GENERAL INFO

Title: /SiMoW Si01Mo02W03O19-2H-iso-13
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114677
Program: ADF 2019
Author: Buils, Jordi
Formula: H2Mo2O19SiW3
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: -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 0.01
Elapsed 0.37

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.53
System 0.04
Elapsed 0.61

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.67
System 0.03
Elapsed 0.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.19
System 0.03
Elapsed 1.26

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

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -174.5343 eV
Kinetic Energy 199.7175 eV
Coulomb (Steric+OrbInt) Energy -56.5988 eV
XC Energy -183.8053 eV
Solvation -6.5857 eV
Total Bonding Energy -221.8065 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000042937
Orthogonalized Fragments: 0.00026259569535
SCF: 0.00017517025111

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
13.16932081 1.22338809 4.97922642 14.13224628

Quadrupole moment

XX YY ZZ XY XZ YZ
3.13190033 0.38691720 4.43327690 -35.75492527 -6.99344953 32.62302495

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.290739 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 46.815 37.880 119.218 203.913
Internal Energy (kcal.mol-1): 0.889 0.889 71.077 72.855
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 101.254 107.215
G (kJ.mol-1 // kcal.mol-1) -21348.1 // -5102.3

QTAIM

Geometry in the CP search

Atom x y z
O -2.894145 2.250462 1.861594
O 2.595318 1.181189 -0.681972
O 1.193112 -4.182286 0.434250
O -1.274834 0.207565 0.538046
O 1.602957 3.879997 -0.974733
O -3.842673 3.244577 -0.527245
O 3.854480 -0.476718 1.381519
O -0.937582 -2.340041 0.138164
O 0.474978 -3.203561 -2.101744
O -1.053888 2.904087 -0.404082
O -3.459648 0.468873 -0.505274
O 1.217800 -0.865758 0.497823
O -3.680226 -2.077269 0.752697
O -2.746372 -1.784660 -1.902091
O 2.694601 -2.117946 -0.903030
O 0.502248 1.604986 -2.270629
O -0.050254 -0.283872 2.873213
O 4.862696 -0.355248 -1.268694
O 0.808434 1.668409 1.134002
W 0.839055 -2.734183 -0.463012
W -2.515646 -1.259936 -0.253639
W 3.269905 -0.436934 -0.245733
Mo 0.784644 2.372609 -0.736267
Mo -2.713297 2.105809 0.141619
Si 0.177141 0.162067 1.308056
H 5.688343 -0.724624 -0.893550
H 0.763055 -0.481495 3.376210

Total CPs

Type CP Number
3,-3 27
3,-1 31
3,+1 5

CP type: (3,-3) Atom

CP # x y z rho
1 -2.894145 2.250462 1.861594 0.3194481E+03
2 2.595318 1.181189 -0.681972 0.3190208E+03
3 1.193112 -4.182286 0.434250 0.3193332E+03
4 -1.274834 0.207565 0.538046 0.3186318E+03
5 1.602957 3.879997 -0.974733 0.3194778E+03
6 -3.842673 3.244577 -0.527245 0.3194395E+03
7 3.854480 -0.476718 1.381519 0.3193917E+03
8 -0.937582 -2.340041 0.138164 0.3188190E+03
9 0.474978 -3.203561 -2.101744 0.3193300E+03
10 -1.053888 2.904087 -0.404082 0.3189568E+03
11 -3.459648 0.468873 -0.505274 0.3189966E+03
12 1.217800 -0.865758 0.497823 0.3186281E+03
13 -3.680226 -2.077269 0.752697 0.3193236E+03
14 -2.746372 -1.784660 -1.902091 0.3193248E+03
15 2.694601 -2.117946 -0.903030 0.3189605E+03
16 0.502248 1.604986 -2.270629 0.3194635E+03
17 -0.050254 -0.283872 2.873213 0.3185325E+03
18 4.862696 -0.355248 -1.268694 0.3186869E+03
19 0.808434 1.668409 1.134002 0.3188326E+03
20 0.839055 -2.734183 -0.463012 0.4361415E+07
21 -2.515646 -1.259936 -0.253639 0.4361415E+07
22 3.269905 -0.436934 -0.245733 0.4361415E+07
23 0.784644 2.372609 -0.736267 0.1240645E+06
24 -2.713297 2.105809 0.141619 0.1240650E+06
25 0.177141 0.162067 1.308056 0.1943359E+04
26 5.688343 -0.724624 -0.893550 0.4553998E+00
27 0.763055 -0.481495 3.376210 0.4599475E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
28 -2.996526 -0.333699 -0.373391 0.1288041E+00 0.4928840E+00 0.8467142E+00 0.4592877E+01 0.5831541E-01 0.1764705E+00 -0.2297200E+00 -0.5324948E-01
29 -3.092208 1.232323 -0.192549 0.1460934E+00 0.5465666E+00 0.1077989E+01 0.5109219E+01 0.6366699E-01 0.2074498E+00 -0.2782580E+00 -0.7080815E-01
30 -1.958868 1.135330 0.348166 0.4304500E-01 0.1765420E+00 0.7392447E-01 0.2063651E+01 0.6061456E-01 0.4460372E-01 -0.4507193E-01 -0.4682114E-03
32 -0.187130 2.633250 -0.549573 0.1314232E+00 0.5310036E+00 0.9171582E+00 0.4408620E+01 0.8883853E-02 0.1860420E+00 -0.2393330E+00 -0.5329106E-01
33 1.019815 -1.755176 0.043881 0.8844646E-01 0.3518719E+00 0.3712056E+00 0.3438449E+01 0.9615465E-01 0.1090576E+00 -0.1301471E+00 -0.2108958E-01
35 1.717867 1.741069 -0.697926 0.7450282E-01 0.3039008E+00 0.2644199E+00 0.2991134E+01 0.2141242E-01 0.8852546E-01 -0.1010757E+00 -0.1255026E-01
36 1.223991 3.179612 -0.864824 0.2316426E+00 0.8078906E+00 0.2769696E+01 0.7452320E+01 0.2930941E-01 0.3855092E+00 -0.5690458E+00 -0.1835366E+00
37 -2.640009 -1.542481 -1.147293 0.2394020E+00 0.8743886E+00 0.3090225E+01 0.7274251E+01 0.3219565E-01 0.4107532E+00 -0.6029092E+00 -0.1921560E+00
40 -1.829886 2.509894 -0.146245 0.1386802E+00 0.5590113E+00 0.1021882E+01 0.4580188E+01 0.3436254E-01 0.1998509E+00 -0.2599490E+00 -0.6009809E-01
42 2.200617 -0.641191 0.139476 0.7105333E-01 0.2816140E+00 0.2244517E+00 0.2982632E+01 0.1889476E-01 0.8193361E-01 -0.9346373E-01 -0.1153012E-01
43 -3.317089 2.713965 -0.215727 0.2267599E+00 0.8385538E+00 0.2759755E+01 0.6929355E+01 0.1907195E-01 0.3818688E+00 -0.5540992E+00 -0.1722304E+00
44 -2.811017 2.183524 1.063146 0.2293703E+00 0.8039470E+00 0.2731308E+01 0.7366837E+01 0.2696823E-02 0.3807639E+00 -0.5605411E+00 -0.1797772E+00
45 -1.667310 -1.820509 -0.055329 0.1354136E+00 0.5617849E+00 0.1016219E+01 0.4380061E+01 0.1294194E-01 0.1961580E+00 -0.2518698E+00 -0.5571177E-01
46 1.815509 -2.389885 -0.683855 0.1227524E+00 0.4726675E+00 0.7654782E+00 0.4420189E+01 0.6440967E-01 0.1658312E+00 -0.2134956E+00 -0.4766437E-01
47 4.130410 -0.410590 -0.767926 0.1606465E+00 0.6324158E+00 0.1417120E+01 0.5172844E+01 0.1178252E+00 0.2417105E+00 -0.3253170E+00 -0.8360651E-01
48 3.585153 -0.458627 0.637988 0.2496181E+00 0.8961438E+00 0.3347580E+01 0.7609607E+01 0.2024620E-01 0.4334949E+00 -0.6429539E+00 -0.2094590E+00
49 -1.850587 -0.503115 0.168470 0.1010670E+00 0.4049022E+00 0.5068988E+00 0.3732029E+01 0.9691854E-01 0.1304465E+00 -0.1596674E+00 -0.2922093E-01
50 1.031040 -3.520134 0.022567 0.2427388E+00 0.8635130E+00 0.3110217E+01 0.7537772E+01 0.2209677E-01 0.4151257E+00 -0.6143731E+00 -0.1992474E+00
51 -3.147165 -1.702955 0.291419 0.2410402E+00 0.8638002E+00 0.3082174E+01 0.7447588E+01 0.2642560E-01 0.4120179E+00 -0.6080857E+00 -0.1960678E+00
52 -0.423990 0.169709 0.988053 0.1405181E+00 0.7576944E+00 0.1731546E+01 0.3454137E+01 0.2478189E-01 0.2353316E+00 -0.2812395E+00 -0.4590796E-01
53 0.603255 -0.263922 0.972472 0.1314250E+00 0.6758860E+00 0.1412607E+01 0.3463667E+01 0.4446938E-01 0.2101912E+00 -0.2514108E+00 -0.4121968E-01
54 0.583102 -0.436311 3.259926 0.3354410E+00 -0.1778907E+01 0.6457177E+01 -0.6273168E+01 0.4776579E-02 0.1684898E+00 -0.7817062E+00 -0.6132165E+00
55 0.106653 -0.025553 1.957866 0.1429540E+00 0.7515977E+00 0.1763485E+01 0.3583343E+01 0.8609244E-01 0.2374843E+00 -0.2870692E+00 -0.4958488E-01
56 0.438828 0.784527 1.227911 0.1426003E+00 0.7663516E+00 0.1748894E+01 0.3499873E+01 0.1918161E-01 0.2394808E+00 -0.2873737E+00 -0.4789292E-01
57 2.946984 -1.331636 -0.587464 0.1636031E+00 0.6087582E+00 0.1382753E+01 0.5539719E+01 0.6856978E-01 0.2419742E+00 -0.3317589E+00 -0.8978470E-01
58 -0.105602 -2.506429 -0.151852 0.1484168E+00 0.6129372E+00 0.1231074E+01 0.4677375E+01 0.8251184E-02 0.2216119E+00 -0.2899895E+00 -0.6837761E-01
59 5.502446 -0.643333 -0.974337 0.3322671E+00 -0.1778922E+01 0.6411361E+01 -0.6174503E+01 0.1518932E-02 0.1611779E+00 -0.7670863E+00 -0.6059083E+00
60 0.642914 -2.986810 -1.351637 0.2406552E+00 0.8804677E+00 0.3130521E+01 0.7287164E+01 0.3045297E-01 0.4140826E+00 -0.6080483E+00 -0.1939657E+00
61 2.890290 0.428835 -0.473582 0.1986718E+00 0.7881735E+00 0.2196697E+01 0.5914050E+01 0.2943598E-01 0.3255830E+00 -0.4541226E+00 -0.1285396E+00
62 0.635102 1.957657 -1.556470 0.2278849E+00 0.8092138E+00 0.2718397E+01 0.7240065E+01 0.3694917E-01 0.3789840E+00 -0.5556645E+00 -0.1766805E+00
63 0.790023 1.980550 0.237486 0.1185867E+00 0.4532620E+00 0.6772241E+00 0.4351683E+01 0.1201231E-01 0.1577292E+00 -0.2021429E+00 -0.4441368E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
31 -0.594936 1.523784 0.194644 0.1235911E-01 0.4914339E-01 0.1787299E-02 0.9263889E+00 -0.1353750E+01 0.1008748E-01 -0.7889107E-02 0.2198370E-02
34 -0.331994 -1.068743 0.477089 0.1484405E-01 0.6300774E-01 0.3114230E-02 0.9805580E+00 -0.1426928E+01 0.1307557E-01 -0.1039921E-01 0.2676364E-02
38 1.552891 0.616774 0.238176 0.1333494E-01 0.5963654E-01 0.2360926E-02 0.8664682E+00 -0.1263989E+01 0.1209247E-01 -0.9275808E-02 0.2816663E-02
39 -2.315615 0.716989 0.104392 0.3281808E-01 0.1377114E+00 0.2103630E-01 0.1683314E+01 -0.2076000E+01 0.3261072E-01 -0.3079359E-01 0.1817138E-02
41 1.891248 -1.520651 -0.208181 0.4026632E-01 0.1785663E+00 0.4497437E-01 0.1825508E+01 -0.6384579E+01 0.4334330E-01 -0.4204503E-01 0.1298270E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 44 1 10 1.735496 1.735553 21
2 50 2 5 1.739953 1.739995 21
3 58 2 13 1.916559 1.917088 23
4 60 2 14 1.743075 1.743084 20
5 33 2 18 2.134869 2.135334 25
6 46 2 21 2.004100 2.004451 23
7 35 3 4 2.168173 2.168634 25
8 61 3 12 1.806569 1.807092 23
9 36 4 7 1.731681 1.731743 21
10 32 4 16 1.942425 1.943119 23
11 62 4 22 1.738752 1.738839 22
12 63 4 25 1.998592 1.999495 23
13 49 6 8 2.078446 2.078999 25
14 30 6 10 2.414468 2.415010 27
15 52 6 15 1.644146 1.644399 21
16 45 8 13 1.952030 1.952531 23
17 28 8 17 1.985760 1.986679 23
18 51 8 19 1.742696 1.742721 21
19 37 8 20 1.745269 1.745278 20
20 43 9 10 1.737717 1.737750 22
21 40 10 16 1.920593 1.921109 23
22 29 10 17 1.911824 1.912349 23
23 48 11 12 1.729526 1.729543 21
24 42 12 18 2.224389 2.224857 25
25 57 12 21 1.894417 1.894872 23
26 47 12 24 1.894757 1.896144 23
27 53 15 18 1.672086 1.672137 20
28 55 15 23 1.643255 1.644309 21
29 56 15 25 1.642527 1.642655 21
30 54 23 27 0.976490 0.976759 19
31 59 24 26 0.979217 0.979438 19

Timing

Factor
Cpu 11880.84
System 1214.12
Elapsed 13613.74


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