GENERAL INFO

Title: /AsTaW As01Ta05W01O22-0H-iso-152
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114751
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO22Ta5W
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: -8
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 1.49
System 0.07
Elapsed 2.56

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.70
System 0.09
Elapsed 3.55

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.70
System 0.07
Elapsed 3.60

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.07
Elapsed 1.72

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -182.3522 eV
Kinetic Energy 240.4874 eV
Coulomb (Steric+OrbInt) Energy 11.7993 eV
XC Energy -254.5647 eV
Solvation -84.1012 eV
Total Bonding Energy -268.7312 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000032740
Orthogonalized Fragments: 0.00023810265240
SCF: 0.00020372759848

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
-12.18327171 1.32613464 -6.00358147 13.64674808

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.17537921 -85.00873100 -87.97978363 15.62994096 97.29715814 -14.45456176

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.814866 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.821 39.658 134.264 221.742
Internal Energy (kcal.mol-1): 0.889 0.889 61.936 63.714
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 112.861 118.823
G (kJ.mol-1 // kcal.mol-1) -25936.2 // -6198.9

QTAIM

Geometry in the CP search

Atom x y z
Ta -0.011782 -2.409766 2.652132
Ta 0.161203 2.504061 -2.409744
Ta 2.955887 1.829766 -0.475197
Ta -1.501433 -2.590606 -0.845833
Ta 2.287108 0.219341 2.773057
O 1.670828 -1.628555 3.311094
O 0.405224 2.027076 -4.140179
O -3.786509 0.599814 -3.719976
O 3.604877 0.275291 -1.154368
O -2.538195 -1.498837 -2.361460
O -0.362923 -3.349976 -2.037109
O 0.512533 -0.370913 1.546623
O -1.613733 -0.502192 -0.255037
O 0.628974 1.071986 -0.834601
O -1.214823 1.887064 1.207874
O -2.888569 -3.725277 -0.560470
O -4.256909 0.566092 -0.964502
O 2.340036 1.637891 1.363750
O 2.036804 2.887212 -1.877028
O -0.479190 4.203321 -2.367624
O -1.698010 1.619711 -2.118333
O -1.440659 -1.732939 3.548123
O 1.907949 1.198889 4.254130
O -0.471561 -2.859646 0.793457
O 4.422600 2.895198 -0.251367
O 0.202248 -4.100735 3.318555
O 4.067812 -0.163205 2.823696
W -2.986948 0.293841 -2.168957
As -0.447535 0.602994 0.469994

Total CPs

Type CP Number
3,-3 29
3,-1 34
3,+1 6

CP type: (3,-3) Atom

CP # x y z rho
1 -0.011782 -2.409766 2.652132 0.3882648E+07
2 0.161203 2.504061 -2.409744 0.3882648E+07
3 2.955887 1.829766 -0.475197 0.3882649E+07
4 -1.501433 -2.590606 -0.845833 0.3882648E+07
5 2.287108 0.219341 2.773057 0.3882648E+07
6 1.670828 -1.628555 3.311094 0.3188192E+03
7 0.405224 2.027076 -4.140179 0.3190653E+03
8 -3.786509 0.599814 -3.719976 0.3191707E+03
9 3.604877 0.275291 -1.154368 0.3190501E+03
10 -2.538195 -1.498837 -2.361460 0.3189287E+03
11 -0.362923 -3.349976 -2.037109 0.3190588E+03
12 0.512533 -0.370913 1.546623 0.3189676E+03
13 -1.613733 -0.502192 -0.255037 0.3189435E+03
14 0.628974 1.071986 -0.834601 0.3189714E+03
15 -1.214823 1.887064 1.207874 0.3191870E+03
16 -2.888569 -3.725277 -0.560470 0.3190561E+03
17 -4.256909 0.566092 -0.964502 0.3191839E+03
18 2.340036 1.637891 1.363750 0.3187780E+03
19 2.036804 2.887212 -1.877028 0.3188161E+03
20 -0.479190 4.203321 -2.367624 0.3190551E+03
21 -1.698010 1.619711 -2.118333 0.3188145E+03
22 -1.440659 -1.732939 3.548123 0.3190460E+03
23 1.907949 1.198889 4.254130 0.3190461E+03
24 -0.471561 -2.859646 0.793457 0.3187542E+03
25 4.422600 2.895198 -0.251367 0.3190206E+03
26 0.202248 -4.100735 3.318555 0.3190183E+03
27 4.067812 -0.163205 2.823696 0.3190367E+03
28 -2.986948 0.293841 -2.168957 0.4361417E+07
29 -0.447535 0.602994 0.469994 0.4276100E+05

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
30 -2.262274 -0.101994 -1.189000 0.3894604E-01 0.1465632E+00 0.5030476E-01 0.2103909E+01 0.1057808E+00 0.3727536E-01 -0.3790991E-01 -0.6345534E-03
31 -3.673201 0.440446 -1.518209 0.2236335E+00 0.8072728E+00 0.2631070E+01 0.7033223E+01 0.2055043E-02 0.3711175E+00 -0.5404169E+00 -0.1692993E+00
32 -3.418743 0.458561 -3.005223 0.2225495E+00 0.8272540E+00 0.2665043E+01 0.6807985E+01 0.9377590E-02 0.3725395E+00 -0.5382656E+00 -0.1657260E+00
34 -2.741530 -0.665234 -2.260560 0.1783375E+00 0.6682505E+00 0.1672233E+01 0.5826554E+01 0.5392150E-01 0.2736083E+00 -0.3801540E+00 -0.1065457E+00
35 -2.045045 -2.003196 -1.628903 0.8515790E-01 0.3621273E+00 0.3864178E+00 0.3136607E+01 0.2248104E-01 0.1076817E+00 -0.1248315E+00 -0.1714986E-01
36 -2.246906 -3.201132 -0.693451 0.2000843E+00 0.7359649E+00 0.2109438E+01 0.6408812E+01 0.1016730E-01 0.3191884E+00 -0.4543855E+00 -0.1351971E+00
38 -2.289615 0.996998 -2.143077 0.1762352E+00 0.7194392E+00 0.1750459E+01 0.5306076E+01 0.5624553E-02 0.2789648E+00 -0.3780698E+00 -0.9910502E-01
39 -1.530963 -1.499043 -0.528960 0.7707527E-01 0.3309438E+00 0.3039367E+00 0.2906592E+01 0.1122669E+00 0.9523723E-01 -0.1077385E+00 -0.1250128E-01
40 -1.002865 0.066058 0.121020 0.1599282E+00 0.3863117E+00 0.8609222E+00 0.8405242E+01 0.2243466E-01 0.1996787E+00 -0.3027796E+00 -0.1031008E+00
41 -0.890126 -2.999032 -1.486360 0.2001079E+00 0.7398947E+00 0.2119348E+01 0.6376030E+01 0.1170782E-01 0.3198821E+00 -0.4547905E+00 -0.1349084E+00
42 -0.957602 -2.721725 0.029252 0.1332433E+00 0.5702989E+00 0.1028305E+01 0.4200036E+01 0.1423086E-01 0.1948530E+00 -0.2471312E+00 -0.5227826E-01
44 -0.820384 1.227277 0.828023 0.1988730E+00 0.5438324E+00 0.1508444E+01 0.8585675E+01 0.9224848E-03 0.2851874E+00 -0.4344167E+00 -0.1492293E+00
45 -0.816397 2.031323 -2.257445 0.9426560E-01 0.4277936E+00 0.5221092E+00 0.3145099E+01 0.1187108E-01 0.1273595E+00 -0.1477706E+00 -0.2041108E-01
46 0.228931 -1.346829 2.068813 0.4656434E-01 0.2024508E+00 0.9982061E-01 0.2051396E+01 0.1476712E-01 0.5104624E-01 -0.5147979E-01 -0.4335493E-03
47 -0.779311 -2.047142 3.134509 0.1983545E+00 0.7323690E+00 0.2077059E+01 0.6347752E+01 0.6821791E-02 0.3157655E+00 -0.4484388E+00 -0.1326733E+00
48 -0.261069 -2.641358 1.665793 0.1292622E+00 0.5496055E+00 0.9504524E+00 0.4143315E+01 0.3685033E-01 0.1864838E+00 -0.2355662E+00 -0.4908240E-01
49 0.017001 0.135862 0.988360 0.1688117E+00 0.4141596E+00 0.9929660E+00 0.8579260E+01 0.2272689E-01 0.2170759E+00 -0.3306119E+00 -0.1135360E+00
50 0.066160 0.832068 -0.159894 0.1633522E+00 0.3931662E+00 0.9031884E+00 0.8555494E+01 0.2054327E-01 0.2056832E+00 -0.3130748E+00 -0.1073916E+00
51 0.877045 -1.984805 2.995548 0.1331613E+00 0.5266853E+00 0.9400019E+00 0.4543165E+01 0.5635337E-01 0.1874816E+00 -0.2432919E+00 -0.5581030E-01
52 -0.182837 3.417063 -2.386846 0.1990378E+00 0.7396852E+00 0.2102174E+01 0.6321096E+01 0.1495744E-01 0.3180984E+00 -0.4512755E+00 -0.1331771E+00
54 1.153717 2.694121 -2.117450 0.1268234E+00 0.5070188E+00 0.8638782E+00 0.4350991E+01 0.3811179E-01 0.1764212E+00 -0.2260878E+00 -0.4966653E-01
56 1.947570 -0.754387 3.047943 0.1164795E+00 0.4684492E+00 0.7176925E+00 0.4086641E+01 0.3664016E-01 0.1578409E+00 -0.1985694E+00 -0.4072856E-01
57 1.356001 -0.056355 2.127371 0.6565965E-01 0.2856024E+00 0.2153754E+00 0.2578392E+01 0.9093430E-01 0.7828352E-01 -0.8516645E-01 -0.6882923E-02
58 2.084999 0.745551 3.569561 0.1991560E+00 0.7313660E+00 0.2086771E+01 0.6399323E+01 0.7907518E-02 0.3169046E+00 -0.4509678E+00 -0.1340631E+00
59 1.750623 1.436478 -0.635777 0.3794803E-01 0.1590032E+00 0.5902459E-01 0.1857189E+01 0.6323627E-01 0.3880465E-01 -0.3785851E-01 0.9461415E-03
60 3.243174 0.012844 2.799780 0.1958917E+00 0.7348231E+00 0.2052394E+01 0.6196177E+01 0.1196885E-01 0.3121828E+00 -0.4406598E+00 -0.1284770E+00
61 2.459742 2.382243 -1.216521 0.1277607E+00 0.5150464E+00 0.8716058E+00 0.4336065E+01 0.5694172E-01 0.1788942E+00 -0.2290268E+00 -0.5013258E-01
62 2.315428 0.962638 2.019029 0.1196312E+00 0.5043613E+00 0.7986751E+00 0.3968369E+01 0.9950218E-02 0.1674557E+00 -0.2088211E+00 -0.4136539E-01
63 3.742654 2.400856 -0.355737 0.1930367E+00 0.7336592E+00 0.2005361E+01 0.6055993E+01 0.1220030E-01 0.3074030E+00 -0.4313912E+00 -0.1239882E+00
64 3.305867 0.994980 -0.839891 0.1988909E+00 0.7341289E+00 0.2088608E+01 0.6361103E+01 0.8226631E-02 0.3169327E+00 -0.4503332E+00 -0.1334005E+00
66 0.103664 -3.315893 3.009648 0.1911660E+00 0.7334072E+00 0.1978179E+01 0.5960543E+01 0.1271664E-01 0.3043806E+00 -0.4254094E+00 -0.1210288E+00
67 0.292687 2.248937 -3.340532 0.2016030E+00 0.7415892E+00 0.2142914E+01 0.6440874E+01 0.1329667E-01 0.3226183E+00 -0.4598393E+00 -0.1372210E+00
68 0.375179 1.758025 -1.575956 0.7698475E-01 0.3257465E+00 0.2975866E+00 0.2947188E+01 0.1090348E+00 0.9429259E-01 -0.1071486E+00 -0.1285597E-01
69 2.630239 1.717202 0.500812 0.1369359E+00 0.5675172E+00 0.1042624E+01 0.4417363E+01 0.1258307E-01 0.1990416E+00 -0.2562039E+00 -0.5716230E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
33 1.106012 1.037925 0.753510 0.1239795E-01 0.4640764E-01 0.1987772E-02 0.9861432E+00 -0.1653110E+01 0.9641464E-02 -0.7681018E-02 0.1960446E-02
37 -1.110271 0.931851 -0.955046 0.1294027E-01 0.4897934E-01 0.2346725E-02 0.1003473E+01 -0.1797268E+01 0.1021112E-01 -0.8177401E-02 0.2033718E-02
43 -0.508176 -1.276179 0.683176 0.1004809E-01 0.4142918E-01 0.1199420E-02 0.7782388E+00 -0.1312179E+01 0.8248271E-02 -0.6139248E-02 0.2109023E-02
53 1.619882 1.849951 -1.067149 0.2846268E-01 0.1100641E+00 0.1311481E-01 0.1661219E+01 -0.1972135E+01 0.2596238E-01 -0.2440873E-01 0.1553651E-02
55 0.804237 -1.217104 2.392138 0.3172395E-01 0.1281487E+00 0.1926475E-01 0.1709534E+01 -0.2312718E+01 0.3048622E-01 -0.2893526E-01 0.1550951E-02
65 -2.151968 -0.756306 -1.345738 0.3091021E-01 0.1203881E+00 0.2062131E-01 0.1742608E+01 -0.5612652E+01 0.2880590E-01 -0.2751477E-01 0.1291121E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 51 1 2 1.968679 1.968944 25
2 46 1 13 2.377809 2.380045 27
3 47 1 24 1.817301 1.817355 23
4 48 1 26 1.966840 1.966978 25
5 66 1 28 1.830110 1.830114 24
6 56 2 11 2.020892 2.021281 25
7 67 3 4 1.811482 1.811522 22
8 68 3 15 2.179616 2.181639 25
9 54 3 21 1.987076 1.987473 25
10 52 3 22 1.816415 1.816439 23
11 45 3 23 2.079343 2.079472 25
12 32 5 9 1.771603 1.771621 24
13 64 6 7 1.816274 1.816322 22
14 59 6 15 2.473444 2.475050 29
15 69 6 20 1.948799 1.948987 25
16 61 6 21 1.981927 1.982165 25
17 63 6 27 1.826606 1.826612 23
18 35 8 10 2.136343 2.136910 27
19 41 8 12 1.814384 1.814420 22
20 39 8 14 2.173275 2.175219 25
21 36 8 18 1.814678 1.814717 23
22 42 8 26 1.954556 1.954810 25
23 34 9 10 1.857991 1.858208 23
24 30 9 14 2.486459 2.487642 29
25 31 9 19 1.771337 1.771360 25
26 38 9 23 1.849826 1.849973 23
27 57 11 13 2.236438 2.238588 27
28 62 11 20 2.000308 2.000529 25
29 58 11 25 1.815724 1.815782 24
30 60 11 29 1.822035 1.822046 25
31 49 13 17 1.740504 1.740542 24
32 40 14 17 1.762704 1.762807 23
33 50 15 17 1.755218 1.755294 24
34 44 16 17 1.667943 1.667945 20

Timing

Factor
Cpu 66917.12
System 339.46
Elapsed 67763.57


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