GENERAL INFO

Title: /SiMoW Si01Mo02W04O22-1H-iso-13
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114671
Program: ADF 2019
Author: Buils, Jordi
Formula: HMo2O22SiW4
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 0.32
System 0.02
Elapsed 0.39

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.57
System 0.01
Elapsed 0.61

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.02
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 1.19
System 0.03
Elapsed 1.30

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -201.8335 eV
Kinetic Energy 232.2906 eV
Coulomb (Steric+OrbInt) Energy -60.4382 eV
XC Energy -215.1656 eV
Solvation -12.1854 eV
Total Bonding Energy -257.3321 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000048012
Orthogonalized Fragments: 0.00026858731401
SCF: 0.00019450077556

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
-2.31547480 3.87137739 0.04771252 4.51123741

Quadrupole moment

XX YY ZZ XY XZ YZ
0.79073699 -41.27191461 -43.80238598 15.71649096 42.98939144 -16.50722795

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.312147 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.392 39.121 139.605 226.118
Internal Energy (kcal.mol-1): 0.889 0.889 73.551 75.328
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 113.674 119.635
G (kJ.mol-1 // kcal.mol-1) -24793.2 // -5925.7

QTAIM

Geometry in the CP search

Atom x y z
W -0.051344 -2.399646 2.488653
W 0.191792 2.189678 -2.549554
W -1.613590 -2.482380 -0.891432
W 2.309730 -0.005420 2.633879
O 1.582435 -1.749525 3.234848
O 0.328902 0.906300 -3.718702
O -3.477406 0.851266 -3.491743
O 4.069495 1.180575 -0.864327
O -2.701323 -1.430981 -2.155042
O -0.628284 -3.319258 -2.058947
O 0.558260 -0.384317 1.513741
O -1.307297 -0.443345 -0.421254
O 0.741490 1.289053 -0.626717
O -1.141185 1.636987 1.340302
O -2.909405 -3.554482 -0.423150
O -4.101119 0.795513 -0.788558
O 2.393164 1.491549 1.425765
O 1.993247 2.701793 -2.113464
O -0.225590 3.628529 -3.453812
O -1.553374 1.906973 -1.727315
O -1.414899 -1.684118 3.305077
O 2.211847 0.855540 4.147859
O -0.492713 -2.737656 0.672425
O 3.352363 3.715469 0.084535
O 0.022001 -4.039351 3.094004
O 3.949210 -0.578724 2.447706
Mo 2.727198 2.155307 -0.362995
Mo -2.831195 0.467511 -1.922582
Si -0.286457 0.538736 0.445548
H -1.587154 2.311123 0.791352

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 -0.051344 -2.399646 2.488653 0.4361416E+07
2 0.191792 2.189678 -2.549554 0.4361416E+07
3 -1.613590 -2.482380 -0.891432 0.4361415E+07
4 2.309730 -0.005420 2.633879 0.4361415E+07
5 1.582435 -1.749525 3.234848 0.3189310E+03
6 0.328902 0.906300 -3.718702 0.3193321E+03
7 -3.477406 0.851266 -3.491743 0.3194334E+03
8 4.069495 1.180575 -0.864327 0.3194553E+03
9 -2.701323 -1.430981 -2.155042 0.3189987E+03
10 -0.628284 -3.319258 -2.058947 0.3193228E+03
11 0.558260 -0.384317 1.513741 0.3186026E+03
12 -1.307297 -0.443345 -0.421254 0.3186164E+03
13 0.741490 1.289053 -0.626717 0.3186572E+03
14 -1.141185 1.636987 1.340302 0.3185584E+03
15 -2.909405 -3.554482 -0.423150 0.3193133E+03
16 -4.101119 0.795513 -0.788558 0.3194514E+03
17 2.393164 1.491549 1.425765 0.3188544E+03
18 1.993247 2.701793 -2.113464 0.3189963E+03
19 -0.225590 3.628529 -3.453812 0.3192959E+03
20 -1.553374 1.906973 -1.727315 0.3189070E+03
21 -1.414899 -1.684118 3.305077 0.3193131E+03
22 2.211847 0.855540 4.147859 0.3193103E+03
23 -0.492713 -2.737656 0.672425 0.3187849E+03
24 3.352363 3.715469 0.084535 0.3194347E+03
25 0.022001 -4.039351 3.094004 0.3192859E+03
26 3.949210 -0.578724 2.447706 0.3193043E+03
27 2.727198 2.155307 -0.362995 0.1240649E+06
28 -2.831195 0.467511 -1.922582 0.1240650E+06
29 -0.286457 0.538736 0.445548 0.1943344E+04
30 -1.587154 2.311123 0.791352 0.4628827E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
31 -2.316582 -3.062097 -0.637411 0.2391399E+00 0.8676744E+00 0.3066819E+01 0.7317168E+01 0.2764072E-01 0.4091507E+00 -0.6013828E+00 -0.1922321E+00
32 -2.143208 1.214772 -1.827027 0.1347528E+00 0.5365491E+00 0.9495220E+00 0.4548835E+01 0.1877624E-01 0.1911196E+00 -0.2481019E+00 -0.5698230E-01
35 -2.184536 -1.904335 -1.546674 0.1338294E+00 0.5132563E+00 0.9232713E+00 0.4701083E+01 0.5954052E-01 0.1860786E+00 -0.2438430E+00 -0.5776449E-01
36 -2.747676 -0.535064 -2.031376 0.1445351E+00 0.5374254E+00 0.1050367E+01 0.5104077E+01 0.7475818E-01 0.2038651E+00 -0.2733738E+00 -0.6950874E-01
38 -2.034518 0.013405 -1.146593 0.5425985E-01 0.2151411E+00 0.1211714E+00 0.2490887E+01 0.8222000E-02 0.5818569E-01 -0.6258611E-01 -0.4400416E-02
39 0.250719 -1.353072 1.971518 0.5639837E-01 0.2269357E+00 0.1343010E+00 0.2518573E+01 0.1009354E-01 0.6163738E-01 -0.6654083E-01 -0.4903447E-02
43 1.148298 2.453447 -2.300167 0.1519767E+00 0.5688495E+00 0.1192370E+01 0.5242969E+01 0.7271724E-01 0.2190775E+00 -0.2959425E+00 -0.7686507E-01
44 1.904527 -0.924906 2.936384 0.1297661E+00 0.4978871E+00 0.8622930E+00 0.4603460E+01 0.5747208E-01 0.1784813E+00 -0.2324909E+00 -0.5400954E-01
45 1.392363 -0.185129 2.039434 0.9266336E-01 0.3708863E+00 0.4150832E+00 0.3525487E+01 0.8932373E-01 0.1162958E+00 -0.1398701E+00 -0.2357426E-01
46 2.257177 0.460811 3.454537 0.2399753E+00 0.8577888E+00 0.3048629E+01 0.7444637E+01 0.2263014E-01 0.4090451E+00 -0.6036429E+00 -0.1945979E+00
47 -0.704879 0.126735 0.089517 0.1347437E+00 0.7015109E+00 0.1510090E+01 0.3478776E+01 0.3207717E-01 0.2186018E+00 -0.2618258E+00 -0.4322406E-01
48 -0.645711 1.002417 0.795241 0.1402535E+00 0.7163831E+00 0.1631000E+01 0.3641865E+01 0.8429830E-01 0.2281043E+00 -0.2771128E+00 -0.4900852E-01
49 -0.732933 2.026199 -2.114324 0.1380746E+00 0.5519157E+00 0.1020222E+01 0.4605356E+01 0.1042707E-01 0.1978930E+00 -0.2578070E+00 -0.5991404E-01
50 0.068428 0.160534 0.887524 0.1403899E+00 0.7475065E+00 0.1712446E+01 0.3495890E+01 0.2879129E-01 0.2334678E+00 -0.2800589E+00 -0.4659114E-01
51 0.137646 0.852078 0.005189 0.1346620E+00 0.6929149E+00 0.1493274E+01 0.3518370E+01 0.4162907E-01 0.2170663E+00 -0.2609038E+00 -0.4383754E-01
52 0.817477 -2.039242 2.875882 0.1561425E+00 0.5886469E+00 0.1268070E+01 0.5300213E+01 0.6548088E-01 0.2281059E+00 -0.3090501E+00 -0.8094417E-01
53 -0.033524 2.969313 -3.036338 0.2360308E+00 0.8828812E+00 0.3044321E+01 0.7035994E+01 0.2716117E-01 0.4059780E+00 -0.5912357E+00 -0.1852577E+00
54 3.197191 -0.317475 2.532079 0.2383941E+00 0.8688398E+00 0.3057695E+01 0.7269410E+01 0.2823037E-01 0.4079713E+00 -0.5987327E+00 -0.1907614E+00
55 -3.175121 0.671746 -2.762315 0.2257323E+00 0.8409125E+00 0.2751796E+01 0.6857804E+01 0.2326007E-01 0.3804360E+00 -0.5506438E+00 -0.1702078E+00
56 -3.512846 0.643136 -1.316126 0.2301503E+00 0.8028670E+00 0.2732608E+01 0.7418603E+01 0.3966005E-02 0.3819841E+00 -0.5632515E+00 -0.1812674E+00
57 -1.436576 -1.418291 -0.632875 0.9143564E-01 0.3711593E+00 0.4076073E+00 0.3445445E+01 0.8735046E-01 0.1151436E+00 -0.1374974E+00 -0.2235376E-01
58 1.695264 1.702294 -0.479203 0.7481738E-01 0.2945673E+00 0.2514943E+00 0.3107655E+01 0.6366798E-01 0.8723677E-01 -0.1008317E+00 -0.1359496E-01
59 -1.079902 -2.936139 -1.524551 0.2415254E+00 0.8643940E+00 0.3095354E+01 0.7467460E+01 0.2492936E-01 0.4130168E+00 -0.6099351E+00 -0.1969183E+00
60 -1.023488 -2.601867 -0.053421 0.1375210E+00 0.5869067E+00 0.1084064E+01 0.4301888E+01 0.7761361E-02 0.2030181E+00 -0.2593095E+00 -0.5629140E-01
61 0.458940 1.716743 -1.541723 0.7713044E-01 0.3079390E+00 0.2733219E+00 0.3127457E+01 0.5520083E-01 0.9145093E-01 -0.1059171E+00 -0.1446617E-01
62 3.446735 1.633354 -0.631889 0.2305897E+00 0.8135623E+00 0.2780529E+01 0.7344384E+01 0.2000113E-01 0.3845568E+00 -0.5657231E+00 -0.1811662E+00
63 -0.790262 -2.012853 2.932376 0.2408216E+00 0.8590377E+00 0.3074269E+01 0.7477562E+01 0.3722794E-02 0.4108191E+00 -0.6068788E+00 -0.1960597E+00
64 2.544216 1.789754 0.572652 0.1320661E+00 0.5483363E+00 0.9510037E+00 0.4304127E+01 0.9716210E-02 0.1897273E+00 -0.2423704E+00 -0.5264318E-01
65 2.319420 2.429766 -1.278565 0.1255375E+00 0.4717153E+00 0.7792809E+00 0.4597862E+01 0.7107814E-01 0.1689893E+00 -0.2200497E+00 -0.5106046E-01
66 3.059423 2.991551 -0.123558 0.2267587E+00 0.8174765E+00 0.2717703E+01 0.7107954E+01 0.3262161E-01 0.3783538E+00 -0.5523385E+00 -0.1739847E+00
67 2.348774 0.779244 1.975714 0.1442698E+00 0.6025461E+00 0.1173653E+01 0.4538532E+01 0.6204885E-02 0.2143691E+00 -0.2781018E+00 -0.6373261E-01
68 -0.010902 -3.285459 2.816080 0.2359177E+00 0.8872363E+00 0.3047429E+01 0.6995864E+01 0.2068431E-01 0.4064971E+00 -0.5911851E+00 -0.1846880E+00
69 0.266431 1.495391 -3.184856 0.2416594E+00 0.8596380E+00 0.3088878E+01 0.7515714E+01 0.9657476E-02 0.4124727E+00 -0.6100360E+00 -0.1975632E+00
70 -1.485197 2.157373 0.911976 0.3361758E+00 -0.1756389E+01 0.6402421E+01 -0.6376805E+01 0.6392395E-02 0.1739415E+00 -0.7869803E+00 -0.6130388E+00
71 -0.294061 -2.568986 1.520285 0.1539666E+00 0.6402561E+00 0.1347865E+01 0.4760329E+01 0.1243195E-01 0.2337022E+00 -0.3073405E+00 -0.7363822E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
33 -0.415632 -1.225481 0.622425 0.1160285E-01 0.5223164E-01 0.1955628E-02 0.7845502E+00 -0.1336755E+01 0.1041271E-01 -0.7767499E-02 0.2645206E-02
34 1.206633 0.900019 0.822090 0.1402550E-01 0.5923635E-01 0.2800232E-02 0.9489033E+00 -0.1447385E+01 0.1221479E-01 -0.9620493E-02 0.2594297E-02
37 -2.087364 -0.668939 -1.332652 0.3561964E-01 0.1488453E+00 0.2693846E-01 0.1785229E+01 -0.2536114E+01 0.3587935E-01 -0.3454736E-01 0.1331987E-02
40 0.875799 -1.207799 2.334288 0.3687265E-01 0.1549373E+00 0.3117069E-01 0.1816761E+01 -0.3183368E+01 0.3755139E-01 -0.3636844E-01 0.1182941E-02
41 -0.858679 1.043521 -0.805412 0.1565310E-01 0.5918143E-01 0.3091676E-02 0.1140499E+01 -0.1573876E+01 0.1267592E-01 -0.1055648E-01 0.2119438E-02
42 1.471397 1.999094 -1.240020 0.3850977E-01 0.1667718E+00 0.3761637E-01 0.1814577E+01 -0.4041093E+01 0.4040448E-01 -0.3911601E-01 0.1288471E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 52 1 2 1.910157 1.910582 23
2 39 1 13 2.320264 2.320774 27
3 63 1 24 1.742932 1.742988 21
4 71 1 26 1.899406 1.899667 23
5 68 1 28 1.749417 1.749427 21
6 44 2 11 1.982933 1.983831 23
7 69 3 4 1.741484 1.741547 21
8 61 3 15 2.193307 2.194024 25
9 43 3 21 1.922935 1.923447 23
10 53 3 22 1.749909 1.749923 20
11 49 3 23 1.949770 1.950080 23
12 55 5 9 1.739863 1.739877 20
13 62 6 7 1.732973 1.733012 21
14 58 6 15 2.182426 2.183206 25
15 64 6 20 1.936961 1.937527 23
16 65 6 21 1.975214 1.976140 23
17 66 6 27 1.739316 1.739352 21
18 35 8 10 1.971119 1.972010 23
19 59 8 12 1.741919 1.741944 21
20 57 8 14 2.114840 2.115447 25
21 31 8 18 1.745803 1.745811 20
22 60 8 26 1.940922 1.941411 25
23 36 9 10 1.917074 1.917665 25
24 38 9 14 2.325061 2.325875 27
25 56 9 19 1.733869 1.733946 21
26 32 9 23 1.934686 1.935271 23
27 45 11 13 2.113272 2.113840 25
28 67 11 20 1.925465 1.926011 23
29 46 11 25 1.744411 1.744440 24
30 54 11 29 1.746778 1.746786 20
31 50 13 17 1.645178 1.645279 20
32 47 14 17 1.660705 1.660837 21
33 51 15 17 1.664153 1.664217 21
34 48 16 17 1.654479 1.655436 22
35 70 16 30 0.977084 0.977295 19

Timing

Factor
Cpu 11860.30
System 1075.31
Elapsed 13389.91


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