GENERAL INFO

Title: /AsTaW As01Ta04W01O19-2H-iso-33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114784
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsO19Ta4W
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 0.76
System 0.04
Elapsed 2.09

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.47
System 0.07
Elapsed 2.71

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.67
System 0.09
Elapsed 3.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.08
Elapsed 3.48

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.05
Elapsed 2.66

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -163.4909 eV
Kinetic Energy 207.7275 eV
Coulomb (Steric+OrbInt) Energy -25.7386 eV
XC Energy -212.4639 eV
Solvation -36.4973 eV
Total Bonding Energy -230.4632 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000028309
Orthogonalized Fragments: 0.00023740207730
SCF: 0.00018874448666

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
28.64276290 1.63083715 12.19975034 31.17533327

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.84265476 21.78981440 11.36233220 -59.22963533 -6.75836084 78.07229009

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.123961 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.337 38.566 122.978 208.881
Internal Energy (kcal.mol-1): 0.889 0.889 67.211 68.988
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 101.425 107.386
G (kJ.mol-1 // kcal.mol-1) -22205.8 // -5307.3

QTAIM

Geometry in the CP search

Atom x y z
O -2.846740 3.173798 1.456325
O 2.505245 1.135454 -0.051164
O 0.989705 -4.371338 -0.276870
O -1.345506 -0.832126 2.045099
O 1.792485 3.792222 -0.933885
O -3.972722 3.066842 -1.212175
O 3.541244 -0.858474 1.767819
O -1.159429 -2.360526 -0.481689
O 0.614418 -2.888881 -2.732668
O -0.999391 2.972169 -1.039449
O -2.959671 0.484243 -0.078070
O 1.087064 -1.065985 0.532352
O -3.829236 -2.266686 1.173867
O -3.783797 -1.840873 -1.653814
O 2.716616 -1.977017 -0.972631
O 0.996116 1.435142 -2.479677
O 1.149337 0.042455 3.063532
O 4.899945 -0.313057 -0.719774
O -0.061386 1.452443 0.914393
Ta 0.697327 -2.726024 -0.939809
Ta 0.837152 2.262761 -0.890157
Ta -2.867047 -1.469474 -0.138456
Ta -2.650486 2.398223 -0.170180
W 3.172102 -0.539983 0.077674
As 0.085167 -0.104414 1.626682
H 5.495341 0.365406 -0.341346
H 2.056346 -0.240201 2.759570

Total CPs

Type CP Number
3,-3 27
3,-1 31
3,+1 5

CP type: (3,-3) Atom

CP # x y z rho
1 -2.846740 3.173798 1.456325 0.3190632E+03
2 2.505245 1.135454 -0.051164 0.3189925E+03
3 0.989705 -4.371338 -0.276870 0.3191087E+03
4 -1.345506 -0.832126 2.045099 0.3193086E+03
5 1.792485 3.792222 -0.933885 0.3191005E+03
6 -3.972722 3.066842 -1.212175 0.3190656E+03
7 3.541244 -0.858474 1.767819 0.3192708E+03
8 -1.159429 -2.360526 -0.481689 0.3187290E+03
9 0.614418 -2.888881 -2.732668 0.3190969E+03
10 -0.999391 2.972169 -1.039449 0.3187935E+03
11 -2.959671 0.484243 -0.078070 0.3187227E+03
12 1.087064 -1.065985 0.532352 0.3189237E+03
13 -3.829236 -2.266686 1.173867 0.3190667E+03
14 -3.783797 -1.840873 -1.653814 0.3190645E+03
15 2.716616 -1.977017 -0.972631 0.3190003E+03
16 0.996116 1.435142 -2.479677 0.3191188E+03
17 1.149337 0.042455 3.063532 0.3189019E+03
18 4.899945 -0.313057 -0.719774 0.3186767E+03
19 -0.061386 1.452443 0.914393 0.3190327E+03
20 0.697327 -2.726024 -0.939809 0.3882648E+07
21 0.837152 2.262761 -0.890157 0.3882647E+07
22 -2.867047 -1.469474 -0.138456 0.3882648E+07
23 -2.650486 2.398223 -0.170180 0.3882649E+07
24 3.172102 -0.539983 0.077674 0.4361416E+07
25 0.085167 -0.104414 1.626682 0.4276112E+05
26 5.495341 0.365406 -0.341346 0.4594482E+00
27 2.056346 -0.240201 2.759570 0.4442646E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
28 -2.812666 1.380276 -0.121701 0.1358588E+00 0.5980989E+00 0.1091998E+01 0.4136689E+01 0.1192034E-01 0.2027727E+00 -0.2560207E+00 -0.5324797E-01
29 -2.051389 -1.121880 0.954150 0.2140971E-01 0.7852982E-01 0.1314286E-01 0.1448538E+01 0.1664144E-01 0.1782803E-01 -0.1602360E-01 0.1804425E-02
30 -3.385162 -1.898517 0.565985 0.2014540E+00 0.7390670E+00 0.2130515E+01 0.6454892E+01 0.1016384E-01 0.3219528E+00 -0.4591387E+00 -0.1371860E+00
31 -3.360904 -1.669959 -0.951775 0.2021017E+00 0.7518543E+00 0.2174274E+01 0.6379149E+01 0.1427431E-01 0.3251503E+00 -0.4623371E+00 -0.1371868E+00
33 -1.958165 -1.938226 -0.321056 0.1310731E+00 0.5730514E+00 0.1005069E+01 0.4067015E+01 0.2092971E-01 0.1926173E+00 -0.2419717E+00 -0.4935440E-01
34 -1.768325 2.694385 -0.626030 0.1354323E+00 0.5655283E+00 0.1023289E+01 0.4352071E+01 0.3183658E-01 0.1968055E+00 -0.2522290E+00 -0.5542346E-01
36 -0.611548 -0.458790 1.829542 0.2035332E+00 0.5534202E+00 0.1582066E+01 0.8769004E+01 0.1246442E-01 0.2944427E+00 -0.4505303E+00 -0.1560876E+00
37 0.607099 -0.037219 2.306909 0.1521066E+00 0.3296145E+00 0.7110797E+00 0.9061228E+01 0.6771064E-01 0.1793821E+00 -0.2763606E+00 -0.9697847E-01
38 -0.140545 2.630829 -0.955719 0.1283624E+00 0.5320237E+00 0.9167311E+00 0.4230695E+01 0.2445904E-01 0.1824552E+00 -0.2319045E+00 -0.4944927E-01
39 0.386231 1.808892 0.052212 0.7634292E-01 0.3342965E+00 0.3035122E+00 0.2832018E+01 0.1043579E+00 0.9516332E-01 -0.1067525E+00 -0.1158919E-01
40 0.022544 0.645500 1.277911 0.1770574E+00 0.4563957E+00 0.1135392E+01 0.8429367E+01 0.1549542E-01 0.2363629E+00 -0.3586269E+00 -0.1222640E+00
42 0.878404 -1.862354 -0.163152 0.6199145E-01 0.2778261E+00 0.1976964E+00 0.2408388E+01 0.1118585E+00 0.7418406E-01 -0.7891159E-01 -0.4727530E-02
43 1.750651 -2.324486 -0.947552 0.8057299E-01 0.3466662E+00 0.3460166E+00 0.2987795E+01 0.3812361E-01 0.1009347E+00 -0.1152028E+00 -0.1426813E-01
45 1.703159 1.661668 -0.452818 0.7307674E-01 0.3303849E+00 0.2989348E+00 0.2664148E+01 0.1820796E-01 0.9173890E-01 -0.1008816E+00 -0.9142683E-02
47 1.851405 -0.176948 2.823390 0.3194863E+00 -0.1630127E+01 0.5694287E+01 -0.6311686E+01 0.1756735E-01 0.1570143E+00 -0.7215605E+00 -0.5645462E+00
48 2.084569 -0.794784 0.324374 0.7610999E-01 0.3006547E+00 0.2606053E+00 0.3132910E+01 0.1564880E-01 0.8935596E-01 -0.1035482E+00 -0.1419228E-01
49 -0.288334 -2.525911 -0.694682 0.1347013E+00 0.5832774E+00 0.1063029E+01 0.4181748E+01 0.1375104E-01 0.1988429E+00 -0.2518664E+00 -0.5302352E-01
50 2.799738 0.355631 0.002195 0.1997850E+00 0.7783678E+00 0.2204617E+01 0.6044584E+01 0.3046543E-01 0.3257659E+00 -0.4569398E+00 -0.1311739E+00
51 4.094052 -0.398304 -0.325958 0.1524215E+00 0.5989433E+00 0.1258296E+01 0.5003853E+01 0.1136140E+00 0.2246999E+00 -0.2996640E+00 -0.7496407E-01
52 3.367952 -0.713313 0.992517 0.2314967E+00 0.8316708E+00 0.2834921E+01 0.7231632E+01 0.9981355E-02 0.3892092E+00 -0.5705006E+00 -0.1812915E+00
53 5.358813 0.213535 -0.424151 0.3335163E+00 -0.1750722E+01 0.6340486E+01 -0.6313319E+01 0.9437160E-03 0.1687491E+00 -0.7751788E+00 -0.6064297E+00
54 -3.361584 2.758736 -0.728502 0.2011661E+00 0.7453085E+00 0.2140258E+01 0.6385600E+01 0.1394339E-01 0.3225198E+00 -0.4587125E+00 -0.1361927E+00
55 -2.914018 -0.431945 -0.105433 0.1306631E+00 0.5730177E+00 0.1003859E+01 0.4046068E+01 0.1374524E-01 0.1921058E+00 -0.2409572E+00 -0.4885138E-01
56 0.567226 -0.564547 1.099576 0.1582399E+00 0.3822887E+00 0.8455667E+00 0.8344778E+01 0.2899209E-01 0.1966362E+00 -0.2977003E+00 -0.1010640E+00
57 0.854169 -3.613002 -0.584967 0.2089319E+00 0.7609424E+00 0.2294103E+01 0.6661971E+01 0.1571313E-01 0.3380478E+00 -0.4858599E+00 -0.1478121E+00
58 0.653773 -2.813431 -1.904504 0.2065773E+00 0.7667086E+00 0.2274733E+01 0.6488145E+01 0.1986694E-01 0.3350563E+00 -0.4784354E+00 -0.1433791E+00
59 0.923794 1.818104 -1.746181 0.2084991E+00 0.7646140E+00 0.2296336E+01 0.6607106E+01 0.1707253E-01 0.3379309E+00 -0.4847083E+00 -0.1467774E+00
60 1.351352 3.085644 -0.914581 0.2058008E+00 0.7582441E+00 0.2238843E+01 0.6519526E+01 0.2053662E-01 0.3323487E+00 -0.4751363E+00 -0.1427876E+00
61 2.913928 -1.310666 -0.479298 0.1890730E+00 0.7021285E+00 0.1879216E+01 0.6112875E+01 0.4201795E-01 0.2958558E+00 -0.4161794E+00 -0.1203236E+00
62 2.548761 -0.445951 2.373882 0.2841302E-01 0.9113876E-01 0.3156499E-01 0.2000348E+01 0.4733178E-01 0.2278601E-01 -0.2278733E-01 -0.1321843E-05
63 -2.757106 2.816085 0.703428 0.2009343E+00 0.7419501E+00 0.2127173E+01 0.6402192E+01 0.9820824E-02 0.3215795E+00 -0.4576714E+00 -0.1360919E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
32 -1.485488 0.474475 0.679976 0.6980590E-02 0.2470238E-01 0.5678458E-03 0.7112592E+00 -0.1670793E+01 0.4849139E-02 -0.3522682E-02 0.1326457E-02
35 -0.585910 -1.355945 0.573162 0.9910391E-02 0.3679910E-01 0.1199199E-02 0.8562369E+00 -0.1583033E+01 0.7446048E-02 -0.5692321E-02 0.1753727E-02
41 1.260814 0.566556 0.540897 0.1253404E-01 0.5088874E-01 0.1990679E-02 0.9158191E+00 -0.1396952E+01 0.1042333E-01 -0.8124468E-02 0.2298858E-02
44 1.584217 -1.771791 -0.362172 0.3251063E-01 0.1384707E+00 0.1835398E-01 0.1648027E+01 -0.1695048E+01 0.3258692E-01 -0.3055617E-01 0.2030749E-02
46 1.969222 -0.535779 1.723764 0.1182355E-01 0.4903889E-01 0.1700240E-02 0.8622879E+00 -0.1310373E+01 0.9935051E-02 -0.7610378E-02 0.2324673E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 63 1 10 1.812609 1.812655 23
2 57 2 5 1.797785 1.797854 24
3 49 2 13 1.947051 1.947134 24
4 58 2 14 1.802148 1.802168 23
5 42 2 18 2.252750 2.254149 27
6 43 2 21 2.153977 2.154292 25
7 45 3 4 2.181115 2.181416 25
8 50 3 12 1.807868 1.808243 23
9 60 4 7 1.803836 1.803875 23
10 38 4 16 1.974446 1.974828 25
11 59 4 22 1.799111 1.799149 23
12 39 4 25 2.172644 2.175030 27
13 29 6 8 2.736643 2.739644 31
14 36 6 15 1.658754 1.658765 23
15 33 8 13 1.956462 1.956515 26
16 55 8 17 1.956843 1.956867 23
17 30 8 19 1.812056 1.812108 23
18 31 8 20 1.809607 1.809646 23
19 54 9 10 1.811384 1.811431 22
20 34 10 16 1.952218 1.952424 28
21 28 10 17 1.940979 1.941000 27
22 52 11 12 1.759060 1.759100 22
23 62 11 27 1.889643 1.897764 25
24 48 12 18 2.197907 2.199174 25
25 61 12 21 1.837301 1.837610 23
26 51 12 24 1.916471 1.917738 23
27 56 15 18 1.768043 1.768071 22
28 37 15 23 1.794036 1.794456 24
29 40 15 25 1.718324 1.718477 24
30 47 23 27 0.997474 0.997719 18
31 53 24 26 0.978782 0.978988 19

Timing

Factor
Cpu 63862.36
System 378.67
Elapsed 64732.67


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