GENERAL INFO

Title: /SiMoW Si01Mo01W05O22-1H-iso-4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114660
Program: ADF 2019
Author: Buils, Jordi
Formula: HMoO22SiW5
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

ATOM INFO

Atomic coordinates [Å] (optimized)

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 0.31
System 0.03
Elapsed 0.37

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.55
System 0.03
Elapsed 0.61

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.68
System 0.03
Elapsed 0.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.42
System 0.02
Elapsed 0.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.18
System 0.04
Elapsed 1.27

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -207.7259 eV
Kinetic Energy 231.8423 eV
Coulomb (Steric+OrbInt) Energy -50.6082 eV
XC Energy -220.0692 eV
Solvation -12.2572 eV
Total Bonding Energy -258.8183 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000045745
Orthogonalized Fragments: 0.00027169433055
SCF: 0.00021911641702

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
-4.42627948 0.48418763 1.64424771 4.74657120

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.03767344 -40.09063795 -44.15433153 20.49709826 47.02516828 -18.45942482

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.310530 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.581 39.349 127.462 214.393
Internal Energy (kcal.mol-1): 0.889 0.889 72.416 74.193
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 109.716 115.678
G (kJ.mol-1 // kcal.mol-1) -24926.7 // -5957.6

QTAIM

Geometry in the CP search

Atom x y z
W -0.231585 -2.299132 2.658285
W 0.148333 2.308762 -2.547194
W 2.670803 2.246410 -0.349275
W -2.756402 0.375107 -1.887161
W 2.383829 -0.198851 2.459892
O 1.561185 -1.868623 3.136198
O 0.435085 1.043050 -3.704878
O -3.051402 0.472173 -3.608181
O 4.049881 1.402289 -0.996417
O -2.966152 -1.569753 -1.812497
O -0.304834 -2.874060 -1.867003
O 0.546763 -0.456838 1.433058
O -1.308518 -0.370156 -0.500632
O 0.753019 1.338055 -0.628698
O -1.090536 1.621854 1.374599
O -2.557215 -4.109750 -0.855287
O -4.190267 0.950915 -1.085547
O 2.445975 1.376113 1.352971
O 1.884688 2.945103 -2.009821
O -0.325307 3.710472 -3.479486
O -1.572964 1.915615 -1.749261
O -1.325515 -1.325323 3.602169
O 2.562606 0.584321 4.009226
O -1.044811 -2.678022 0.984016
O 3.239128 3.784902 0.255089
O -0.306400 -3.886346 3.387633
O 3.921621 -0.901944 2.033184
Mo -1.670388 -2.613010 -0.834276
Si -0.276181 0.546448 0.414337
H -1.515639 2.342920 0.871054

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 -0.231585 -2.299132 2.658285 0.4361416E+07
2 0.148333 2.308762 -2.547194 0.4361416E+07
3 2.670803 2.246410 -0.349275 0.4361416E+07
4 -2.756402 0.375107 -1.887161 0.4361416E+07
5 2.383829 -0.198851 2.459892 0.4361416E+07
6 1.561185 -1.868623 3.136198 0.3189320E+03
7 0.435085 1.043050 -3.704878 0.3193359E+03
8 -3.051402 0.472173 -3.608181 0.3193047E+03
9 4.049881 1.402289 -0.996417 0.3193205E+03
10 -2.966152 -1.569753 -1.812497 0.3190018E+03
11 -0.304834 -2.874060 -1.867003 0.3194571E+03
12 0.546763 -0.456838 1.433058 0.3186116E+03
13 -1.308518 -0.370156 -0.500632 0.3186364E+03
14 0.753019 1.338055 -0.628698 0.3186383E+03
15 -1.090536 1.621854 1.374599 0.3185598E+03
16 -2.557215 -4.109750 -0.855287 0.3194357E+03
17 -4.190267 0.950915 -1.085547 0.3193247E+03
18 2.445975 1.376113 1.352971 0.3187809E+03
19 1.884688 2.945103 -2.009821 0.3189355E+03
20 -0.325307 3.710472 -3.479486 0.3192934E+03
21 -1.572964 1.915615 -1.749261 0.3188445E+03
22 -1.325515 -1.325323 3.602169 0.3193173E+03
23 2.562606 0.584321 4.009226 0.3193090E+03
24 -1.044811 -2.678022 0.984016 0.3188019E+03
25 3.239128 3.784902 0.255089 0.3192975E+03
26 -0.306400 -3.886346 3.387633 0.3192914E+03
27 3.921621 -0.901944 2.033184 0.3193141E+03
28 -1.670388 -2.613010 -0.834276 0.1240649E+06
29 -0.276181 0.546448 0.414337 0.1943354E+04
30 -1.515639 2.342920 0.871054 0.4632333E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
31 -2.346889 -2.044579 -1.339759 0.1401473E+00 0.5215297E+00 0.9846198E+00 0.4996227E+01 0.6522022E-01 0.1954917E+00 -0.2606009E+00 -0.6510923E-01
32 -2.146323 -3.411743 -0.845048 0.2256382E+00 0.8429379E+00 0.2755126E+01 0.6836575E+01 0.2550663E-01 0.3806066E+00 -0.5504788E+00 -0.1698722E+00
33 -0.939231 -2.754021 -1.388202 0.2313825E+00 0.8077210E+00 0.2774922E+01 0.7439937E+01 0.1648423E-02 0.3850116E+00 -0.5680929E+00 -0.1830813E+00
34 -1.338958 -2.634834 0.124952 0.1340859E+00 0.5749028E+00 0.1019946E+01 0.4210408E+01 0.4613519E-02 0.1966744E+00 -0.2496232E+00 -0.5294874E-01
35 -0.660049 -2.491926 1.760234 0.1520645E+00 0.6490238E+00 0.1345758E+01 0.4599731E+01 0.6604872E-02 0.2325596E+00 -0.3028632E+00 -0.7030362E-01
38 -1.471607 -1.454268 -0.646186 0.5646201E-01 0.2322393E+00 0.1401187E+00 0.2465687E+01 0.4600224E-02 0.6256612E-01 -0.6707240E-01 -0.4506288E-02
39 -0.824560 -1.772410 3.171219 0.2411866E+00 0.8576225E+00 0.3073058E+01 0.7508833E+01 0.3479848E-02 0.4112597E+00 -0.6081139E+00 -0.1968541E+00
40 -0.107352 3.067973 -3.049579 0.2365640E+00 0.8866377E+00 0.3061552E+01 0.7032580E+01 0.2593963E-01 0.4075792E+00 -0.5934990E+00 -0.1859198E+00
44 1.666416 1.767567 -0.475613 0.8697117E-01 0.3471714E+00 0.3587509E+00 0.3388660E+01 0.8345659E-01 0.1068805E+00 -0.1269681E+00 -0.2008763E-01
45 2.409868 0.629399 1.856797 0.1433387E+00 0.6083552E+00 0.1177176E+01 0.4446942E+01 0.6229871E-02 0.2141142E+00 -0.2761396E+00 -0.6202541E-01
46 2.543957 1.770341 0.548674 0.1440662E+00 0.6066212E+00 0.1182915E+01 0.4497442E+01 0.1480090E-01 0.2147804E+00 -0.2779054E+00 -0.6312506E-01
47 -0.763014 2.085214 -2.124209 0.1424906E+00 0.5694285E+00 0.1091758E+01 0.4704182E+01 0.6360317E-02 0.2065171E+00 -0.2706770E+00 -0.6415994E-01
48 -2.112475 1.181546 -1.818177 0.1382450E+00 0.5592795E+00 0.1033381E+01 0.4554071E+01 0.5679827E-02 0.1993382E+00 -0.2588565E+00 -0.5951831E-01
50 0.155722 -1.341629 2.013806 0.5326888E-01 0.2117046E+00 0.1155240E+00 0.2454740E+01 0.2024790E-01 0.5693742E-01 -0.6094870E-01 -0.4011275E-02
51 0.444051 1.799855 -1.543442 0.7008552E-01 0.2793304E+00 0.2189541E+00 0.2939062E+01 0.3599412E-01 0.8076213E-01 -0.9169166E-01 -0.1092953E-01
52 0.151029 0.875612 -0.012163 0.1338832E+00 0.6896451E+00 0.1477561E+01 0.3501045E+01 0.4049780E-01 0.2155441E+00 -0.2586770E+00 -0.4313284E-01
53 3.216822 -0.580795 2.228431 0.2401972E+00 0.8679161E+00 0.3086348E+01 0.7369114E+01 0.2651590E-01 0.4111432E+00 -0.6053074E+00 -0.1941642E+00
54 -3.534747 0.687302 -1.453942 0.2421434E+00 0.8583878E+00 0.3083631E+01 0.7551805E+01 0.1758536E-01 0.4131637E+00 -0.6117305E+00 -0.1985668E+00
55 1.070667 2.636620 -2.245114 0.1505518E+00 0.5657616E+00 0.1170273E+01 0.5189470E+01 0.6887598E-01 0.2166271E+00 -0.2918137E+00 -0.7518665E-01
56 0.723045 -2.056026 2.901530 0.1579917E+00 0.5990627E+00 0.1310358E+01 0.5311263E+01 0.6388254E-01 0.2324179E+00 -0.3150702E+00 -0.8265226E-01
57 1.926196 -1.076563 2.805003 0.1303843E+00 0.5031342E+00 0.8773265E+00 0.4591677E+01 0.5429553E-01 0.1801153E+00 -0.2344470E+00 -0.5433172E-01
58 2.480360 0.225181 3.299588 0.2395271E+00 0.8606492E+00 0.3048997E+01 0.7396812E+01 0.2563042E-01 0.4086941E+00 -0.6022258E+00 -0.1935318E+00
59 3.419039 1.789571 -0.700287 0.2415963E+00 0.8627474E+00 0.3097181E+01 0.7485371E+01 0.1944785E-01 0.4128739E+00 -0.6100609E+00 -0.1971871E+00
60 -2.846176 -0.657720 -1.836172 0.1388429E+00 0.5249731E+00 0.9890174E+00 0.4886701E+01 0.6097117E-01 0.1943866E+00 -0.2575300E+00 -0.6314335E-01
61 -0.271290 -3.156945 3.052828 0.2366679E+00 0.8853873E+00 0.3056893E+01 0.7047666E+01 0.1942894E-01 0.4075610E+00 -0.5937751E+00 -0.1862142E+00
62 0.304011 1.623857 -3.176536 0.2430788E+00 0.8644735E+00 0.3128660E+01 0.7546981E+01 0.8809206E-02 0.4159191E+00 -0.6157199E+00 -0.1998008E+00
63 1.422682 -0.313774 1.915235 0.9142417E-01 0.3620696E+00 0.3971580E+00 0.3531204E+01 0.9091658E-01 0.1136175E+00 -0.1367176E+00 -0.2310010E-01
64 -1.990950 0.003548 -1.159627 0.8832792E-01 0.3480171E+00 0.3648599E+00 0.3468773E+01 0.8059925E-01 0.1083025E+00 -0.1296008E+00 -0.2129825E-01
65 -0.703121 0.170299 0.033489 0.1371575E+00 0.7157393E+00 0.1574186E+01 0.3512026E+01 0.3777463E-01 0.2240272E+00 -0.2691195E+00 -0.4509235E-01
66 -0.618414 1.001963 0.791651 0.1397008E+00 0.7130463E+00 0.1614101E+01 0.3634911E+01 0.8505660E-01 0.2268352E+00 -0.2754088E+00 -0.4857363E-01
67 2.976719 3.080078 -0.022106 0.2376580E+00 0.8670309E+00 0.3032695E+01 0.7247129E+01 0.2979428E-01 0.4063170E+00 -0.5958763E+00 -0.1895593E+00
68 -2.913815 0.425783 -2.819163 0.2369448E+00 0.8800129E+00 0.3058482E+01 0.7104544E+01 0.2984172E-01 0.4071726E+00 -0.5943419E+00 -0.1871694E+00
69 2.235087 2.602779 -1.225869 0.1359869E+00 0.5182775E+00 0.9503706E+00 0.4781296E+01 0.6545826E-01 0.1896312E+00 -0.2496930E+00 -0.6006180E-01
70 -1.418403 2.178477 0.981200 0.3363615E+00 -0.1755551E+01 0.6402834E+01 -0.6385723E+01 0.6150492E-02 0.1745108E+00 -0.7879093E+00 -0.6133985E+00
71 0.069316 0.135953 0.836567 0.1392412E+00 0.7317901E+00 0.1654408E+01 0.3522406E+01 0.2762537E-01 0.2293676E+00 -0.2757877E+00 -0.4642006E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
36 -0.636151 -1.218642 0.673134 0.1016407E-01 0.4485837E-01 0.1457637E-02 0.7326262E+00 -0.1347043E+01 0.8845746E-02 -0.6476899E-02 0.2368847E-02
37 -2.005288 -1.187680 -1.065103 0.3566497E-01 0.1515911E+00 0.2787401E-01 0.1756612E+01 -0.2541970E+01 0.3636047E-01 -0.3482316E-01 0.1537310E-02
41 -0.788773 1.117008 -0.851809 0.1610455E-01 0.6309468E-01 0.3368253E-02 0.1121678E+01 -0.1513076E+01 0.1346461E-01 -0.1115555E-01 0.2309060E-02
42 1.212152 2.132843 -1.374827 0.3951972E-01 0.1714054E+00 0.4109414E-01 0.1843366E+01 -0.5382683E+01 0.4173270E-01 -0.4061404E-01 0.1118662E-02
43 1.219897 0.834462 0.791807 0.1430972E-01 0.6027516E-01 0.2914880E-02 0.9642581E+00 -0.1453924E+01 0.1246756E-01 -0.9866330E-02 0.2601230E-02
49 0.816010 -1.274059 2.286430 0.3602722E-01 0.1498474E+00 0.2870773E-01 0.1807238E+01 -0.2994934E+01 0.3625832E-01 -0.3505478E-01 0.1203540E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 56 1 2 1.904669 1.905098 23
2 50 1 13 2.345432 2.345995 27
3 39 1 24 1.742384 1.742447 21
4 35 1 26 1.899493 1.899710 23
5 61 1 28 1.748369 1.748383 22
6 57 2 11 1.980473 1.981391 23
7 62 3 4 1.739105 1.739174 21
8 51 3 15 2.233505 2.234194 27
9 55 3 21 1.925780 1.926290 23
10 40 3 22 1.748798 1.748807 21
11 47 3 23 1.937556 1.937897 23
12 68 5 9 1.748816 1.748833 20
13 59 6 7 1.741605 1.741637 21
14 44 6 15 2.140345 2.140948 25
15 46 6 20 1.924995 1.925384 23
16 69 6 21 1.965595 1.966350 23
17 67 6 27 1.747916 1.747923 20
18 31 8 10 1.929846 1.930529 23
19 33 8 12 1.731881 1.731947 21
20 38 8 14 2.296228 2.297081 27
21 32 8 18 1.739866 1.739883 21
22 34 8 26 1.923995 1.924278 23
23 60 9 10 1.957562 1.958356 23
24 64 9 14 2.138748 2.139379 25
25 54 9 19 1.740721 1.740778 21
26 48 9 23 1.947488 1.948015 23
27 63 11 13 2.120319 2.120922 25
28 45 11 20 1.926044 1.926551 25
29 58 11 25 1.745210 1.745225 21
30 53 11 29 1.743910 1.743922 21
31 71 13 17 1.649731 1.649837 20
32 65 14 17 1.656216 1.656252 20
33 52 15 17 1.665478 1.665546 21
34 66 16 17 1.655830 1.656796 21
35 70 16 30 0.976835 0.977060 19

Timing

Factor
Cpu 7648.58
System 744.78
Elapsed 8669.03


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