GENERAL INFO

Title: /AsTaW As01Ta04W02O22-1H-iso-300
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114771
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsO22Ta4W2
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: -6
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 0.75
System 0.05
Elapsed 2.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.49
System 0.05
Elapsed 2.15

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.66
System 0.09
Elapsed 3.82

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.67
System 0.09
Elapsed 3.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.00
System 0.04
Elapsed 1.57

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -191.1480 eV
Kinetic Energy 239.9469 eV
Coulomb (Steric+OrbInt) Energy -22.4583 eV
XC Energy -243.8727 eV
Solvation -48.0502 eV
Total Bonding Energy -265.5823 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000033388
Orthogonalized Fragments: 0.00025258582859
SCF: 0.00022028675271

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
-23.19876723 -0.11849466 -6.53756972 24.10262766

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.33390820 -54.51583745 -91.97569485 37.02977317 67.03905418 -25.69586497

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.154604 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.829 39.580 140.489 227.898
Internal Energy (kcal.mol-1): 0.889 0.889 70.451 72.229
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 115.817 121.778
G (kJ.mol-1 // kcal.mol-1) -25604.4 // -6119.6

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.704906 -2.431490 1.999432
Ta 0.281642 2.197070 -2.462518
Ta 2.983849 1.592047 -0.284437
Ta 2.206442 0.572358 3.137798
O 2.001664 -1.378627 3.050239
O 0.367726 1.212293 -3.964095
O -3.339591 0.769619 -3.828898
O 3.558984 -0.084860 -0.631923
O -2.626834 -1.383339 -2.239410
O -1.631351 -3.885179 -1.745779
O -0.000572 -0.227857 1.907702
O -2.010209 -0.277358 -0.118506
O 0.552296 0.830719 -0.684120
O -1.266506 2.095788 1.116646
O -3.252087 -2.935324 0.299282
O -4.422849 0.896203 -1.274448
O 2.216903 1.680874 1.524065
O 2.152985 2.407164 -1.881404
O -0.055307 3.906016 -2.952849
O -1.692143 1.859506 -1.803469
O -0.396403 -3.182494 3.205264
O 1.133616 1.312679 4.397170
O -0.361299 -2.383158 0.227527
O 4.488017 2.593338 -0.136769
O 1.817366 -3.747864 1.452738
O 3.890655 0.732902 3.787870
W -1.933410 -2.467324 -0.748733
W -2.945330 0.520265 -2.137321
As -0.617961 0.537807 0.529635
H -1.696401 2.480929 0.315413

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 0.704906 -2.431490 1.999432 0.3882648E+07
2 0.281642 2.197070 -2.462518 0.3882648E+07
3 2.983849 1.592047 -0.284437 0.3882648E+07
4 2.206442 0.572358 3.137798 0.3882649E+07
5 2.001664 -1.378627 3.050239 0.3188008E+03
6 0.367726 1.212293 -3.964095 0.3191177E+03
7 -3.339591 0.769619 -3.828898 0.3192518E+03
8 3.558984 -0.084860 -0.631923 0.3190897E+03
9 -2.626834 -1.383339 -2.239410 0.3189073E+03
10 -1.631351 -3.885179 -1.745779 0.3192385E+03
11 -0.000572 -0.227857 1.907702 0.3191068E+03
12 -2.010209 -0.277358 -0.118506 0.3190570E+03
13 0.552296 0.830719 -0.684120 0.3190807E+03
14 -1.266506 2.095788 1.116646 0.3189359E+03
15 -3.252087 -2.935324 0.299282 0.3192783E+03
16 -4.422849 0.896203 -1.274448 0.3192676E+03
17 2.216903 1.680874 1.524065 0.3187740E+03
18 2.152985 2.407164 -1.881404 0.3188085E+03
19 -0.055307 3.906016 -2.952849 0.3190782E+03
20 -1.692143 1.859506 -1.803469 0.3188627E+03
21 -0.396403 -3.182494 3.205264 0.3191060E+03
22 1.133616 1.312679 4.397170 0.3190643E+03
23 -0.361299 -2.383158 0.227527 0.3188154E+03
24 4.488017 2.593338 -0.136769 0.3190557E+03
25 1.817366 -3.747864 1.452738 0.3190784E+03
26 3.890655 0.732902 3.787870 0.3190583E+03
27 -1.933410 -2.467324 -0.748733 0.4361416E+07
28 -2.945330 0.520265 -2.137321 0.4361416E+07
29 -0.617961 0.537807 0.529635 0.4276105E+05
30 -1.696401 2.480929 0.315413 0.4565868E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
31 -3.745924 0.723993 -1.671053 0.2352635E+00 0.8378897E+00 0.2909162E+01 0.7373676E+01 0.3944509E-02 0.3970786E+00 -0.5846847E+00 -0.1876062E+00
32 -2.647521 -2.722231 -0.181318 0.2373363E+00 0.8476380E+00 0.2983149E+01 0.7396217E+01 0.5209225E-02 0.4024944E+00 -0.5930794E+00 -0.1905849E+00
33 -2.436113 0.124573 -1.095406 0.5176773E-01 0.2004300E+00 0.1043019E+00 0.2472193E+01 0.2652404E-01 0.5405089E-01 -0.5799430E-01 -0.3943401E-02
34 -2.265863 1.228505 -1.961278 0.1730473E+00 0.6719655E+00 0.1611273E+01 0.5510713E+01 0.2289178E-01 0.2662863E+00 -0.3645812E+00 -0.9829490E-01
36 -2.299189 -1.875734 -1.526508 0.1338846E+00 0.5133849E+00 0.9164963E+00 0.4703137E+01 0.4695752E-01 0.1861691E+00 -0.2439920E+00 -0.5782291E-01
38 -1.096627 -2.418091 -0.217761 0.1757452E+00 0.7083189E+00 0.1728707E+01 0.5364427E+01 0.1070616E-01 0.2763750E+00 -0.3756704E+00 -0.9929532E-01
39 -1.943018 -1.327234 -0.418831 0.6256491E-01 0.2468260E+00 0.1671044E+00 0.2752794E+01 0.2479593E-01 0.6944854E-01 -0.7719059E-01 -0.7742047E-02
40 -1.770308 -3.231643 -1.288886 0.2299612E+00 0.8652865E+00 0.2881983E+01 0.6874023E+01 0.1875218E-01 0.3920477E+00 -0.5677738E+00 -0.1757261E+00
41 -1.606363 2.106934 -0.452504 0.1660034E-01 0.5904030E-01 0.8095707E-02 0.1260839E+01 0.4140623E+00 0.1294173E-01 -0.1112339E-01 0.1818344E-02
42 -1.284945 0.142410 0.213056 0.1705642E+00 0.4135918E+00 0.9977395E+00 0.8740191E+01 0.2057811E-01 0.2195516E+00 -0.3357053E+00 -0.1161537E+00
44 -0.932828 1.287287 0.796977 0.1548340E+00 0.3388845E+00 0.7538146E+00 0.9078321E+01 0.7157109E-01 0.1846683E+00 -0.2846156E+00 -0.9994722E-01
45 -0.754831 2.007060 -2.121732 0.8909475E-01 0.3933484E+00 0.4418715E+00 0.3113551E+01 0.1515739E-01 0.1165877E+00 -0.1348382E+00 -0.1825056E-01
47 -0.317980 0.163214 1.193412 0.1888320E+00 0.4871242E+00 0.1321359E+01 0.8792241E+01 0.1322862E-01 0.2596421E+00 -0.3975031E+00 -0.1378610E+00
48 -0.056089 0.683903 -0.059123 0.1810212E+00 0.4583218E+00 0.1176518E+01 0.8709472E+01 0.2262554E-01 0.2427095E+00 -0.3708386E+00 -0.1281291E+00
49 0.113679 -2.838017 2.649270 0.2090227E+00 0.7591216E+00 0.2293163E+01 0.6682786E+01 0.1230317E-01 0.3378972E+00 -0.4860141E+00 -0.1481168E+00
51 0.134193 -2.402530 1.070632 0.9690991E-01 0.4384868E+00 0.5492854E+00 0.3213194E+01 0.1354133E-01 0.1317871E+00 -0.1539525E+00 -0.2216540E-01
52 0.100266 3.115827 -2.725320 0.2024880E+00 0.7590747E+00 0.2193780E+01 0.6338610E+01 0.2031264E-01 0.3269907E+00 -0.4642128E+00 -0.1372221E+00
53 0.323799 -1.289388 1.919779 0.5438215E-01 0.2350387E+00 0.1410428E+00 0.2288588E+01 0.5691456E-01 0.6158591E-01 -0.6441213E-01 -0.2826223E-02
55 1.079045 0.165776 2.480993 0.2498507E-01 0.1012801E+00 0.2065001E-01 0.1452858E+01 0.2545484E+00 0.2301109E-01 -0.2070215E-01 0.2308942E-02
56 1.722376 1.205129 -0.468675 0.2913574E-01 0.1212327E+00 0.3130952E-01 0.1568086E+01 0.1684518E+00 0.2812643E-01 -0.2594467E-01 0.2181753E-02
57 1.303130 -3.138544 1.705117 0.2030737E+00 0.7638758E+00 0.2214436E+01 0.6329169E+01 0.1926877E-01 0.3287584E+00 -0.4665479E+00 -0.1377895E+00
59 1.384671 -1.859624 2.552773 0.1297109E+00 0.5278577E+00 0.9199420E+00 0.4339008E+01 0.3152930E-01 0.1834087E+00 -0.2348531E+00 -0.5144431E-01
60 1.630954 0.970274 3.815762 0.2009559E+00 0.7397575E+00 0.2122772E+01 0.6422318E+01 0.1048356E-01 0.3212495E+00 -0.4575596E+00 -0.1363101E+00
61 2.215948 1.153459 2.276495 0.1326937E+00 0.5608259E+00 0.9930666E+00 0.4241657E+01 0.1184583E-01 0.1925890E+00 -0.2449714E+00 -0.5238247E-01
62 3.110490 0.659096 3.488357 0.2004750E+00 0.7495454E+00 0.2142805E+01 0.6313191E+01 0.1359201E-01 0.3220919E+00 -0.4567974E+00 -0.1347055E+00
63 3.295025 0.690812 -0.471777 0.2041030E+00 0.7500197E+00 0.2198509E+01 0.6500642E+01 0.8736951E-02 0.3281537E+00 -0.4688024E+00 -0.1406488E+00
64 2.581782 1.631402 0.677301 0.1297202E+00 0.5488834E+00 0.9470734E+00 0.4173294E+01 0.8761614E-02 0.1869244E+00 -0.2366279E+00 -0.4970354E-01
65 2.532949 2.016197 -1.128636 0.1286243E+00 0.5276369E+00 0.8991635E+00 0.4280389E+01 0.4353955E-01 0.1820433E+00 -0.2321773E+00 -0.5013405E-01
66 2.085857 -0.460496 3.084847 0.1322384E+00 0.5463859E+00 0.9636719E+00 0.4328887E+01 0.4182272E-01 0.1896161E+00 -0.2426357E+00 -0.5301964E-01
67 3.792460 2.128703 -0.205643 0.2001789E+00 0.7503874E+00 0.2141888E+01 0.6290591E+01 0.1443802E-01 0.3217471E+00 -0.4558973E+00 -0.1341502E+00
68 -2.769643 -0.490571 -2.172357 0.1469974E+00 0.5598635E+00 0.1118548E+01 0.5039418E+01 0.5582003E-01 0.2108684E+00 -0.2817708E+00 -0.7090248E-01
69 -1.598358 2.390697 0.493596 0.3298807E+00 -0.1699450E+01 0.6091985E+01 -0.6386059E+01 0.1721337E-01 0.1689578E+00 -0.7627781E+00 -0.5938203E+00
70 0.389611 1.486739 -1.528255 0.6257104E-01 0.2710604E+00 0.1929783E+00 0.2507087E+01 0.7917909E-01 0.7349223E-01 -0.7921936E-01 -0.5727135E-02
71 0.328870 1.669216 -3.272601 0.2088090E+00 0.7623255E+00 0.2295718E+01 0.6643363E+01 0.1461302E-01 0.3380711E+00 -0.4855609E+00 -0.1474898E+00
72 1.271504 2.297726 -2.142822 0.1313300E+00 0.5285130E+00 0.9352074E+00 0.4424159E+01 0.3408868E-01 0.1855116E+00 -0.2388949E+00 -0.5338331E-01
73 -3.158366 0.654181 -3.051181 0.2325894E+00 0.8737794E+00 0.2953509E+01 0.6937366E+01 0.1498062E-01 0.3982019E+00 -0.5779589E+00 -0.1797570E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
35 -1.346808 1.651665 -0.408918 0.1463010E-01 0.5296052E-01 0.2944097E-02 0.1138692E+01 -0.1966099E+01 0.1133949E-01 -0.9438855E-02 0.1900638E-02
37 -2.335746 -0.672750 -1.225259 0.3381156E-01 0.1400021E+00 0.2799161E-01 0.1740152E+01 -0.6048606E+01 0.3348472E-01 -0.3196892E-01 0.1515800E-02
43 -1.223060 1.082895 -0.719740 0.1720715E-01 0.6000182E-01 0.4342117E-02 0.1317136E+01 -0.3605297E+01 0.1329324E-01 -0.1158603E-01 0.1707213E-02
46 -0.543187 -0.992379 0.485777 0.1560644E-01 0.5571656E-01 0.3692960E-02 0.1205412E+01 -0.2719399E+01 0.1208449E-01 -0.1023983E-01 0.1844656E-02
50 0.940429 0.965559 1.028109 0.1025140E-01 0.3653244E-01 0.1360868E-02 0.9125137E+00 -0.1895750E+01 0.7477755E-02 -0.5822400E-02 0.1655355E-02
54 1.164450 -0.275870 2.525501 0.2252299E-01 0.8623608E-01 0.8177349E-02 0.1435382E+01 -0.2042343E+01 0.1953025E-01 -0.1750148E-01 0.2028768E-02
58 1.649628 1.494984 -0.888580 0.2475459E-01 0.9580373E-01 0.9873674E-02 0.1512366E+01 -0.1960688E+01 0.2200438E-01 -0.2005783E-01 0.1946549E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 59 1 2 1.973397 1.973780 23
2 53 1 13 2.315624 2.318120 28
3 49 1 24 1.797476 1.797560 25
4 51 1 26 2.068520 2.068706 27
5 57 1 28 1.808115 1.808129 23
6 66 2 11 1.963656 1.963945 25
7 71 3 4 1.797756 1.797834 23
8 70 3 15 2.258953 2.261323 27
9 72 3 21 1.970725 1.971104 26
10 52 3 22 1.809546 1.809562 24
11 45 3 23 2.108109 2.108416 29
12 73 5 9 1.754723 1.754737 23
13 63 6 7 1.806527 1.806582 22
14 56 6 15 2.579112 2.581077 29
15 64 6 20 1.966412 1.966560 23
16 65 6 21 1.976121 1.976397 23
17 67 6 27 1.812984 1.813019 23
18 36 8 10 1.969259 1.969946 25
19 40 8 12 1.759446 1.759459 23
20 39 8 14 2.280140 2.281859 27
21 32 8 18 1.748218 1.748287 23
22 38 8 26 1.852485 1.852643 23
23 68 9 10 1.932762 1.933386 25
24 33 9 14 2.363528 2.365252 27
25 31 9 19 1.751840 1.751896 23
26 34 9 23 1.864269 1.864486 23
27 55 11 13 2.650357 2.652256 29
28 61 11 20 1.957818 1.957959 23
29 60 11 25 1.812470 1.812520 23
30 62 11 29 1.812441 1.812475 23
31 47 13 17 1.693068 1.693118 26
32 42 14 17 1.738659 1.738738 24
33 48 15 17 1.711286 1.711356 25
34 44 16 17 1.786756 1.787163 26
35 69 16 30 0.987481 0.987700 19
36 41 23 30 2.208131 2.298832 29

Timing

Factor
Cpu 72732.07
System 358.97
Elapsed 73610.83


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