GENERAL INFO

Title: /SiTaW Si01Ta01W02O13-0H-iso-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115396
Program: ADF 2019
Author: Buils, Jordi
Formula: O13SiTaW2
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: -5
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 0.58
System 0.06
Elapsed 1.36

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.02
Elapsed 1.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.33
System 0.04
Elapsed 1.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.02
Elapsed 0.51

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -109.8293 eV
Kinetic Energy 129.1221 eV
Coulomb (Steric+OrbInt) Energy 16.6531 eV
XC Energy -149.8558 eV
Solvation -41.8330 eV
Total Bonding Energy -155.7428 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000027454
Orthogonalized Fragments: 0.00017689857640
SCF: 0.00013638375662

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
2.82551922 4.13898955 -7.01939777 8.62477469

Quadrupole moment

XX YY ZZ XY XZ YZ
19.71237583 -7.80034729 -2.45828890 13.57632204 -3.40040402 -33.28869787

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.110468 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.859 35.091 67.019 147.970
Internal Energy (kcal.mol-1): 0.889 0.889 36.030 37.807
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 60.370 66.332
G (kJ.mol-1 // kcal.mol-1) -15050.8 // -3597.2

QTAIM

Geometry in the CP search

Atom x y z
O -2.107685 0.250103 -1.068843
O 1.107017 1.621312 -1.440349
O 1.000716 -1.873641 -1.072272
O -1.903091 -2.789605 0.063433
O 2.624020 -0.281586 -2.662702
O 3.180422 -0.113223 0.076949
O -1.221103 2.349061 -2.653344
O -1.259905 2.913961 0.088337
O -1.349166 -1.969266 -2.628693
O 0.062646 0.085437 0.065194
O 0.691447 -1.457826 2.285692
O -1.618057 0.039474 2.263906
O 0.834518 1.289299 2.495965
W -0.835574 1.661196 -1.063386
W 1.852794 -0.174583 -1.068016
Ta -1.045022 -1.530907 -0.898877
Si -0.014077 -0.019105 2.073904

Total CPs

Type CP Number
3,-3 17
3,-1 19
3,+1 3

CP type: (3,-3) Atom

CP # x y z rho
1 -2.107685 0.250103 -1.068843 0.3189322E+03
2 1.107017 1.621312 -1.440349 0.3189467E+03
3 1.000716 -1.873641 -1.072272 0.3189316E+03
4 -1.903091 -2.789605 0.063433 0.3191004E+03
5 2.624020 -0.281586 -2.662702 0.3191949E+03
6 3.180422 -0.113223 0.076949 0.3192538E+03
7 -1.221103 2.349061 -2.653344 0.3191943E+03
8 -1.259905 2.913961 0.088337 0.3192552E+03
9 -1.349166 -1.969266 -2.628693 0.3190877E+03
10 0.062646 0.085437 0.065194 0.3188941E+03
11 0.691447 -1.457826 2.285692 0.3187779E+03
12 -1.618057 0.039474 2.263906 0.3187798E+03
13 0.834518 1.289299 2.495965 0.3187635E+03
14 -0.835574 1.661196 -1.063386 0.4361416E+07
15 1.852794 -0.174583 -1.068016 0.4361416E+07
16 -1.045022 -1.530907 -0.898877 0.3882647E+07
17 -0.014077 -0.019105 2.073904 0.1943640E+04

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
18 0.031104 -1.697116 -0.985942 0.1003785E+00 0.3981163E+00 0.5062517E+00 0.3752646E+01 0.6540355E-01 0.1286023E+00 -0.1576755E+00 -0.2907320E-01
21 -0.468163 -0.689311 -0.397831 0.8053922E-01 0.3230451E+00 0.3058578E+00 0.3204023E+01 0.1044441E+00 0.9696768E-01 -0.1131741E+00 -0.1620641E-01
22 -1.590878 -0.588826 -0.984161 0.1005007E+00 0.3987425E+00 0.5080070E+00 0.3754361E+01 0.6500067E-01 0.1288331E+00 -0.1579805E+00 -0.2914743E-01
23 0.013379 0.018324 1.254777 0.5642364E-01 0.1535240E+00 0.7579294E-01 0.3725679E+01 0.1331835E-01 0.4941988E-01 -0.6045876E-01 -0.1103888E-01
24 -0.681688 0.005858 2.148362 0.1512548E+00 0.8717324E+00 0.2067735E+01 0.3394261E+01 0.4372184E-01 0.2685757E+00 -0.3192183E+00 -0.5064259E-01
25 -0.364439 0.838268 -0.474717 0.9259524E-01 0.3458454E+00 0.3819184E+00 0.3776119E+01 0.5830871E-01 0.1120556E+00 -0.1376499E+00 -0.2559427E-01
27 0.917110 -0.036646 -0.476797 0.9297340E-01 0.3469957E+00 0.3852822E+00 0.3789253E+01 0.5858024E-01 0.1126182E+00 -0.1384875E+00 -0.2586929E-01
28 1.445267 0.771464 -1.255130 0.1332037E+00 0.4817958E+00 0.8516212E+00 0.4969098E+01 0.7813239E-01 0.1800531E+00 -0.2396572E+00 -0.5960413E-01
29 -1.507278 -2.208949 -0.381694 0.2068966E+00 0.7548692E+00 0.2242672E+01 0.6606891E+01 0.1619525E-01 0.3336173E+00 -0.4785173E+00 -0.1449000E+00
30 -1.207235 -1.764604 -1.829669 0.2023584E+00 0.7537835E+00 0.2188554E+01 0.6376295E+01 0.2763328E-01 0.3258950E+00 -0.4633442E+00 -0.1374491E+00
31 0.280031 -0.617815 2.157278 0.1512021E+00 0.8715100E+00 0.2066695E+01 0.3393156E+01 0.4458494E-01 0.2684670E+00 -0.3190566E+00 -0.5058955E-01
32 1.387670 -1.075080 -1.065322 0.1619951E+00 0.5855886E+00 0.1306711E+01 0.5664874E+01 0.7030443E-01 0.2358183E+00 -0.3252395E+00 -0.8942118E-01
33 -1.040448 2.028571 -1.923362 0.2210208E+00 0.8417607E+00 0.2677017E+01 0.6614239E+01 0.2813303E-01 0.3722770E+00 -0.5341139E+00 -0.1618369E+00
34 -1.066156 2.340051 -0.440599 0.2336383E+00 0.8374788E+00 0.2879490E+01 0.7292551E+01 0.3371589E-02 0.3940530E+00 -0.5787363E+00 -0.1846833E+00
35 2.264221 -0.230759 -1.930546 0.2211049E+00 0.8419137E+00 0.2678962E+01 0.6617231E+01 0.2821524E-01 0.3724497E+00 -0.5344210E+00 -0.1619713E+00
36 2.572385 -0.141955 -0.448901 0.2334182E+00 0.8366251E+00 0.2873100E+01 0.7288534E+01 0.3048214E-02 0.3935113E+00 -0.5778663E+00 -0.1843550E+00
37 -1.504912 0.900648 -1.061355 0.1623094E+00 0.5872711E+00 0.1313399E+01 0.5666921E+01 0.7045582E-01 0.2365460E+00 -0.3262742E+00 -0.8972820E-01
38 0.339652 0.526271 2.244642 0.1513423E+00 0.8734283E+00 0.2074739E+01 0.3390937E+01 0.4407096E-01 0.2689772E+00 -0.3195974E+00 -0.5062016E-01
39 0.193161 1.626526 -1.253009 0.1333961E+00 0.4830047E+00 0.8554237E+00 0.4968597E+01 0.7811667E-01 0.1804948E+00 -0.2402384E+00 -0.5974360E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
19 0.246788 -0.948684 -0.628920 0.3858077E-01 0.1502505E+00 0.2419076E-01 0.2020297E+01 -0.1966828E+01 0.3768970E-01 -0.3781677E-01 -0.1270702E-03
20 -0.969802 -0.115158 -0.628050 0.3850267E-01 0.1497361E+00 0.2405671E-01 0.2020403E+01 -0.1970228E+01 0.3756132E-01 -0.3768862E-01 -0.1272970E-03
26 0.547313 0.802933 -0.754544 0.4356136E-01 0.1823282E+00 0.4560662E-01 0.2038270E+01 -0.5192103E+01 0.4587278E-01 -0.4616352E-01 -0.2907393E-03

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 37 1 3 1.899863 1.900109 23
2 22 1 4 2.080899 2.081214 25
3 39 2 3 1.979230 1.979726 23
4 28 2 6 1.979913 1.980410 23
5 33 3 10 1.774755 1.774825 22
6 34 3 11 1.753837 1.753886 21
7 25 3 13 2.136237 2.136720 25
8 18 4 5 2.081484 2.081798 25
9 29 4 7 1.801844 1.801881 22
10 30 4 12 1.810228 1.810239 21
11 21 4 13 2.183788 2.184179 25
12 32 5 6 1.900750 1.900996 23
13 35 6 8 1.774616 1.774687 22
14 36 6 9 1.754225 1.754274 21
15 27 6 13 2.134573 2.135057 25
16 23 13 14 2.012891 2.012949 25
17 31 14 15 1.616334 1.616373 20
18 24 14 16 1.616256 1.616293 20
19 38 14 17 1.615602 1.615645 21

Timing

Factor
Cpu 2897.46
System 202.06
Elapsed 3233.93


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