GENERAL INFO

Title: /SiMo Si01Mo05O19-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114642
Program: ADF 2019
Author: Buils, Jordi
Formula: HMo5O19Si
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 0.36
System 0.01
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.58
System 0.04
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.74
System 0.02
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.47
System 0.01
Elapsed 0.51

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -153.1048 eV
Kinetic Energy 201.2152 eV
Coulomb (Steric+OrbInt) Energy -80.7970 eV
XC Energy -172.6267 eV
Solvation -12.7512 eV
Total Bonding Energy -218.0645 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000049742
Orthogonalized Fragments: 0.00024476062899
SCF: 0.00010405408478

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
2.99594947 -0.47938920 3.36772533 4.53289103

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.58521251 15.57207730 5.82257542 -12.38809653 -2.46171280 52.97330905

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.046849 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.999 37.164 116.287 199.450
Internal Energy (kcal.mol-1): 0.889 0.889 64.693 66.470
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 99.810 105.772
G (kJ.mol-1 // kcal.mol-1) -21008.2 // -5021.1

QTAIM

Geometry in the CP search

Atom x y z
O -2.725471 2.553761 1.800690
O 2.733098 1.362042 -0.557165
O 1.228597 -4.010560 0.358696
O -1.516652 0.097095 0.995922
O 1.411746 3.896174 -0.930150
O -3.792696 3.173772 -0.672536
O 3.246658 -0.527080 1.708095
O -1.002174 -2.368618 0.143468
O 0.454443 -3.033049 -2.196937
O -1.086580 2.419823 -0.744304
O -3.601705 0.412847 -0.263700
O 0.918401 -0.605998 0.045765
O -3.762627 -2.237645 0.874864
O -2.880801 -1.739069 -1.762165
O 2.707763 -1.984934 -0.881492
O 0.783146 1.591555 -2.438086
O 0.457499 -0.476702 2.757868
O 4.965371 -0.357508 -0.491366
O 0.637112 1.708524 1.111275
Mo 0.797483 -2.587673 -0.550307
Mo 0.940367 2.229811 -0.818755
Mo -2.635645 -1.324879 -0.084822
Mo -2.704613 2.062455 0.125739
Mo 3.278842 -0.376191 -0.041406
Si 0.096748 0.162575 1.271804
H 1.435851 -0.581339 2.812491

Total CPs

Type CP Number
3,-3 26
3,-1 31
3,+1 6

CP type: (3,-3) Atom

CP # x y z rho
1 -2.725471 2.553761 1.800690 0.3193947E+03
2 2.733098 1.362042 -0.557165 0.3189919E+03
3 1.228597 -4.010560 0.358696 0.3194218E+03
4 -1.516652 0.097095 0.995922 0.3187145E+03
5 1.411746 3.896174 -0.930150 0.3194416E+03
6 -3.792696 3.173772 -0.672536 0.3193855E+03
7 3.246658 -0.527080 1.708095 0.3193642E+03
8 -1.002174 -2.368618 0.143468 0.3189599E+03
9 0.454443 -3.033049 -2.196937 0.3194337E+03
10 -1.086580 2.419823 -0.744304 0.3189652E+03
11 -3.601705 0.412847 -0.263700 0.3190418E+03
12 0.918401 -0.605998 0.045765 0.3187392E+03
13 -3.762627 -2.237645 0.874864 0.3194261E+03
14 -2.880801 -1.739069 -1.762165 0.3194239E+03
15 2.707763 -1.984934 -0.881492 0.3190668E+03
16 0.783146 1.591555 -2.438086 0.3194251E+03
17 0.457499 -0.476702 2.757868 0.3185853E+03
18 4.965371 -0.357508 -0.491366 0.3193991E+03
19 0.637112 1.708524 1.111275 0.3188350E+03
20 0.797483 -2.587673 -0.550307 0.1240648E+06
21 0.940367 2.229811 -0.818755 0.1240646E+06
22 -2.635645 -1.324879 -0.084822 0.1240649E+06
23 -2.704613 2.062455 0.125739 0.1240650E+06
24 3.278842 -0.376191 -0.041406 0.1240651E+06
25 0.096748 0.162575 1.271804 0.1943387E+04
26 1.435851 -0.581339 2.812491 0.4542942E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
27 -3.165344 1.184031 -0.071945 0.1442379E+00 0.5380605E+00 0.1041249E+01 0.5080595E+01 0.6471390E-01 0.2035796E+00 -0.2726440E+00 -0.6906444E-01
29 -3.121929 -0.399327 -0.167058 0.1189772E+00 0.4466346E+00 0.6902577E+00 0.4440521E+01 0.5898994E-01 0.1570762E+00 -0.2024937E+00 -0.4541754E-01
30 -2.715801 2.324857 1.022660 0.2236035E+00 0.7911070E+00 0.2605143E+01 0.7175338E+01 0.4314452E-02 0.3683703E+00 -0.5389639E+00 -0.1705936E+00
31 -1.838460 2.244709 -0.319762 0.1565809E+00 0.6308442E+00 0.1323069E+01 0.4968845E+01 0.3368072E-01 0.2357477E+00 -0.3137843E+00 -0.7803662E-01
34 -0.570438 0.126364 1.152808 0.1436521E+00 0.7769425E+00 0.1816730E+01 0.3494707E+01 0.1299134E-01 0.2426232E+00 -0.2910107E+00 -0.4838754E-01
35 0.853646 1.883267 -1.682799 0.2223168E+00 0.8112537E+00 0.2626862E+01 0.6930164E+01 0.3798404E-01 0.3694640E+00 -0.5361146E+00 -0.1666506E+00
36 0.772228 1.932213 0.186247 0.1128505E+00 0.4297270E+00 0.6042112E+00 0.4225968E+01 0.6573623E-02 0.1472883E+00 -0.1871449E+00 -0.3985660E-01
37 1.869599 1.754951 -0.668811 0.1128197E+00 0.4429789E+00 0.6391280E+00 0.4097685E+01 0.1146857E-01 0.1494626E+00 -0.1881806E+00 -0.3871793E-01
38 -0.122287 2.317722 -0.761035 0.1036136E+00 0.4187861E+00 0.5441220E+00 0.3761103E+01 0.2961133E-01 0.1354268E+00 -0.1661570E+00 -0.3073024E-01
39 4.178908 -0.366680 -0.282157 0.2220224E+00 0.8308967E+00 0.2657731E+01 0.6751406E+01 0.1532990E-01 0.3722211E+00 -0.5367181E+00 -0.1644970E+00
40 2.060922 -0.486063 0.015664 0.4851355E-01 0.1960959E+00 0.9532189E-01 0.2267686E+01 0.3801918E-01 0.5121116E-01 -0.5339833E-01 -0.2187172E-02
41 -2.077811 1.054488 0.561226 0.3964388E-01 0.1585624E+00 0.5845801E-01 0.2003118E+01 0.6592176E-01 0.3966121E-01 -0.3968181E-01 -0.2059717E-04
44 -2.764739 -1.543245 -0.983465 0.2235331E+00 0.8153181E+00 0.2663417E+01 0.6958610E+01 0.3287687E-01 0.3722814E+00 -0.5407333E+00 -0.1684519E+00
45 -3.239736 -1.813685 0.428700 0.2272493E+00 0.7957720E+00 0.2666302E+01 0.7328168E+01 0.2165039E-01 0.3756100E+00 -0.5522769E+00 -0.1766670E+00
46 0.318988 0.801892 1.200191 0.1421095E+00 0.7579510E+00 0.1718923E+01 0.3518387E+01 0.2754869E-01 0.2374404E+00 -0.2853930E+00 -0.4795264E-01
47 0.260806 -0.101532 1.880648 0.1394920E+00 0.7105510E+00 0.1608917E+01 0.3638591E+01 0.9137084E-01 0.2261504E+00 -0.2746630E+00 -0.4851262E-01
48 2.972541 0.537236 -0.312833 0.1503027E+00 0.5857434E+00 0.1179122E+01 0.4998624E+01 0.5349638E-01 0.2196202E+00 -0.2928046E+00 -0.7318435E-01
49 -2.030051 -0.594547 0.471398 0.9009957E-01 0.3491729E+00 0.3754432E+00 0.3573638E+01 0.8163695E-01 0.1101879E+00 -0.1330825E+00 -0.2289465E-01
50 0.614491 -2.825241 -1.432647 0.2266651E+00 0.8055768E+00 0.2688070E+01 0.7207988E+01 0.2923780E-01 0.3762040E+00 -0.5510137E+00 -0.1748098E+00
51 1.029378 -3.347985 -0.062412 0.2250375E+00 0.8057485E+00 0.2660140E+01 0.7120415E+01 0.3342372E-01 0.3733441E+00 -0.5452510E+00 -0.1719069E+00
52 0.848170 -1.557034 -0.223345 0.9864719E-01 0.3770139E+00 0.4570067E+00 0.3849435E+01 0.8013644E-01 0.1233061E+00 -0.1523587E+00 -0.2905261E-01
53 2.962216 -1.222997 -0.479805 0.1506659E+00 0.5521234E+00 0.1131409E+01 0.5324377E+01 0.6520169E-01 0.2145086E+00 -0.2909864E+00 -0.7647777E-01
54 2.055935 -0.538125 2.316676 0.1701940E-01 0.6074947E-01 0.1027461E-01 0.1277353E+01 0.1118561E+00 0.1335818E-01 -0.1152900E-01 0.1829184E-02
56 -3.286436 2.655406 -0.299723 0.2207538E+00 0.8155090E+00 0.2598716E+01 0.6813415E+01 0.1629987E-01 0.3674349E+00 -0.5309925E+00 -0.1635576E+00
57 0.431089 -0.165947 0.769692 0.1341592E+00 0.7057641E+00 0.1506174E+01 0.3432847E+01 0.3001697E-01 0.2185765E+00 -0.2607120E+00 -0.4213551E-01
58 1.793777 -2.249824 -0.709286 0.1101865E+00 0.4102019E+00 0.5777178E+00 0.4254313E+01 0.5384461E-01 0.1410806E+00 -0.1796108E+00 -0.3853014E-01
59 -1.762875 -1.856922 0.026536 0.1288200E+00 0.5198412E+00 0.8743048E+00 0.4355602E+01 0.4960961E-02 0.1809828E+00 -0.2320052E+00 -0.5102246E-01
60 -0.151285 -2.451584 -0.192217 0.1320454E+00 0.5370361E+00 0.9279885E+00 0.4393544E+01 0.2827159E-01 0.1878182E+00 -0.2413773E+00 -0.5355914E-01
61 1.192732 3.121891 -0.879483 0.2292149E+00 0.8022144E+00 0.2715536E+01 0.7374411E+01 0.2265679E-01 0.3801965E+00 -0.5598395E+00 -0.1796429E+00
62 3.259856 -0.457152 0.894050 0.2173084E+00 0.7730150E+00 0.2447797E+01 0.7001955E+01 0.6356468E-02 0.3543615E+00 -0.5154693E+00 -0.1611078E+00
63 1.215819 -0.556286 2.797646 0.3289418E+00 -0.1697686E+01 0.6041102E+01 -0.6362397E+01 0.5047913E-02 0.1671087E+00 -0.7586391E+00 -0.5915303E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
28 -2.448867 0.647256 0.363598 0.3123626E-01 0.1273451E+00 0.1820787E-01 0.1676471E+01 -0.2128932E+01 0.3011961E-01 -0.2840295E-01 0.1716657E-02
32 -0.534835 -1.046696 0.479149 0.1509915E-01 0.6324620E-01 0.3161914E-02 0.1005001E+01 -0.1433937E+01 0.1318947E-01 -0.1056739E-01 0.2622080E-02
33 -0.783240 1.349651 0.316350 0.1182378E-01 0.4779822E-01 0.1702119E-02 0.8846990E+00 -0.1367983E+01 0.9728330E-02 -0.7507105E-02 0.2221225E-02
42 1.695052 -0.420945 1.572757 0.9811152E-02 0.3814894E-01 0.1148476E-02 0.8122020E+00 -0.1435325E+01 0.7649183E-02 -0.5761131E-02 0.1888051E-02
43 1.336961 0.764015 -0.162105 0.1533616E-01 0.5882291E-01 0.2656172E-02 0.1108990E+01 -0.1324657E+01 0.1252190E-01 -0.1033808E-01 0.2183825E-02
55 2.006035 -1.080238 -0.286542 0.3429169E-01 0.1426326E+00 0.2435927E-01 0.1748676E+01 -0.2454818E+01 0.3416451E-01 -0.3267089E-01 0.1493627E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 30 1 10 1.745645 1.745678 21
2 51 2 5 1.742628 1.742657 21
3 60 2 13 1.941153 1.941871 23
4 50 2 14 1.739950 1.739985 21
5 52 2 18 2.072911 2.073445 25
6 58 2 21 2.030307 2.031231 24
7 37 3 4 2.008815 2.009710 25
8 48 3 12 1.893488 1.894008 25
9 61 4 7 1.735331 1.735385 21
10 38 4 16 2.037194 2.037852 24
11 35 4 22 1.747661 1.747780 21
12 36 4 25 2.022058 2.023114 24
13 49 6 8 2.107644 2.108612 25
14 41 6 10 2.455832 2.456498 27
15 34 6 15 1.638126 1.638416 20
16 59 8 13 1.951853 1.952658 24
17 29 8 17 1.996237 1.997346 23
18 45 8 19 1.739030 1.739076 21
19 44 8 20 1.745031 1.745079 21
20 56 9 10 1.748197 1.748223 21
21 31 10 16 1.871555 1.872142 23
22 27 10 17 1.917719 1.918148 23
23 62 11 12 1.756291 1.756346 21
24 54 11 26 2.121710 2.159290 27
25 40 12 18 2.373203 2.373676 27
26 53 12 21 1.902612 1.903010 26
27 39 12 24 1.745622 1.745633 21
28 57 15 18 1.664028 1.664368 20
29 47 15 23 1.657469 1.657916 21
30 46 15 25 1.645515 1.645572 20
31 63 23 26 0.985447 0.985588 20

Timing

Factor
Cpu 5383.87
System 251.74
Elapsed 5797.69


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