GENERAL INFO

Title: /AsTaW As01Ta02W04O22-1H-iso-13
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114790
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsO22Ta2W4
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 0.76
System 0.05
Elapsed 1.68

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.47
System 0.08
Elapsed 2.55

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.69
System 0.08
Elapsed 3.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.00
System 0.05
Elapsed 1.73

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.69
System 0.08
Elapsed 3.75

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -202.0890 eV
Kinetic Energy 236.6637 eV
Coulomb (Steric+OrbInt) Energy -42.4016 eV
XC Energy -228.9894 eV
Solvation -21.4893 eV
Total Bonding Energy -258.3056 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000034639
Orthogonalized Fragments: 0.00026887088363
SCF: 0.00023188185706

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
-4.75368397 -7.12445707 8.51888863 12.08001918

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.94178271 -59.70978885 -67.56238178 23.35771021 54.02578789 -3.41592750

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.204396 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.841 39.701 133.673 221.214
Internal Energy (kcal.mol-1): 0.889 0.889 70.838 72.615
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 112.376 118.337
G (kJ.mol-1 // kcal.mol-1) -24892.4 // -5949.4

QTAIM

Geometry in the CP search

Atom x y z
W -0.167497 -2.502426 2.699441
W 0.102963 2.408794 -2.744582
W -1.901432 -2.641002 -0.704770
W 2.479799 -0.253649 2.542169
O 1.639435 -2.018131 3.003700
O 0.639329 1.095612 -3.769292
O -2.953746 0.374717 -3.723202
O 4.172403 1.880183 -1.071168
O -3.176299 -1.560501 -1.559192
O -0.609533 -2.892192 -1.847646
O 0.438322 -0.384742 1.711788
O -1.465703 -0.367025 -0.320285
O 1.025298 0.859225 -0.810908
O -0.783099 1.997975 1.079235
O -2.767947 -4.158169 -0.652758
O -4.324893 1.211610 -1.328751
O 2.542158 1.223414 1.398187
O 1.534001 3.173090 -1.824391
O -0.418848 3.675466 -3.836627
O -1.440907 1.946554 -1.756251
O -1.196718 -1.663391 3.829270
O 2.505811 0.486252 4.122673
O -1.083862 -2.686585 1.051232
O 2.945526 3.928845 0.546402
O -0.133098 -4.151506 3.272401
O 4.070104 -0.933007 2.284682
Ta 2.642648 2.363830 -0.282453
Ta -2.834784 0.433156 -1.937203
As -0.151746 0.501966 0.361930
H -1.218885 2.464337 0.322468

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 -0.167497 -2.502426 2.699441 0.4361416E+07
2 0.102963 2.408794 -2.744582 0.4361417E+07
3 -1.901432 -2.641002 -0.704770 0.4361416E+07
4 2.479799 -0.253649 2.542169 0.4361416E+07
5 1.639435 -2.018131 3.003700 0.3189160E+03
6 0.639329 1.095612 -3.769292 0.3192810E+03
7 -2.953746 0.374717 -3.723202 0.3191432E+03
8 4.172403 1.880183 -1.071168 0.3191468E+03
9 -3.176299 -1.560501 -1.559192 0.3189101E+03
10 -0.609533 -2.892192 -1.847646 0.3193134E+03
11 0.438322 -0.384742 1.711788 0.3190086E+03
12 -1.465703 -0.367025 -0.320285 0.3190037E+03
13 1.025298 0.859225 -0.810908 0.3191515E+03
14 -0.783099 1.997975 1.079235 0.3189669E+03
15 -2.767947 -4.158169 -0.652758 0.3192848E+03
16 -4.324893 1.211610 -1.328751 0.3191469E+03
17 2.542158 1.223414 1.398187 0.3187793E+03
18 1.534001 3.173090 -1.824391 0.3188873E+03
19 -0.418848 3.675466 -3.836627 0.3192566E+03
20 -1.440907 1.946554 -1.756251 0.3188208E+03
21 -1.196718 -1.663391 3.829270 0.3193085E+03
22 2.505811 0.486252 4.122673 0.3192985E+03
23 -1.083862 -2.686585 1.051232 0.3187204E+03
24 2.945526 3.928845 0.546402 0.3191223E+03
25 -0.133098 -4.151506 3.272401 0.3192912E+03
26 4.070104 -0.933007 2.284682 0.3192862E+03
27 2.642648 2.363830 -0.282453 0.3882647E+07
28 -2.834784 0.433156 -1.937203 0.3882647E+07
29 -0.151746 0.501966 0.361930 0.4276101E+05
30 -1.218885 2.464337 0.322468 0.4502928E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
31 -3.638977 0.852702 -1.611594 0.2144636E+00 0.7778740E+00 0.2415082E+01 0.6807064E+01 0.1959996E-01 0.3502723E+00 -0.5060761E+00 -0.1558038E+00
32 -2.574460 -2.049644 -1.156050 0.1695869E+00 0.6410064E+00 0.1510132E+01 0.5585618E+01 0.4871762E-01 0.2560184E+00 -0.3517853E+00 -0.9576683E-01
33 -2.996120 -0.617699 -1.729777 0.1044040E+00 0.4314587E+00 0.5859944E+00 0.3697168E+01 0.3894446E-01 0.1383754E+00 -0.1688862E+00 -0.3051074E-01
34 -2.106738 0.044838 -1.093254 0.6139514E-01 0.2699702E+00 0.1879391E+00 0.2438862E+01 0.9594531E-01 0.7242921E-01 -0.7736586E-01 -0.4936652E-02
35 -2.899127 0.401144 -2.899082 0.2126259E+00 0.7905336E+00 0.2421834E+01 0.6602674E+01 0.2654562E-01 0.3492404E+00 -0.5008474E+00 -0.1516070E+00
36 -2.091841 1.221946 -1.847399 0.9999298E-01 0.4332228E+00 0.5575615E+00 0.3426502E+01 0.1746036E-01 0.1340554E+00 -0.1598051E+00 -0.2574972E-01
37 -0.721108 2.152151 -2.224024 0.1611887E+00 0.6365813E+00 0.1399362E+01 0.5167933E+01 0.1659473E-01 0.2431723E+00 -0.3271992E+00 -0.8402696E-01
39 -1.649680 -1.462585 -0.494095 0.5106996E-01 0.2098843E+00 0.1088400E+00 0.2308035E+01 0.4402222E-01 0.5516491E-01 -0.5785873E-01 -0.2693821E-02
41 -1.202155 -2.778732 -1.325222 0.2406710E+00 0.8556717E+00 0.3057124E+01 0.7499154E+01 0.5673292E-02 0.4099792E+00 -0.6060404E+00 -0.1960613E+00
42 -1.467298 -2.657321 0.229440 0.1373481E+00 0.5965282E+00 0.1100273E+01 0.4223639E+01 0.5491932E-02 0.2044014E+00 -0.2596707E+00 -0.5526932E-01
44 -1.213392 2.138994 -0.440204 0.1836019E-01 0.6544985E-01 0.1034735E-01 0.1345344E+01 0.3811501E+00 0.1457716E-01 -0.1279187E-01 0.1785298E-02
45 -0.784006 0.082167 0.030761 0.1785206E+00 0.4517506E+00 0.1160464E+01 0.8633660E+01 0.2273042E-01 0.2378026E+00 -0.3626676E+00 -0.1248650E+00
48 -0.459874 1.223669 0.692075 0.1592244E+00 0.3511902E+00 0.8054188E+00 0.9178117E+01 0.7663137E-01 0.1928344E+00 -0.2978713E+00 -0.1050369E+00
49 -0.148921 -3.394026 3.010228 0.2381536E+00 0.8777635E+00 0.3062131E+01 0.7183413E+01 0.1610637E-01 0.4090163E+00 -0.5985917E+00 -0.1895754E+00
50 -0.653112 -2.594232 1.817576 0.1534470E+00 0.6619237E+00 0.1381988E+01 0.4578636E+01 0.1392516E-02 0.2366001E+00 -0.3077193E+00 -0.7111917E-01
51 -0.725128 -2.048733 3.312842 0.2404733E+00 0.8566688E+00 0.3057577E+01 0.7480175E+01 0.4010398E-02 0.4097795E+00 -0.6053918E+00 -0.1956123E+00
52 -0.178703 3.093013 -3.336409 0.2347053E+00 0.8527446E+00 0.2932392E+01 0.7216595E+01 0.1299397E-01 0.3985371E+00 -0.5838881E+00 -0.1853510E+00
53 0.134882 -1.407304 2.164846 0.4369821E-01 0.1773362E+00 0.7414547E-01 0.2106631E+01 0.9113377E-01 0.4512195E-01 -0.4590985E-01 -0.7878983E-03
55 0.565742 1.640084 -1.718730 0.2756176E-01 0.1007945E+00 0.2033529E-01 0.1719311E+01 0.3659592E+00 0.2401980E-01 -0.2284097E-01 0.1178831E-02
56 0.420078 0.679307 -0.201301 0.1860490E+00 0.4808676E+00 0.1264738E+01 0.8688933E+01 0.2054446E-01 0.2542374E+00 -0.3882578E+00 -0.1340205E+00
58 0.393654 1.698426 -3.300375 0.2363295E+00 0.8509377E+00 0.2968293E+01 0.7315522E+01 0.4441668E-02 0.4012002E+00 -0.5896660E+00 -0.1884658E+00
59 0.792753 -2.227584 2.853346 0.1613500E+00 0.6150440E+00 0.1373579E+01 0.5357827E+01 0.5307394E-01 0.2398115E+00 -0.3258619E+00 -0.8605047E-01
60 0.870764 2.804369 -2.246490 0.1734813E+00 0.6634586E+00 0.1596087E+01 0.5604719E+01 0.3986652E-01 0.2655139E+00 -0.3651632E+00 -0.9964925E-01
61 1.422078 -0.303358 2.088857 0.7289087E-01 0.2937406E+00 0.2432150E+00 0.2983810E+01 0.5317914E-01 0.8547618E-01 -0.9751722E-01 -0.1204103E-01
62 2.013069 -1.177987 2.774844 0.1206678E+00 0.4736582E+00 0.7471097E+00 0.4286808E+01 0.4383509E-01 0.1635464E+00 -0.2086783E+00 -0.4513189E-01
63 2.048762 2.772625 -1.096000 0.1011715E+00 0.4298326E+00 0.5639443E+00 0.3521633E+01 0.3419341E-01 0.1347101E+00 -0.1619621E+00 -0.2725197E-01
64 1.790609 1.581294 -0.529775 0.6166953E-01 0.2630650E+00 0.1836729E+00 0.2521551E+01 0.6865491E-01 0.7148300E-01 -0.7719974E-01 -0.5716742E-02
65 2.804916 3.206244 0.163584 0.2094774E+00 0.7813200E+00 0.2349530E+01 0.6516479E+01 0.2654433E-01 0.3423640E+00 -0.4893979E+00 -0.1470340E+00
66 2.507065 0.528455 1.920304 0.1670674E+00 0.6944986E+00 0.1593234E+01 0.5028379E+01 0.1692501E-01 0.2612582E+00 -0.3488917E+00 -0.8763353E-01
67 2.585041 1.753438 0.599616 0.1062152E+00 0.4771777E+00 0.6664258E+00 0.3440153E+01 0.2896952E-01 0.1479281E+00 -0.1765618E+00 -0.2863370E-01
68 3.340046 -0.622934 2.401902 0.2371600E+00 0.8668958E+00 0.3029692E+01 0.7222961E+01 0.2247200E-01 0.4053807E+00 -0.5940375E+00 -0.1886568E+00
69 3.468600 2.105617 -0.706732 0.2145355E+00 0.7766639E+00 0.2416823E+01 0.6821483E+01 0.1505347E-01 0.3501940E+00 -0.5062220E+00 -0.1560280E+00
70 -2.370338 -3.461292 -0.676878 0.2369975E+00 0.8781234E+00 0.3044242E+01 0.7122468E+01 0.1749352E-01 0.4069541E+00 -0.5943774E+00 -0.1874233E+00
71 0.137334 0.076298 1.011758 0.1773205E+00 0.4474025E+00 0.1146795E+01 0.8620114E+01 0.3323692E-01 0.2352613E+00 -0.3586719E+00 -0.1234107E+00
72 2.495511 0.147151 3.398958 0.2393749E+00 0.8481009E+00 0.3010377E+01 0.7498310E+01 0.1302222E-01 0.4063220E+00 -0.6006187E+00 -0.1942967E+00
73 -1.120118 2.356760 0.488477 0.3267821E+00 -0.1708538E+01 0.6047221E+01 -0.6252959E+01 0.1656559E-01 0.1603861E+00 -0.7479066E+00 -0.5875205E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
38 -2.342332 -0.683013 -1.102787 0.3334544E-01 0.1381167E+00 0.2297188E-01 0.1723565E+01 -0.2455506E+01 0.3293834E-01 -0.3134749E-01 0.1590848E-02
40 -0.655802 -1.210324 0.828157 0.9678640E-02 0.4139776E-01 0.1291987E-02 0.7316896E+00 -0.1387129E+01 0.8161724E-02 -0.5974006E-02 0.2187717E-02
43 -0.938035 1.630365 -0.447778 0.1565037E-01 0.5539540E-01 0.3357279E-02 0.1218094E+01 -0.2086908E+01 0.1204410E-01 -0.1023935E-01 0.1804751E-02
46 0.902051 1.913472 -1.568354 0.2540876E-01 0.9189382E-01 0.1069830E-01 0.1646769E+01 -0.2760395E+01 0.2162096E-01 -0.2026847E-01 0.1352490E-02
47 -0.462582 1.298926 -0.945376 0.1692822E-01 0.5700190E-01 0.4192100E-02 0.1349199E+01 -0.3519132E+01 0.1270477E-01 -0.1115907E-01 0.1545703E-02
54 0.725591 -1.371159 2.337772 0.3418783E-01 0.1397592E+00 0.2489904E-01 0.1775627E+01 -0.2864602E+01 0.3363322E-01 -0.3232663E-01 0.1306591E-02
57 1.287339 0.770579 0.868158 0.1570120E-01 0.5742303E-01 0.3500436E-02 0.1181450E+01 -0.2020426E+01 0.1239727E-01 -0.1043879E-01 0.1958484E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 59 1 2 1.895289 1.895806 25
2 53 1 13 2.413931 2.416076 28
3 51 1 24 1.743498 1.743563 25
4 50 1 26 1.894791 1.894904 26
5 49 1 28 1.746118 1.746143 24
6 62 2 11 2.008138 2.009121 25
7 58 3 4 1.749904 1.749945 24
8 55 3 15 2.644042 2.646546 29
9 60 3 21 1.865146 1.865454 24
10 52 3 22 1.751944 1.751979 24
11 37 3 23 1.890501 1.890701 25
12 35 5 9 1.790910 1.790928 25
13 69 6 7 1.787774 1.787851 23
14 64 6 15 2.271326 2.273070 27
15 67 6 20 2.033519 2.033686 25
16 63 6 21 2.064358 2.064896 26
17 65 6 27 1.796666 1.796677 23
18 32 8 10 1.876914 1.877298 24
19 41 8 12 1.743062 1.743147 24
20 39 8 14 2.347053 2.349069 28
21 70 8 18 1.747956 1.747974 22
22 42 8 26 1.937535 1.937679 25
23 33 9 10 2.057716 2.058243 26
24 34 9 14 2.264751 2.266779 27
25 31 9 19 1.787912 1.787980 25
26 36 9 23 2.065432 2.065663 27
27 61 11 13 2.207793 2.209705 27
28 66 11 20 1.869304 1.869573 23
29 72 11 25 1.745314 1.745380 24
30 68 11 29 1.748399 1.748407 21
31 71 13 17 1.719462 1.719508 23
32 45 14 17 1.716697 1.716722 24
33 56 15 17 1.699593 1.699672 25
34 48 16 17 1.775155 1.775567 25
35 73 16 30 0.989999 0.990264 19
36 44 23 30 2.153710 2.242828 28

Timing

Factor
Cpu 49236.76
System 263.93
Elapsed 49860.46


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