GENERAL INFO
| Title: | /AsW As01W06O22-0H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115330 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | AsO22W6 |
| 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 | 0.64 |
| System | 0.02 |
| Elapsed | 0.70 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.40 |
| System | 0.03 |
| 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 | -209.3521 | eV |
| Kinetic Energy | 233.1380 | eV |
| Coulomb (Steric+OrbInt) Energy | -44.9860 | eV |
| XC Energy | -217.1063 | eV |
| Solvation | -12.1352 | eV |
| Total Bonding Energy | -250.4415 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000035854 |
| Orthogonalized Fragments: | 0.00032327836296 |
| SCF: | 0.00024555489717 |
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 |
|---|---|---|---|
| -2.06330912 | -2.31454514 | 0.49867476 | 3.14054777 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 1.92996807 | -29.77452859 | -40.60886813 | 11.44758488 | 37.04658613 | -13.37755295 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.957233 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.850 | 39.575 | 137.418 | 224.842 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 65.052 | 66.830 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 110.977 | 116.939 | |
| G (kJ.mol-1 // kcal.mol-1) | -24162.3 // -5774.9 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | -0.196467 | -2.386652 | 2.685306 |
| W | 0.187536 | 2.250938 | -2.623902 |
| W | 2.643490 | 2.275195 | -0.288132 |
| W | -1.707721 | -2.564555 | -0.759241 |
| W | -2.826715 | 0.407540 | -1.965687 |
| W | 2.439996 | -0.263399 | 2.424300 |
| O | 1.635982 | -1.971960 | 3.015550 |
| O | 0.500692 | 0.972390 | -3.757441 |
| O | -3.166553 | 0.449893 | -3.677320 |
| O | 4.136362 | 1.560522 | -0.822653 |
| O | -2.949935 | -1.533475 | -1.813424 |
| O | -0.262853 | -2.745491 | -1.705142 |
| O | 0.538394 | -0.538025 | 1.447242 |
| O | -1.497226 | -0.307808 | -0.357538 |
| O | 0.727765 | 1.319512 | -0.643898 |
| O | -1.105131 | 1.835973 | 1.527238 |
| O | -2.531747 | -4.095500 | -0.895466 |
| O | -4.244958 | 1.027061 | -1.176552 |
| O | 2.368793 | 1.356289 | 1.386361 |
| O | 1.920559 | 2.841633 | -2.019643 |
| O | -0.221265 | 3.646580 | -3.587844 |
| O | -1.562234 | 1.863437 | -1.897517 |
| O | -1.180849 | -1.440458 | 3.762716 |
| O | 2.673916 | 0.440143 | 4.000340 |
| O | -1.197939 | -2.653226 | 1.080934 |
| O | 3.028390 | 3.853743 | 0.343446 |
| O | -0.223690 | -4.000900 | 3.346132 |
| O | 3.973124 | -0.902820 | 1.906260 |
| As | -0.394315 | 0.690031 | 0.585994 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 29 |
| 3,-1 | 34 |
| 3,+1 | 6 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -0.196467 | -2.386652 | 2.685306 | 0.4361416E+07 |
| 2 | 0.187536 | 2.250938 | -2.623902 | 0.4361416E+07 |
| 3 | 2.643490 | 2.275195 | -0.288132 | 0.4361416E+07 |
| 4 | -1.707721 | -2.564555 | -0.759241 | 0.4361416E+07 |
| 5 | -2.826715 | 0.407540 | -1.965687 | 0.4361416E+07 |
| 6 | 2.439996 | -0.263399 | 2.424300 | 0.4361416E+07 |
| 7 | 1.635982 | -1.971960 | 3.015550 | 0.3189312E+03 |
| 8 | 0.500692 | 0.972390 | -3.757441 | 0.3193459E+03 |
| 9 | -3.166553 | 0.449893 | -3.677320 | 0.3193155E+03 |
| 10 | 4.136362 | 1.560522 | -0.822653 | 0.3193344E+03 |
| 11 | -2.949935 | -1.533475 | -1.813424 | 0.3189272E+03 |
| 12 | -0.262853 | -2.745491 | -1.705142 | 0.3193454E+03 |
| 13 | 0.538394 | -0.538025 | 1.447242 | 0.3189746E+03 |
| 14 | -1.497226 | -0.307808 | -0.357538 | 0.3189567E+03 |
| 15 | 0.727765 | 1.319512 | -0.643898 | 0.3189683E+03 |
| 16 | -1.105131 | 1.835973 | 1.527238 | 0.3193428E+03 |
| 17 | -2.531747 | -4.095500 | -0.895466 | 0.3193152E+03 |
| 18 | -4.244958 | 1.027061 | -1.176552 | 0.3193417E+03 |
| 19 | 2.368793 | 1.356289 | 1.386361 | 0.3187751E+03 |
| 20 | 1.920559 | 2.841633 | -2.019643 | 0.3189299E+03 |
| 21 | -0.221265 | 3.646580 | -3.587844 | 0.3193114E+03 |
| 22 | -1.562234 | 1.863437 | -1.897517 | 0.3188201E+03 |
| 23 | -1.180849 | -1.440458 | 3.762716 | 0.3193341E+03 |
| 24 | 2.673916 | 0.440143 | 4.000340 | 0.3193264E+03 |
| 25 | -1.197939 | -2.653226 | 1.080934 | 0.3187427E+03 |
| 26 | 3.028390 | 3.853743 | 0.343446 | 0.3193188E+03 |
| 27 | -0.223690 | -4.000900 | 3.346132 | 0.3193094E+03 |
| 28 | 3.973124 | -0.902820 | 1.906260 | 0.3193332E+03 |
| 29 | -0.394315 | 0.690031 | 0.585994 | 0.4276124E+05 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 30 | -2.362159 | -1.998434 | -1.309187 | 0.1483503E+00 | 0.5688882E+00 | 0.1152756E+01 | 0.5035782E+01 | 0.5393422E-01 | 0.2141812E+00 | -0.2861404E+00 | -0.7195918E-01 |
| 33 | 0.357596 | 1.558906 | -3.240366 | 0.2443789E+00 | 0.8678828E+00 | 0.3161244E+01 | 0.7584464E+01 | 0.9451856E-02 | 0.4189149E+00 | -0.6208591E+00 | -0.2019442E+00 |
| 34 | 0.443326 | 1.765329 | -1.585261 | 0.6584629E-01 | 0.2648336E+00 | 0.1918734E+00 | 0.2793781E+01 | 0.3146502E-01 | 0.7496755E-01 | -0.8372671E-01 | -0.8759157E-02 |
| 35 | -0.033289 | 3.007093 | -3.144249 | 0.2391738E+00 | 0.8881134E+00 | 0.3112252E+01 | 0.7150463E+01 | 0.2507033E-01 | 0.4126198E+00 | -0.6032113E+00 | -0.1905915E+00 |
| 37 | 1.444320 | -0.379309 | 1.908721 | 0.8374029E-01 | 0.3311909E+00 | 0.3253790E+00 | 0.3334972E+01 | 0.8806809E-01 | 0.1012198E+00 | -0.1196420E+00 | -0.1842211E-01 |
| 38 | 1.991223 | -1.160759 | 2.726386 | 0.1307332E+00 | 0.5046002E+00 | 0.8807126E+00 | 0.4598776E+01 | 0.5150954E-01 | 0.1807893E+00 | -0.2354286E+00 | -0.5463929E-01 |
| 39 | -1.577530 | -1.392319 | -0.534201 | 0.5778117E-01 | 0.2342312E+00 | 0.1434776E+00 | 0.2540654E+01 | 0.3622746E-02 | 0.6383440E-01 | -0.6911098E-01 | -0.5276587E-02 |
| 40 | -2.154393 | -3.392147 | -0.833301 | 0.2394998E+00 | 0.8938894E+00 | 0.3130719E+01 | 0.7120405E+01 | 0.2288621E-01 | 0.4141838E+00 | -0.6048953E+00 | -0.1907115E+00 |
| 41 | -0.741124 | 1.249665 | 1.045071 | 0.2088990E+00 | 0.5954186E+00 | 0.1721433E+01 | 0.8511736E+01 | 0.1316338E-02 | 0.3104050E+00 | -0.4719554E+00 | -0.1615504E+00 |
| 42 | -0.739705 | 2.030914 | -2.238954 | 0.1425215E+00 | 0.5810728E+00 | 0.1115432E+01 | 0.4611581E+01 | 0.5657704E-02 | 0.2084981E+00 | -0.2717281E+00 | -0.6322993E-01 |
| 43 | 0.777739 | -2.150670 | 2.850442 | 0.1564176E+00 | 0.5967662E+00 | 0.1287550E+01 | 0.5243463E+01 | 0.6033867E-01 | 0.2298411E+00 | -0.3104906E+00 | -0.8064954E-01 |
| 44 | 0.163030 | -1.419372 | 2.036391 | 0.5283349E-01 | 0.2124283E+00 | 0.1148369E+00 | 0.2413142E+01 | 0.2708008E-01 | 0.5676387E-01 | -0.6042067E-01 | -0.3656797E-02 |
| 46 | 2.240749 | 2.561163 | -1.202771 | 0.1373050E+00 | 0.5273095E+00 | 0.9760258E+00 | 0.4775562E+01 | 0.6436389E-01 | 0.1928099E+00 | -0.2537924E+00 | -0.6098252E-01 |
| 47 | 3.270952 | -0.610886 | 2.143362 | 0.2425535E+00 | 0.8752464E+00 | 0.3149057E+01 | 0.7427260E+01 | 0.2655206E-01 | 0.4167362E+00 | -0.6146608E+00 | -0.1979246E+00 |
| 49 | -0.922791 | 0.211104 | 0.128756 | 0.1609469E+00 | 0.3823732E+00 | 0.8726660E+00 | 0.8582167E+01 | 0.2941576E-01 | 0.2004618E+00 | -0.3053303E+00 | -0.1048685E+00 |
| 50 | 0.058456 | 0.104142 | 1.002173 | 0.1592888E+00 | 0.3749407E+00 | 0.8459945E+00 | 0.8602523E+01 | 0.2585830E-01 | 0.1968833E+00 | -0.3000314E+00 | -0.1031481E+00 |
| 51 | 1.106164 | 2.555678 | -2.284764 | 0.1489697E+00 | 0.5668975E+00 | 0.1154905E+01 | 0.5088682E+01 | 0.6670232E-01 | 0.2146813E+00 | -0.2876382E+00 | -0.7295692E-01 |
| 53 | 2.851421 | 3.130832 | 0.053911 | 0.2406529E+00 | 0.8670511E+00 | 0.3085090E+01 | 0.7399807E+01 | 0.2677454E-01 | 0.4118423E+00 | -0.6069218E+00 | -0.1950795E+00 |
| 54 | -2.140149 | 1.169746 | -1.933250 | 0.1438821E+00 | 0.5860944E+00 | 0.1136765E+01 | 0.4645051E+01 | 0.2902934E-02 | 0.2111173E+00 | -0.2757110E+00 | -0.6459372E-01 |
| 55 | 2.397675 | 0.588833 | 1.857596 | 0.1439420E+00 | 0.6067516E+00 | 0.1179726E+01 | 0.4490018E+01 | 0.7310468E-02 | 0.2146388E+00 | -0.2775898E+00 | -0.6295094E-01 |
| 56 | -3.009016 | 0.428670 | -2.892383 | 0.2387344E+00 | 0.8910834E+00 | 0.3116654E+01 | 0.7104820E+01 | 0.2731164E-01 | 0.4123050E+00 | -0.6018392E+00 | -0.1895342E+00 |
| 57 | -2.120668 | 0.059039 | -1.124646 | 0.7429652E-01 | 0.2971678E+00 | 0.2510783E+00 | 0.3044800E+01 | 0.6133763E-01 | 0.8722867E-01 | -0.1001654E+00 | -0.1293671E-01 |
| 58 | -0.924643 | -2.664466 | -1.273108 | 0.2449404E+00 | 0.8677257E+00 | 0.3170267E+01 | 0.7614911E+01 | 0.6222782E-02 | 0.4199399E+00 | -0.6229484E+00 | -0.2030085E+00 |
| 59 | -1.431258 | -2.601382 | 0.220229 | 0.1474508E+00 | 0.6316408E+00 | 0.1267258E+01 | 0.4489742E+01 | 0.3419917E-02 | 0.2234361E+00 | -0.2889621E+00 | -0.6552593E-01 |
| 60 | 0.146788 | 0.995005 | -0.002118 | 0.1545746E+00 | 0.3561707E+00 | 0.7778435E+00 | 0.8613609E+01 | 0.2706070E-01 | 0.1871916E+00 | -0.2853405E+00 | -0.9814891E-01 |
| 61 | 1.638856 | 1.774889 | -0.447768 | 0.8078458E-01 | 0.3203241E+00 | 0.3008569E+00 | 0.3247663E+01 | 0.7727353E-01 | 0.9673339E-01 | -0.1133858E+00 | -0.1665236E-01 |
| 62 | 2.492667 | 1.772454 | 0.593807 | 0.1423573E+00 | 0.5982553E+00 | 0.1149200E+01 | 0.4470536E+01 | 0.1166722E-01 | 0.2111477E+00 | -0.2727315E+00 | -0.6158382E-01 |
| 63 | -2.871415 | -0.622447 | -1.872008 | 0.1404195E+00 | 0.5348674E+00 | 0.1017861E+01 | 0.4887416E+01 | 0.5542232E-01 | 0.1980662E+00 | -0.2624156E+00 | -0.6434935E-01 |
| 64 | 3.453279 | 1.888096 | -0.578348 | 0.2430374E+00 | 0.8708861E+00 | 0.3146756E+01 | 0.7489282E+01 | 0.2266690E-01 | 0.4169107E+00 | -0.6160998E+00 | -0.1991891E+00 |
| 65 | -0.210565 | -3.259592 | 3.043062 | 0.2391280E+00 | 0.8903575E+00 | 0.3112762E+01 | 0.7130163E+01 | 0.2005672E-01 | 0.4129093E+00 | -0.6032293E+00 | -0.1903200E+00 |
| 66 | -3.597222 | 0.743637 | -1.539448 | 0.2443936E+00 | 0.8610511E+00 | 0.3130452E+01 | 0.7645405E+01 | 0.1202809E-01 | 0.4178037E+00 | -0.6203446E+00 | -0.2025409E+00 |
| 67 | -0.721447 | -2.520708 | 1.823713 | 0.1480982E+00 | 0.6330252E+00 | 0.1274136E+01 | 0.4512754E+01 | 0.7780735E-02 | 0.2245328E+00 | -0.2908093E+00 | -0.6627652E-01 |
| 68 | -0.730150 | -1.874960 | 3.270920 | 0.2431343E+00 | 0.8630035E+00 | 0.3120789E+01 | 0.7562712E+01 | 0.5128924E-02 | 0.4157775E+00 | -0.6158042E+00 | -0.2000267E+00 |
| 69 | 2.566817 | 0.117586 | 3.278755 | 0.2416661E+00 | 0.8666356E+00 | 0.3103851E+01 | 0.7455373E+01 | 0.2459889E-01 | 0.4136514E+00 | -0.6106439E+00 | -0.1969925E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 31 | -2.096205 | -1.094046 | -1.003060 | 0.3724974E-01 | 0.1581475E+00 | 0.3374028E-01 | 0.1810324E+01 | -0.3955825E+01 | 0.3828701E-01 | -0.3703714E-01 | 0.1249869E-02 |
| 32 | -0.880873 | 1.178705 | -0.822832 | 0.1459700E-01 | 0.5717328E-01 | 0.3067076E-02 | 0.1050815E+01 | -0.1687572E+01 | 0.1203215E-01 | -0.9770984E-02 | 0.2261168E-02 |
| 36 | 1.099085 | 0.920934 | 0.903519 | 0.1553874E-01 | 0.6037081E-01 | 0.3572403E-02 | 0.1104449E+01 | -0.1798306E+01 | 0.1283999E-01 | -0.1058727E-01 | 0.2252714E-02 |
| 45 | 0.819488 | -1.369368 | 2.251674 | 0.3694954E-01 | 0.1537497E+00 | 0.3051864E-01 | 0.1837161E+01 | -0.3081859E+01 | 0.3739425E-01 | -0.3635106E-01 | 0.1043188E-02 |
| 48 | -0.736992 | -1.189934 | 0.747651 | 0.9744291E-02 | 0.4279318E-01 | 0.1262741E-02 | 0.7158505E+00 | -0.1298789E+01 | 0.8408594E-02 | -0.6118892E-02 | 0.2289702E-02 |
| 52 | 1.166664 | 2.075900 | -1.419641 | 0.3979332E-01 | 0.1708865E+00 | 0.4108005E-01 | 0.1870348E+01 | -0.5268427E+01 | 0.4179846E-01 | -0.4087530E-01 | 0.9231600E-03 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 43 | 1 | 2 | 1.907590 | 1.908080 | 25 |
| 2 | 44 | 1 | 13 | 2.343127 | 2.344632 | 27 |
| 3 | 68 | 1 | 24 | 1.739283 | 1.739354 | 21 |
| 4 | 67 | 1 | 26 | 1.909978 | 1.910234 | 23 |
| 5 | 65 | 1 | 28 | 1.744485 | 1.744498 | 21 |
| 6 | 38 | 2 | 11 | 1.978686 | 1.979624 | 24 |
| 7 | 33 | 3 | 4 | 1.737141 | 1.737211 | 21 |
| 8 | 34 | 3 | 15 | 2.253846 | 2.255469 | 27 |
| 9 | 51 | 3 | 21 | 1.928060 | 1.928609 | 23 |
| 10 | 35 | 3 | 22 | 1.744740 | 1.744746 | 20 |
| 11 | 42 | 3 | 23 | 1.933776 | 1.934091 | 23 |
| 12 | 56 | 5 | 9 | 1.745558 | 1.745569 | 20 |
| 13 | 64 | 6 | 7 | 1.739292 | 1.739318 | 23 |
| 14 | 61 | 6 | 15 | 2.170231 | 2.171726 | 25 |
| 15 | 62 | 6 | 20 | 1.929709 | 1.930114 | 23 |
| 16 | 46 | 6 | 21 | 1.960003 | 1.960779 | 23 |
| 17 | 53 | 6 | 27 | 1.743231 | 1.743243 | 21 |
| 18 | 30 | 8 | 10 | 1.928088 | 1.928724 | 23 |
| 19 | 58 | 8 | 12 | 1.736407 | 1.736490 | 24 |
| 20 | 39 | 8 | 14 | 2.301865 | 2.303655 | 27 |
| 21 | 40 | 8 | 18 | 1.743951 | 1.743961 | 21 |
| 22 | 59 | 8 | 26 | 1.911541 | 1.911736 | 23 |
| 23 | 63 | 9 | 10 | 1.950874 | 1.951661 | 23 |
| 24 | 57 | 9 | 14 | 2.205766 | 2.207600 | 25 |
| 25 | 66 | 9 | 19 | 1.737226 | 1.737309 | 21 |
| 26 | 54 | 9 | 23 | 1.929558 | 1.930032 | 23 |
| 27 | 37 | 11 | 13 | 2.155494 | 2.157064 | 25 |
| 28 | 55 | 11 | 20 | 1.925039 | 1.925472 | 23 |
| 29 | 69 | 11 | 25 | 1.741721 | 1.741741 | 21 |
| 30 | 47 | 11 | 29 | 1.740031 | 1.740045 | 21 |
| 31 | 50 | 13 | 17 | 1.766300 | 1.766385 | 23 |
| 32 | 49 | 14 | 17 | 1.761349 | 1.761388 | 21 |
| 33 | 60 | 15 | 17 | 1.779872 | 1.779899 | 21 |
| 34 | 41 | 16 | 17 | 1.644500 | 1.644501 | 19 |
Timing
| Factor | |
|---|---|
| Cpu | 6821.25 |
| System | 685.35 |
| Elapsed | 7771.45 |
Report data
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