Title: /SiTaW Si01Ta01W05O22-1H-iso-4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115375
Program: ADF 2019
Author: Buils, Jordi
Formula: HO22SiTaW5
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: -4
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 0.35
System 0.02
Elapsed 0.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.60
System 0.03
Elapsed 0.67

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.31
System 0.06
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

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.33
System 0.04
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -208.5731 eV
Kinetic Energy 234.6032 eV
Coulomb (Steric+OrbInt) Energy -36.2573 eV
XC Energy -232.8696 eV
Solvation -21.4641 eV
Total Bonding Energy -264.5610 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000042840
Orthogonalized Fragments: 0.00026651477325
SCF: 0.00023699342400

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
2.62552148 8.93700824 0.26417587 9.31843701

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.88413740 -65.76008841 -47.23067116 -3.53904768 36.18048261 7.42318508

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.301374 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.753 39.527 130.098 217.378
Internal Energy (kcal.mol-1): 0.889 0.889 72.629 74.406
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 111.512 117.474
G (kJ.mol-1 // kcal.mol-1) -25483.6 // -6090.7

QTAIM

Geometry in the CP search

Atom x y z
W 0.118628 -2.579854 2.314647
W 0.625457 1.799582 -2.801663
W 2.465563 2.536450 -0.100993
W -2.836542 0.669242 -1.907791
W 2.361403 -0.054145 2.515493
O 1.836430 -1.919680 2.882535
O 1.249026 0.264880 -3.336326
O -3.935027 1.218947 -3.158035
O 4.161634 2.184365 -0.337360
O -3.123182 -1.158819 -1.981999
O -1.425525 -3.527180 -2.075496
O 0.582306 -0.380714 1.482633
O -1.219076 -0.384096 -0.553814
O 0.756100 1.391349 -0.569509
O -1.248852 1.588373 1.275263
O -3.307182 -3.151539 0.122003
O -3.479554 1.377978 -0.422591
O 2.219961 1.647267 1.586575
O 2.067698 2.789829 -2.024578
O 0.491055 2.759392 -4.259216
O -1.252098 1.606342 -2.441897
O -1.174460 -1.922062 3.292785
O 2.349458 0.549884 4.155565
O -0.440245 -2.795562 0.559314
O 2.325841 4.197074 0.422873
O 0.289503 -4.240454 2.856256
O 4.013834 -0.424819 2.078766
Ta -1.943241 -2.401849 -0.773675
Si -0.284786 0.537553 0.426385
H -2.135327 1.634966 0.829950

Total CPs

Type CP Number
3,-3 30
3,-1 36
3,+1 7

CP type: (3,-3) Atom

CP # x y z rho
1 0.118628 -2.579854 2.314647 0.4361417E+07
2 0.625457 1.799582 -2.801663 0.4361416E+07
3 2.465563 2.536450 -0.100993 0.4361416E+07
4 -2.836542 0.669242 -1.907791 0.4361416E+07
5 2.361403 -0.054145 2.515493 0.4361416E+07
6 1.836430 -1.919680 2.882535 0.3189149E+03
7 1.249026 0.264880 -3.336326 0.3193170E+03
8 -3.935027 1.218947 -3.158035 0.3192654E+03
9 4.161634 2.184365 -0.337360 0.3192983E+03
10 -3.123182 -1.158819 -1.981999 0.3189473E+03
11 -1.425525 -3.527180 -2.075496 0.3191177E+03
12 0.582306 -0.380714 1.482633 0.3186217E+03
13 -1.219076 -0.384096 -0.553814 0.3185931E+03
14 0.756100 1.391349 -0.569509 0.3186221E+03
15 -1.248852 1.588373 1.275263 0.3185611E+03
16 -3.307182 -3.151539 0.122003 0.3191210E+03
17 -3.479554 1.377978 -0.422591 0.3192261E+03
18 2.219961 1.647267 1.586575 0.3188116E+03
19 2.067698 2.789829 -2.024578 0.3189338E+03
20 0.491055 2.759392 -4.259216 0.3192839E+03
21 -1.252098 1.606342 -2.441897 0.3187602E+03
22 -1.174460 -1.922062 3.292785 0.3192765E+03
23 2.349458 0.549884 4.155565 0.3192940E+03
24 -0.440245 -2.795562 0.559314 0.3188270E+03
25 2.325841 4.197074 0.422873 0.3192958E+03
26 0.289503 -4.240454 2.856256 0.3192480E+03
27 4.013834 -0.424819 2.078766 0.3192964E+03
28 -1.943241 -2.401849 -0.773675 0.3882647E+07
29 -0.284786 0.537553 0.426385 0.1943350E+04
30 -2.135327 1.634966 0.829950 0.4437136E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
31 -2.979871 -0.311678 -1.938688 0.1815216E+00 0.6725620E+00 0.1727204E+01 0.5962497E+01 0.5775321E-01 0.2791832E+00 -0.3902259E+00 -0.1110427E+00
32 -1.154248 -2.598973 -0.062240 0.1031443E+00 0.4577605E+00 0.6199283E+00 0.3414945E+01 0.4545484E-02 0.1414279E+00 -0.1684156E+00 -0.2698775E-01
33 0.211096 -3.476640 2.607746 0.2324725E+00 0.8666151E+00 0.2932975E+01 0.6988857E+01 0.1656871E-01 0.3967963E+00 -0.5769387E+00 -0.1801425E+00
35 0.553221 2.319757 -3.588419 0.2354189E+00 0.8869248E+00 0.3041190E+01 0.6973679E+01 0.2367683E-01 0.4055345E+00 -0.5893378E+00 -0.1838033E+00
37 0.348555 -1.441746 1.875203 0.4695267E-01 0.1865296E+00 0.8556812E-01 0.2257525E+01 0.4532562E-01 0.4863390E-01 -0.5063540E-01 -0.2001502E-02
38 1.567808 1.932301 -0.328059 0.9429920E-01 0.3708469E+00 0.4234415E+00 0.3630211E+01 0.9481303E-01 0.1179017E+00 -0.1430916E+00 -0.2518994E-01
39 -1.989598 0.142569 -1.201101 0.5289488E-01 0.2052910E+00 0.1087211E+00 0.2501877E+01 0.2754653E-01 0.5561570E-01 -0.5990865E-01 -0.4292953E-02
41 1.028139 -2.213841 2.609487 0.1496236E+00 0.5703529E+00 0.1161123E+01 0.5094910E+01 0.6191830E-01 0.2161378E+00 -0.2896874E+00 -0.7354961E-01
42 -0.189638 -2.687327 1.376871 0.1753818E+00 0.6992110E+00 0.1706310E+01 0.5415591E+01 0.3783159E-02 0.2743118E+00 -0.3738210E+00 -0.9950910E-01
44 3.383783 2.344690 -0.230360 0.2374384E+00 0.8650665E+00 0.3030980E+01 0.7252401E+01 0.2781461E-01 0.4055865E+00 -0.5949063E+00 -0.1893198E+00
45 2.331946 2.046282 0.787338 0.1456727E+00 0.6056711E+00 0.1192717E+01 0.4588526E+01 0.1146317E-01 0.2167426E+00 -0.2820674E+00 -0.6532481E-01
46 -2.566019 1.519179 0.365891 0.3100345E-01 0.9909732E-01 0.3832028E-01 0.2127656E+01 0.4079115E-01 0.2530143E-01 -0.2582853E-01 -0.5270984E-03
47 0.964245 0.968264 -3.093128 0.2421657E+00 0.8596580E+00 0.3099153E+01 0.7541800E+01 0.5430258E-02 0.4134167E+00 -0.6119189E+00 -0.1985022E+00
50 -1.985192 1.157433 -2.188384 0.1461397E+00 0.6183462E+00 0.1221160E+01 0.4518510E+01 0.1358922E-01 0.2194745E+00 -0.2843625E+00 -0.6488795E-01
51 1.387574 2.321424 -2.370826 0.1548729E+00 0.5808845E+00 0.1243468E+01 0.5298452E+01 0.6921848E-01 0.2250553E+00 -0.3048894E+00 -0.7983416E-01
52 2.061813 -1.038326 2.697233 0.1334105E+00 0.5102369E+00 0.9141177E+00 0.4704260E+01 0.5821110E-01 0.1850515E+00 -0.2425437E+00 -0.5749222E-01
53 -2.553739 -1.733020 -1.399179 0.9421835E-01 0.3948830E+00 0.4777794E+00 0.3404374E+01 0.3733246E-01 0.1218275E+00 -0.1449344E+00 -0.2310681E-01
54 -1.665349 -3.008016 -1.474619 0.2094990E+00 0.7713946E+00 0.2325252E+01 0.6601457E+01 0.2360392E-01 0.3407461E+00 -0.4886436E+00 -0.1478975E+00
55 -1.554426 -1.349667 -0.641456 0.7980215E-01 0.3554270E+00 0.3417903E+00 0.2867832E+01 0.1285600E+00 0.1017089E+00 -0.1145610E+00 -0.1285212E-01
57 2.237548 2.652173 -1.117500 0.1308752E+00 0.5001388E+00 0.8759670E+00 0.4648203E+01 0.6203359E-01 0.1802209E+00 -0.2354071E+00 -0.5518621E-01
58 2.390207 3.436193 0.182469 0.2383764E+00 0.8536030E+00 0.3006341E+01 0.7398254E+01 0.2383204E-01 0.4053994E+00 -0.5973980E+00 -0.1919986E+00
59 -3.183027 1.051564 -1.104087 0.2265204E+00 0.8123511E+00 0.2697211E+01 0.7140277E+01 0.1181041E-01 0.3770757E+00 -0.5510636E+00 -0.1739879E+00
60 -3.429947 0.965624 -2.583028 0.2338748E+00 0.8802178E+00 0.2988440E+01 0.6950172E+01 0.1415388E-01 0.4016057E+00 -0.5831569E+00 -0.1815512E+00
61 -2.677908 -2.805794 -0.292091 0.2101670E+00 0.7756851E+00 0.2349451E+01 0.6599868E+01 0.2317255E-01 0.3425900E+00 -0.4912587E+00 -0.1486687E+00
62 1.428503 -0.206914 1.964015 0.9992995E-01 0.3986790E+00 0.4906403E+00 0.3719483E+01 0.1008394E+00 0.1282331E+00 -0.1567966E+00 -0.2856341E-01
63 -0.671853 0.151729 0.022888 0.1425479E+00 0.7768183E+00 0.1790491E+01 0.3450604E+01 0.2672028E-01 0.2411569E+00 -0.2881092E+00 -0.4695232E-01
64 -0.692568 0.969650 0.765480 0.1393853E+00 0.7021729E+00 0.1575097E+01 0.3677314E+01 0.8775989E-01 0.2246168E+00 -0.2736903E+00 -0.4907353E-01
65 0.148238 0.891540 0.021141 0.1307222E+00 0.6632993E+00 0.1379928E+01 0.3497996E+01 0.3979836E-01 0.2072256E+00 -0.2486265E+00 -0.4140081E-01
66 -0.371211 1.687601 -2.600968 0.1445407E+00 0.6117358E+00 0.1195839E+01 0.4484350E+01 0.5674182E-02 0.2162575E+00 -0.2795811E+00 -0.6332359E-01
67 0.674171 1.580965 -1.640215 0.6346679E-01 0.2535575E+00 0.1749850E+00 0.2744401E+01 0.1905574E-01 0.7125390E-01 -0.7911841E-01 -0.7864515E-02
68 2.283383 0.840064 2.005469 0.1383122E+00 0.5756721E+00 0.1068267E+01 0.4427979E+01 0.9608430E-02 0.2021564E+00 -0.2603947E+00 -0.5823834E-01
69 2.355073 0.272752 3.404000 0.2378472E+00 0.8536977E+00 0.2998592E+01 0.7370085E+01 0.2436223E-01 0.4044423E+00 -0.5954602E+00 -0.1910179E+00
70 -0.581734 -2.224432 2.844894 0.2364476E+00 0.8490686E+00 0.2970575E+01 0.7337732E+01 0.2742914E-02 0.4011047E+00 -0.5899423E+00 -0.1888375E+00
71 3.255608 -0.256124 2.277750 0.2370343E+00 0.8659655E+00 0.3025108E+01 0.7224333E+01 0.2987408E-01 0.4049952E+00 -0.5934991E+00 -0.1885039E+00
72 0.081362 0.164549 0.864516 0.1396277E+00 0.7452210E+00 0.1692319E+01 0.3474941E+01 0.2766972E-01 0.2321035E+00 -0.2779017E+00 -0.4579822E-01
73 -1.936134 1.623133 0.927436 0.3212695E+00 -0.1654657E+01 0.5757748E+01 -0.6276070E+01 0.7644493E-02 0.1569214E+00 -0.7275070E+00 -0.5705856E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
34 -0.384269 -1.247834 0.539993 0.1038371E-01 0.4466737E-01 0.1477351E-02 0.7624487E+00 -0.1368933E+01 0.8863585E-02 -0.6560329E-02 0.2303257E-02
36 1.145640 0.975145 0.889920 0.1493661E-01 0.6304038E-01 0.3144676E-02 0.9902570E+00 -0.1437958E+01 0.1310782E-01 -0.1045555E-01 0.2652274E-02
40 -2.019381 0.897503 -0.038946 0.1178597E-01 0.4798116E-01 0.1627631E-02 0.8766330E+00 -0.1309286E+01 0.9749437E-02 -0.7503585E-02 0.2245852E-02
43 0.923570 -1.358114 2.141005 0.3464531E-01 0.1410818E+00 0.2359566E-01 0.1798386E+01 -0.2353364E+01 0.3408528E-01 -0.3290011E-01 0.1185168E-02
48 1.286759 2.022777 -1.430069 0.3875882E-01 0.1652961E+00 0.3656368E-01 0.1850553E+01 -0.3774222E+01 0.4029474E-01 -0.3926544E-01 0.1029293E-02
49 -0.630236 0.958362 -1.212698 0.1159638E-01 0.4977827E-01 0.1800497E-02 0.8224530E+00 -0.1347165E+01 0.1000222E-01 -0.7559879E-02 0.2442344E-02
56 -2.132064 -0.942394 -1.183237 0.3271662E-01 0.1331883E+00 0.2331616E-01 0.1731520E+01 -0.3356596E+01 0.3180715E-01 -0.3031722E-01 0.1489933E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 41 1 2 1.925921 1.926338 23
2 37 1 13 2.396552 2.396957 27
3 70 1 24 1.749720 1.749759 21
4 42 1 26 1.854741 1.854948 22
5 33 1 28 1.755031 1.755046 22
6 52 2 11 1.972445 1.973297 23
7 47 3 4 1.740694 1.740765 21
8 67 3 15 2.272935 2.273575 27
9 51 3 21 1.914291 1.914765 23
10 35 3 22 1.750360 1.750367 20
11 66 3 23 1.921454 1.921750 25
12 60 5 9 1.752700 1.752713 22
13 44 6 7 1.748282 1.748290 20
14 38 6 15 2.110221 2.110721 27
15 45 6 20 1.923240 1.923808 26
16 57 6 21 1.980575 1.981437 23
17 58 6 27 1.746891 1.746917 23
18 53 8 10 2.097006 2.097574 25
19 54 8 12 1.796980 1.797012 23
20 55 8 14 2.155013 2.155571 25
21 61 8 18 1.795720 1.795747 22
22 32 8 26 2.047160 2.047407 24
23 31 9 10 1.851884 1.852138 22
24 39 9 14 2.357746 2.358361 27
25 59 9 19 1.766803 1.766872 23
26 50 9 23 1.916739 1.917019 23
27 62 11 13 2.082939 2.083512 25
28 68 11 20 1.943630 1.944136 23
29 69 11 25 1.747808 1.747826 21
30 71 11 29 1.748902 1.748910 20
31 72 13 17 1.646427 1.646633 21
32 63 14 17 1.638025 1.638064 20
33 65 15 17 1.674579 1.674667 21
34 64 16 17 1.659590 1.660007 20
35 73 16 30 0.993132 0.993255 19
36 46 19 30 1.855222 1.865844 25

Timing

Factor
Cpu 18148.49
System 463.68
Elapsed 19191.32


Report data Creative Commons License
This HTML file Creative Commons License