E+00 | 0.3330301E+01 | 0.2036196E-01 | 0.1059458E+00 | -0.1251728E+00 | -0.1922700E-01 |
| 31 | 0.946130 | -0.111967 | -0.464331 | 0.7739027E-01 | 0.2944505E+00 | 0.2571039E+00 | 0.3289108E+01 | 0.3409771E-01 | 0.8942839E-01 | -0.1052442E+00 | -0.1581577E-01 |
| 32 | 1.430747 | 0.663609 | -1.356688 | 0.1346195E+00 | 0.5033053E+00 | 0.9014922E+00 | 0.4841295E+01 | 0.6619398E-01 | 0.1854113E+00 | -0.2449962E+00 | -0.5958496E-01 |
| 33 | -0.707732 | -0.023929 | 2.081401 | 0.1592034E+00 | 0.9473099E+00 | 0.2386724E+01 | 0.3401797E+01 | 0.1284490E-01 | 0.2921582E+00 | -0.3474888E+00 | -0.5533068E-01 |
| 34 | -0.343019 | 0.817653 | -0.434225 | 0.7171810E-01 | 0.2708076E+00 | 0.2127383E+00 | 0.3150167E+01 | 0.2892425E-01 | 0.8067998E-01 | -0.9365806E-01 | -0.1297808E-01 |
| 35 | 0.356120 | -0.499605 | 2.194684 | 0.1603851E+00 | 0.9595046E+00 | 0.2447667E+01 | 0.3400214E+01 | 0.2489070E-01 | 0.2958558E+00 | -0.3518355E+00 | -0.5597966E-01 |
| 36 | 0.223877 | 0.608585 | 2.089296 | 0.1173759E+00 | 0.5359309E+00 | 0.9561822E+00 | 0.3618008E+01 | 0.6350742E-01 | 0.1701136E+00 | -0.2062444E+00 | -0.3613085E-01 |
| 37 | -0.315486 | 2.316201 | 1.263268 | 0.2431347E-01 | 0.8478696E-01 | 0.2284038E-01 | 0.1658425E+01 | 0.6315944E-01 | 0.1999003E-01 | -0.1878331E-01 | 0.1206713E-02 |
| 38 | -1.061359 | 2.216808 | -1.805217 | 0.2273546E+00 | 0.8767639E+00 | 0.2864232E+01 | 0.6656357E+01 | 0.2328189E-01 | 0.3892962E+00 | -0.5594015E+00 | -0.1701053E+00 |
| 39 | -0.937274 | 2.257364 | -0.305684 | 0.2301255E+00 | 0.8289105E+00 | 0.2799963E+01 | 0.7184229E+01 | 0.4308225E-02 | 0.3862802E+00 | -0.5653328E+00 | -0.1790526E+00 |
| 40 | -1.454225 | 0.926154 | -1.130546 | 0.1687366E+00 | 0.6197952E+00 | 0.1448977E+01 | 0.5728579E+01 | 0.6192517E-01 | 0.2512386E+00 | -0.3475284E+00 | -0.9628981E-01 |
| 42 | 0.185943 | 1.565363 | -1.326058 | 0.1429467E+00 | 0.5322140E+00 | 0.1026734E+01 | 0.5059998E+01 | 0.6681122E-01 | 0.2009107E+00 | -0.2687680E+00 | -0.6785724E-01 |
| 43 | 0.207516 | 2.016993 | 1.945142 | 0.3342028E+00 | -0.1665141E+01 | 0.6085036E+01 | -0.6660584E+01 | 0.8774500E-02 | 0.1845936E+00 | -0.7854726E+00 | -0.6008789E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 24 | -0.203969 | 1.458264 | 0.863946 | 0.1012819E-01 | 0.4099535E-01 | 0.1128206E-02 | 0.7969511E+00 | -0.1267552E+01 | 0.8193861E-02 | -0.6138886E-02 | 0.2054975E-02 |
| 27 | -0.924030 | -0.120064 | -0.652280 | 0.3444404E-01 | 0.1283121E+00 | 0.1859793E-01 | 0.1958254E+01 | -0.2136266E+01 | 0.3185484E-01 | -0.3163165E-01 | 0.2231882E-03 |
| 28 | 0.239433 | -0.973436 | -0.664247 | 0.3543492E-01 | 0.1335570E+00 | 0.1972742E-01 | 0.1972418E+01 | -0.2071222E+01 | 0.3323576E-01 | -0.3308227E-01 | 0.1534903E-03 |
| 41 | 0.520049 | 0.713026 | -0.765960 | 0.3806733E-01 | 0.1539487E+00 | 0.3249612E-01 | 0.1928226E+01 | -0.4780624E+01 | 0.3802677E-01 | -0.3756637E-01 | 0.4603970E-03 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 40 | 1 | 3 | 1.882022 | 1.882279 | 23 |
| 2 | 21 | 1 | 4 | 2.078815 | 2.079303 | 25 |
| 3 | 42 | 2 | 3 | 1.946694 | 1.947243 | 23 |
| 4 | 32 | 2 | 6 | 1.970250 | 1.970832 | 23 |
| 5 | 38 | 3 | 10 | 1.763075 | 1.763093 | 21 |
| 6 | 39 | 3 | 11 | 1.760283 | 1.760331 | 21 |
| 7 | 34 | 3 | 13 | 2.242849 | 2.243266 | 26 |
| 8 | 22 | 4 | 5 | 2.064078 | 2.064556 | 25 |
| 9 | 19 | 4 | 7 | 1.790824 | 1.790891 | 22 |
| 10 | 20 | 4 | 12 | 1.806277 | 1.806289 | 21 |
| 11 | 23 | 4 | 13 | 2.248112 | 2.248526 | 26 |
| 12 | 29 | 5 | 6 | 1.890941 | 1.891190 | 23 |
| 13 | 25 | 6 | 8 | 1.765793 | 1.765749 | 21 |
| 14 | 26 | 6 | 9 | 1.747587 | 1.747637 | 21 |
| 15 | 31 | 6 | 13 | 2.207838 | 2.208507 | 25 |
| 16 | 37 | 11 | 18 | 1.969344 | 1.987493 | 26 |
| 17 | 30 | 13 | 14 | 1.833443 | 1.833448 | 23 |
| 18 | 35 | 14 | 15 | 1.592948 | 1.592990 | 21 |
| 19 | 33 | 14 | 16 | 1.596515 | 1.596556 | 20 |
| 20 | 36 | 14 | 17 | 1.726168 | 1.726652 | 21 |
| 21 | 43 | 17 | 18 | 0.983066 | 0.983126 | 16 |
Timing
| Factor | |
|---|---|
| Cpu | 2608.24 |
| System | 182.57 |
| Elapsed | 2908.54 |
Report data
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