Title: /AsTaW As01Ta03W03O22-1H-iso-362
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114826
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsO22Ta3W3
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 0.69
System 0.05
Elapsed 2.43

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.36
System 0.05
Elapsed 2.15

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.45
System 0.07
Elapsed 3.11

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.44
System 0.07
Elapsed 2.84

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.91
System 0.04
Elapsed 1.36

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -195.9457 eV
Kinetic Energy 238.4796 eV
Coulomb (Steric+OrbInt) Energy -34.2079 eV
XC Energy -236.2815 eV
Solvation -33.7831 eV
Total Bonding Energy -261.7386 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000034016
Orthogonalized Fragments: 0.00025723482808
SCF: 0.00022338874838

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
-8.46106418 20.39154174 -13.54229336 25.89977396

Quadrupole moment

XX YY ZZ XY XZ YZ
19.67127089 -53.46532264 -75.78850392 12.53190351 66.71029221 -32.20317440

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.170496 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.835 39.663 135.779 223.277
Internal Energy (kcal.mol-1): 0.889 0.889 70.273 72.051
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 113.402 119.364
G (kJ.mol-1 // kcal.mol-1) -25228.5 // -6029.8

QTAIM

Geometry in the CP search

Atom x y z
Ta -0.101784 -2.529465 2.793092
Ta -1.513830 -2.646695 -0.829811
Ta 2.391181 0.063953 2.696084
O 1.676007 -1.738636 3.067074
O 0.231103 1.966414 -3.979818
O -3.045809 0.461254 -3.823471
O 3.418195 0.227165 -1.206961
O -2.868116 -1.573549 -1.969379
O -0.038038 -2.683033 -1.848871
O 0.241291 -0.030175 1.800936
O -1.721782 -0.313393 -0.233521
O 0.614749 1.164025 -0.751872
O -1.312208 2.152937 1.106984
O -2.302581 -4.259014 -1.026354
O -4.386960 0.833865 -1.402007
O 2.463382 1.545487 1.238138
O 1.968698 2.789979 -1.883638
O -0.362939 4.212709 -2.388403
O -1.655257 1.819505 -1.836208
O -1.315200 -1.812798 3.927368
O 2.191723 0.999284 4.216473
O -0.878964 -2.722063 1.013244
O 4.390361 2.723835 -0.465021
O 0.137422 -4.235371 3.352568
O 4.140868 -0.358821 2.597748
W 0.082891 2.524514 -2.337306
W 2.924399 1.764998 -0.540560
W -2.871363 0.295625 -2.087358
As -0.516352 0.683281 0.488987
H -1.872286 2.486886 0.367963

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 -0.101784 -2.529465 2.793092 0.3882649E+07
2 -1.513830 -2.646695 -0.829811 0.3882648E+07
3 2.391181 0.063953 2.696084 0.3882648E+07
4 1.676007 -1.738636 3.067074 0.3187938E+03
5 0.231103 1.966414 -3.979818 0.3193277E+03
6 -3.045809 0.461254 -3.823471 0.3192692E+03
7 3.418195 0.227165 -1.206961 0.3192904E+03
8 -2.868116 -1.573549 -1.969379 0.3189107E+03
9 -0.038038 -2.683033 -1.848871 0.3191260E+03
10 0.241291 -0.030175 1.800936 0.3191183E+03
11 -1.721782 -0.313393 -0.233521 0.3190871E+03
12 0.614749 1.164025 -0.751872 0.3190329E+03
13 -1.312208 2.152937 1.106984 0.3189524E+03
14 -2.302581 -4.259014 -1.026354 0.3190859E+03
15 -4.386960 0.833865 -1.402007 0.3192882E+03
16 2.463382 1.545487 1.238138 0.3188517E+03
17 1.968698 2.789979 -1.883638 0.3189076E+03
18 -0.362939 4.212709 -2.388403 0.3193028E+03
19 -1.655257 1.819505 -1.836208 0.3187846E+03
20 -1.315200 -1.812798 3.927368 0.3190729E+03
21 2.191723 0.999284 4.216473 0.3191121E+03
22 -0.878964 -2.722063 1.013244 0.3187169E+03
23 4.390361 2.723835 -0.465021 0.3192556E+03
24 0.137422 -4.235371 3.352568 0.3190626E+03
25 4.140868 -0.358821 2.597748 0.3190939E+03
26 0.082891 2.524514 -2.337306 0.4361416E+07
27 2.924399 1.764998 -0.540560 0.4361416E+07
28 -2.871363 0.295625 -2.087358 0.4361416E+07
29 -0.516352 0.683281 0.488987 0.4276110E+05
30 -1.872286 2.486886 0.367963 0.4573196E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
31 -3.693762 0.586635 -1.717884 0.2374194E+00 0.8396865E+00 0.2946254E+01 0.7470612E+01 0.8955891E-02 0.4013216E+00 -0.5927216E+00 -0.1914000E+00
33 -2.854457 -0.702962 -2.013112 0.1720294E+00 0.6418390E+00 0.1547829E+01 0.5712919E+01 0.5008148E-01 0.2597554E+00 -0.3590511E+00 -0.9929568E-01
34 -2.964280 0.384635 -3.026266 0.2341587E+00 0.8731885E+00 0.2985279E+01 0.7020299E+01 0.1972443E-01 0.4009499E+00 -0.5836027E+00 -0.1826528E+00
35 -2.251893 0.007849 -1.125172 0.6436123E-01 0.2560800E+00 0.1785879E+00 0.2781494E+01 0.2771604E-01 0.7235853E-01 -0.8069707E-01 -0.8338540E-02
36 -2.211263 1.091579 -1.956978 0.1308510E+00 0.5409271E+00 0.9308595E+00 0.4296382E+01 0.1832047E-01 0.1869891E+00 -0.2387464E+00 -0.5175729E-01
39 -2.222270 -2.066718 -1.420345 0.1001889E+00 0.4261187E+00 0.5487472E+00 0.3495014E+01 0.4052789E-01 0.1330736E+00 -0.1596174E+00 -0.2654389E-01
40 -1.570658 2.020943 -0.429818 0.1465799E-01 0.5351370E-01 0.5071943E-02 0.1130505E+01 0.2145840E+01 0.1143968E-01 -0.9500932E-02 0.1938746E-02
41 -1.582655 -1.434386 -0.517194 0.4202659E-01 0.1823920E+00 0.7876037E-01 0.1919321E+01 0.1701073E-01 0.4498487E-01 -0.4437174E-01 0.6131303E-03
42 -1.937764 -3.513527 -0.936291 0.2043520E+00 0.7646766E+00 0.2234334E+01 0.6389009E+01 0.1830844E-01 0.3310097E+00 -0.4708502E+00 -0.1398405E+00
44 -1.097464 0.204994 0.135867 0.1768928E+00 0.4335560E+00 0.1099031E+01 0.8859682E+01 0.2412265E-01 0.2323080E+00 -0.3562270E+00 -0.1239190E+00
45 -0.905251 1.390784 0.768822 0.1563361E+00 0.3452773E+00 0.7726060E+00 0.9054770E+01 0.7467926E-01 0.1878131E+00 -0.2893070E+00 -0.1014938E+00
46 0.095282 -1.242472 2.272910 0.2127864E-01 0.8663818E-01 0.1378228E-01 0.1299601E+01 0.5791386E+00 0.1913116E-01 -0.1660277E-01 0.2528386E-02
47 0.025669 -3.445582 3.095237 0.2012420E+00 0.7480551E+00 0.2148920E+01 0.6366155E+01 0.1356585E-01 0.3231023E+00 -0.4591908E+00 -0.1360885E+00
49 0.024007 0.920003 -0.110317 0.1669571E+00 0.4042088E+00 0.9579226E+00 0.8630096E+01 0.3304472E-01 0.2127165E+00 -0.3243808E+00 -0.1116643E+00
50 0.163547 2.222836 -3.228351 0.2418992E+00 0.8650031E+00 0.3107307E+01 0.7481460E+01 0.2092248E-01 0.4138124E+00 -0.6113741E+00 -0.1975617E+00
51 0.334225 1.816288 -1.497293 0.8427733E-01 0.3306172E+00 0.3267456E+00 0.3376544E+01 0.7741769E-01 0.1016172E+00 -0.1205800E+00 -0.1896288E-01
52 -0.158190 3.438958 -2.363795 0.2383476E+00 0.8652473E+00 0.3039525E+01 0.7297222E+01 0.2815690E-01 0.4072871E+00 -0.5982624E+00 -0.1909753E+00
55 1.722014 1.458101 -0.626385 0.4617313E-01 0.1866913E+00 0.8420236E-01 0.2193501E+01 0.6582325E-01 0.4817805E-01 -0.4968325E-01 -0.1505208E-02
56 0.835691 -2.097426 2.934674 0.1316438E+00 0.5454945E+00 0.9576882E+00 0.4303515E+01 0.3156877E-01 0.1887301E+00 -0.2410865E+00 -0.5235645E-01
57 1.275384 0.043154 2.208892 0.5070804E-01 0.2259848E+00 0.1258361E+00 0.2118338E+01 0.4426737E-01 0.5761048E-01 -0.5872475E-01 -0.1114273E-02
58 1.997322 -0.886852 2.887410 0.1291627E+00 0.5276034E+00 0.9139273E+00 0.4310563E+01 0.2836802E-01 0.1826950E+00 -0.2334892E+00 -0.5079420E-01
59 2.402130 2.299766 -1.249892 0.1433752E+00 0.5534287E+00 0.1067413E+01 0.4890368E+01 0.5661302E-01 0.2050077E+00 -0.2716582E+00 -0.6665053E-01
60 2.428581 0.834544 1.918454 0.9511896E-01 0.4228891E+00 0.5159194E+00 0.3229722E+01 0.2372450E-01 0.1273905E+00 -0.1490586E+00 -0.2166817E-01
61 2.286254 0.566600 3.516011 0.2097824E+00 0.7609584E+00 0.2307350E+01 0.6707087E+01 0.1317186E-01 0.3394853E+00 -0.4887311E+00 -0.1492457E+00
62 3.332159 -0.163583 2.643073 0.2059051E+00 0.7717472E+00 0.2276000E+01 0.6410863E+01 0.1986077E-01 0.3347731E+00 -0.4766094E+00 -0.1418363E+00
63 3.193285 0.932256 -0.901449 0.2379248E+00 0.8533437E+00 0.3006085E+01 0.7377153E+01 0.4539305E-02 0.4045259E+00 -0.5957159E+00 -0.1911900E+00
64 3.716749 2.283047 -0.500177 0.2336509E+00 0.8652596E+00 0.2949139E+01 0.7059045E+01 0.1647355E-01 0.3987060E+00 -0.5810972E+00 -0.1823911E+00
65 -1.177514 -2.681514 0.150272 0.1333136E+00 0.5793061E+00 0.1042490E+01 0.4138368E+01 0.5424575E-02 0.1964419E+00 -0.2480573E+00 -0.5161539E-01
66 -0.719324 -2.669403 -1.379294 0.2109993E+00 0.7674118E+00 0.2342949E+01 0.6715106E+01 0.8457762E-02 0.3426208E+00 -0.4933887E+00 -0.1507679E+00
67 -0.754098 -2.145462 3.404040 0.2027853E+00 0.7461350E+00 0.2167982E+01 0.6464323E+01 0.9012189E-02 0.3253249E+00 -0.4641160E+00 -0.1387911E+00
68 -0.143853 0.340024 1.123738 0.1959004E+00 0.5286449E+00 0.1485782E+01 0.8613398E+01 0.1843061E-01 0.2778337E+00 -0.4235062E+00 -0.1456725E+00
69 1.081583 2.647588 -2.079118 0.1381547E+00 0.5289888E+00 0.9849751E+00 0.4809606E+01 0.5647623E-01 0.1941743E+00 -0.2561014E+00 -0.6192709E-01
70 -0.834399 2.134647 -2.072067 0.1396911E+00 0.5740688E+00 0.1070392E+01 0.4514371E+01 0.7879178E-02 0.2036598E+00 -0.2638024E+00 -0.6014258E-01
71 -0.512334 -2.628184 1.846315 0.1324398E+00 0.5813425E+00 0.1031592E+01 0.4078919E+01 0.1148410E-01 0.1956925E+00 -0.2460493E+00 -0.5035683E-01
72 2.678537 1.636355 0.410984 0.1781196E+00 0.7015560E+00 0.1741868E+01 0.5538645E+01 0.1264047E-01 0.2788289E+00 -0.3822688E+00 -0.1034399E+00
73 -1.744753 2.408141 0.531054 0.3309596E+00 -0.1719919E+01 0.6197837E+01 -0.6344492E+01 0.1724545E-01 0.1680140E+00 -0.7660078E+00 -0.5979938E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
32 -0.681188 -1.127285 0.883458 0.8287752E-02 0.3178496E-01 0.8436535E-03 0.7358444E+00 -0.1501242E+01 0.6272027E-02 -0.4597812E-02 0.1674214E-02
37 -1.148730 1.130708 -0.747925 0.1914735E-01 0.6741701E-01 0.5619048E-02 0.1400743E+01 -0.3772843E+01 0.1517091E-01 -0.1348757E-01 0.1683339E-02
38 -2.012650 -1.303021 -0.953751 0.2954662E-01 0.1209617E+00 0.1448916E-01 0.1608713E+01 -0.1757730E+01 0.2826830E-01 -0.2629618E-01 0.1972115E-02
43 -1.443599 1.864762 -0.408209 0.1455990E-01 0.5308954E-01 0.3702500E-02 0.1126855E+01 -0.3693555E+01 0.1134093E-01 -0.9409481E-02 0.1931452E-02
48 0.405041 -1.215554 2.369809 0.2048176E-01 0.8015400E-01 0.7455296E-02 0.1318156E+01 -0.2303088E+01 0.1776131E-01 -0.1548412E-01 0.2277190E-02
53 1.559883 1.855663 -1.074108 0.3485642E-01 0.1401360E+00 0.2366528E-01 0.1828948E+01 -0.2395086E+01 0.3403523E-01 -0.3303646E-01 0.9987716E-03
54 1.122489 1.011201 0.808534 0.1156803E-01 0.4556855E-01 0.1821284E-02 0.8947742E+00 -0.1569065E+01 0.9293658E-02 -0.7195177E-02 0.2098481E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 56 1 2 1.964947 1.965258 25
2 46 1 13 2.710817 2.712891 31
3 67 1 24 1.809025 1.809078 23
4 71 1 26 1.951656 1.951698 23
5 47 1 28 1.811173 1.811217 23
6 58 2 11 1.974446 1.974838 25
7 50 3 4 1.741060 1.741099 23
8 51 3 15 2.155784 2.157410 26
9 69 3 21 1.957691 1.958516 23
10 52 3 22 1.746819 1.746832 25
11 70 3 23 1.941468 1.941874 23
12 34 5 9 1.752699 1.752711 25
13 63 6 7 1.747243 1.747291 22
14 55 6 15 2.395894 2.397752 27
15 72 6 20 1.850538 1.850712 23
16 59 6 21 1.941084 1.941582 24
17 64 6 27 1.753317 1.753331 22
18 39 8 10 2.069866 2.070322 27
19 66 8 12 1.793813 1.793895 23
20 41 8 14 2.417251 2.419865 28
21 42 8 18 1.805638 1.805665 23
22 65 8 26 1.950792 1.950866 24
23 33 9 10 1.872897 1.873357 27
24 35 9 14 2.264763 2.267126 30
25 31 9 19 1.748269 1.748368 26
26 36 9 23 1.965757 1.966324 27
27 57 11 13 2.330703 2.333523 27
28 60 11 20 2.079846 2.080115 25
29 61 11 25 1.796165 1.796251 23
30 62 11 29 1.802724 1.802737 23
31 68 13 17 1.674590 1.674647 21
32 44 14 17 1.722915 1.722983 24
33 49 15 17 1.746492 1.746591 25
34 45 16 17 1.781908 1.782458 26
35 40 16 23 2.981818 3.247806 37
36 73 16 30 0.985576 0.985854 19

Timing

Factor
Cpu 52589.82
System 313.03
Elapsed 53215.54


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