GENERAL INFO

Title: /AsTaW As01Ta01W05O22-1H-iso-4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114754
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsO22TaW5
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: -3
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 0.06
Elapsed 1.24

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.48
System 0.07
Elapsed 2.20

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.10
Elapsed 3.32

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.06
Elapsed 1.48

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.09
Elapsed 3.35

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -207.7326 eV
Kinetic Energy 234.5575 eV
Coulomb (Steric+OrbInt) Energy -47.2912 eV
XC Energy -221.3349 eV
Solvation -12.4480 eV
Total Bonding Energy -254.2492 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000035269
Orthogonalized Fragments: 0.00026942906228
SCF: 0.00023889394202

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
2.09890154 10.74226081 -0.51721698 10.95760323

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.25453474 -60.28289089 -38.50537840 -2.81223973 28.05292532 11.06677447

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.221501 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.846 39.652 144.876 232.375
Internal Energy (kcal.mol-1): 0.889 0.889 72.705 74.483
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 116.969 122.930
G (kJ.mol-1 // kcal.mol-1) -24507.1 // -5857.3

QTAIM

Geometry in the CP search

Atom x y z
W 0.221843 -2.761113 2.306713
W 0.707135 1.717438 -2.845287
W 2.509539 2.607040 -0.069843
W -2.834448 0.736168 -2.094720
W 2.453127 -0.053278 2.500615
O 1.925865 -1.937989 2.601873
O 1.363852 0.119460 -3.006053
O -3.947779 1.231112 -3.339224
O 4.197599 2.282636 -0.351826
O -3.071829 -1.094644 -2.036841
O -1.667520 -3.643640 -1.899172
O 0.378084 -0.200007 1.794605
O -1.240822 -0.327949 -0.561774
O 0.610823 1.624508 -0.451736
O -1.607254 1.691358 1.329771
O -3.503325 -2.953756 0.213124
O -3.410978 1.537591 -0.623331
O 2.289959 1.631505 1.571106
O 2.026749 2.790337 -1.977115
O 0.796333 2.402014 -4.442454
O -1.197217 1.549913 -2.643149
O -0.918069 -2.295089 3.544601
O 2.416158 0.446268 4.163308
O -0.589966 -2.714043 0.649695
O 2.399786 4.252852 0.475971
O 0.564025 -4.449314 2.599184
O 4.124983 -0.369469 2.127047
Ta -2.084560 -2.379636 -0.704797
As -0.420696 0.658611 0.560907
H -2.382596 1.713814 0.664900

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 0.221843 -2.761113 2.306713 0.4361416E+07
2 0.707135 1.717438 -2.845287 0.4361416E+07
3 2.509539 2.607040 -0.069843 0.4361415E+07
4 -2.834448 0.736168 -2.094720 0.4361416E+07
5 2.453127 -0.053278 2.500615 0.4361416E+07
6 1.925865 -1.937989 2.601873 0.3188773E+03
7 1.363852 0.119460 -3.006053 0.3193545E+03
8 -3.947779 1.231112 -3.339224 0.3193109E+03
9 4.197599 2.282636 -0.351826 0.3193324E+03
10 -3.071829 -1.094644 -2.036841 0.3189431E+03
11 -1.667520 -3.643640 -1.899172 0.3191486E+03
12 0.378084 -0.200007 1.794605 0.3190719E+03
13 -1.240822 -0.327949 -0.561774 0.3189709E+03
14 0.610823 1.624508 -0.451736 0.3189984E+03
15 -1.607254 1.691358 1.329771 0.3189722E+03
16 -3.503325 -2.953756 0.213124 0.3191603E+03
17 -3.410978 1.537591 -0.623331 0.3191990E+03
18 2.289959 1.631505 1.571106 0.3187832E+03
19 2.026749 2.790337 -1.977115 0.3189241E+03
20 0.796333 2.402014 -4.442454 0.3193285E+03
21 -1.197217 1.549913 -2.643149 0.3187537E+03
22 -0.918069 -2.295089 3.544601 0.3192966E+03
23 2.416158 0.446268 4.163308 0.3193439E+03
24 -0.589966 -2.714043 0.649695 0.3187950E+03
25 2.399786 4.252852 0.475971 0.3193417E+03
26 0.564025 -4.449314 2.599184 0.3192842E+03
27 4.124983 -0.369469 2.127047 0.3193296E+03
28 -2.084560 -2.379636 -0.704797 0.3882647E+07
29 -0.420696 0.658611 0.560907 0.4276096E+05
30 -2.382596 1.713814 0.664900 0.4165891E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
31 -1.955817 1.160271 -2.381369 0.1488728E+00 0.6318391E+00 0.1274572E+01 0.4560708E+01 0.7818274E-02 0.2253746E+00 -0.2927894E+00 -0.6741480E-01
32 -3.437390 1.003816 -2.767260 0.2410435E+00 0.8854219E+00 0.3128254E+01 0.7265887E+01 0.1069650E-01 0.4156276E+00 -0.6098998E+00 -0.1942722E+00
33 -2.952833 -0.245284 -2.052345 0.1826664E+00 0.6884662E+00 0.1770855E+01 0.5886111E+01 0.5152866E-01 0.2835939E+00 -0.3950712E+00 -0.1114773E+00
34 -2.849618 -2.690523 -0.211038 0.2163229E+00 0.7894948E+00 0.2479624E+01 0.6804056E+01 0.2355473E-01 0.3554061E+00 -0.5134385E+00 -0.1580324E+00
36 -2.592809 -1.687260 -1.394367 0.9326730E-01 0.3952386E+00 0.4717422E+00 0.3344281E+01 0.3064171E-01 0.1209476E+00 -0.1430856E+00 -0.2213800E-01
37 -3.142515 1.167506 -1.297874 0.2229567E+00 0.8097494E+00 0.2632179E+01 0.6976382E+01 0.2104314E-01 0.3703383E+00 -0.5382392E+00 -0.1679009E+00
39 1.373646 -0.107598 2.107124 0.7415304E-01 0.3033762E+00 0.2583909E+00 0.2972898E+01 0.5949602E-01 0.8814213E-01 -0.1004402E+00 -0.1229808E-01
40 -2.695312 1.637001 0.229484 0.4971000E-01 0.1262763E+00 0.1035099E+00 0.3667450E+01 0.1771943E-01 0.4034239E-01 -0.4911571E-01 -0.8773313E-02
41 -2.003863 0.206886 -1.290380 0.4133858E-01 0.1628025E+00 0.6135727E-01 0.2091919E+01 0.1007049E+00 0.4132414E-01 -0.4194766E-01 -0.6235237E-03
43 -1.636149 -1.310525 -0.598659 0.6547580E-01 0.2998485E+00 0.2285333E+00 0.2444439E+01 0.1169296E+00 0.8051482E-01 -0.8606751E-01 -0.5552687E-02
44 -1.860760 -3.061098 -1.348511 0.2143663E+00 0.7851509E+00 0.2433753E+01 0.6738877E+01 0.2651550E-01 0.3513183E+00 -0.5063489E+00 -0.1550306E+00
45 -1.299641 -2.548720 0.016550 0.1029259E+00 0.4634905E+00 0.6284320E+00 0.3360829E+01 0.1629970E-01 0.1421531E+00 -0.1684336E+00 -0.2628048E-01
46 -0.817343 0.177149 0.024287 0.1823041E+00 0.4850810E+00 0.1263903E+01 0.8326449E+01 0.2125313E-01 0.2491386E+00 -0.3770069E+00 -0.1278683E+00
47 -0.997304 1.155075 0.920741 0.1681529E+00 0.3808697E+00 0.9275596E+00 0.9268523E+01 0.7176382E-01 0.2105658E+00 -0.3259141E+00 -0.1153483E+00
48 -0.304738 1.621446 -2.727673 0.1437485E+00 0.6131426E+00 0.1190399E+01 0.4433269E+01 0.7797533E-02 0.2154498E+00 -0.2776141E+00 -0.6216420E-01
51 0.405704 -3.674781 2.466152 0.2376612E+00 0.8610655E+00 0.3007050E+01 0.7297500E+01 0.1427667E-01 0.4053286E+00 -0.5953909E+00 -0.1900623E+00
52 -0.026008 0.248684 1.155397 0.1837271E+00 0.4785440E+00 0.1261893E+01 0.8550271E+01 0.1922000E-01 0.2502440E+00 -0.3808521E+00 -0.1306080E+00
53 0.083759 1.123887 0.080658 0.1695682E+00 0.4164555E+00 0.1008384E+01 0.8595780E+01 0.3396837E-01 0.2185659E+00 -0.3330179E+00 -0.1144520E+00
54 0.328578 -1.436945 2.026650 0.2779212E-01 0.1068693E+00 0.2239760E-01 0.1644232E+01 0.4767563E+00 0.2513313E-01 -0.2354893E-01 0.1584195E-02
55 1.120596 -2.306523 2.460807 0.1512633E+00 0.5984426E+00 0.1228101E+01 0.4944778E+01 0.3820966E-01 0.2230390E+00 -0.2964673E+00 -0.7342835E-01
57 1.064232 0.850963 -2.934287 0.2457024E+00 0.8731208E+00 0.3201045E+01 0.7607133E+01 0.6595756E-02 0.4222679E+00 -0.6262556E+00 -0.2039877E+00
58 2.150688 -1.046945 2.546113 0.1355150E+00 0.5337943E+00 0.9704311E+00 0.4615494E+01 0.4370276E-01 0.1916209E+00 -0.2497932E+00 -0.5817232E-01
59 2.451470 3.499962 0.225936 0.2443073E+00 0.8654313E+00 0.3144327E+01 0.7602235E+01 0.1948910E-01 0.4183724E+00 -0.6203869E+00 -0.2020145E+00
60 2.364378 0.833691 1.990601 0.1420392E+00 0.5951661E+00 0.1138356E+01 0.4477018E+01 0.5898376E-02 0.2102181E+00 -0.2716446E+00 -0.6142654E-01
61 2.391318 2.072915 0.794182 0.1455582E+00 0.6081475E+00 0.1197158E+01 0.4563855E+01 0.1142929E-01 0.2170036E+00 -0.2819704E+00 -0.6496675E-01
62 3.423762 2.430100 -0.223975 0.2413130E+00 0.8830206E+00 0.3147874E+01 0.7299224E+01 0.2811363E-01 0.4157270E+00 -0.6106989E+00 -0.1949718E+00
63 -0.221015 -2.731723 1.423089 0.1773514E+00 0.7290334E+00 0.1793361E+01 0.5291636E+01 0.2817177E-02 0.2822464E+00 -0.3822344E+00 -0.9998802E-01
64 -0.395902 -2.509827 2.977726 0.2386705E+00 0.8581144E+00 0.3031548E+01 0.7374499E+01 0.4908298E-02 0.4066926E+00 -0.5988566E+00 -0.1921640E+00
65 0.640823 1.654766 -1.602498 0.4612101E-01 0.1842901E+00 0.8265047E-01 0.2217903E+01 0.7411836E-01 0.4774575E-01 -0.4941897E-01 -0.1673222E-02
67 1.403291 2.282807 -2.365573 0.1552529E+00 0.5965893E+00 0.1271550E+01 0.5180086E+01 0.5272752E-01 0.2281976E+00 -0.3072478E+00 -0.7905024E-01
68 1.516082 2.083064 -0.243203 0.7915939E-01 0.3234757E+00 0.2979251E+00 0.3108916E+01 0.7515737E-01 0.9581505E-01 -0.1107612E+00 -0.1494614E-01
69 2.236236 2.684652 -1.077068 0.1314067E+00 0.5069860E+00 0.8889181E+00 0.4616501E+01 0.5085164E-01 0.1820186E+00 -0.2372906E+00 -0.5527207E-01
70 2.435041 0.217389 3.402780 0.2449372E+00 0.8644065E+00 0.3154169E+01 0.7643983E+01 0.1457617E-01 0.4193806E+00 -0.6226596E+00 -0.2032790E+00
71 0.756092 2.087757 -3.709866 0.2420645E+00 0.8919798E+00 0.3171749E+01 0.7263456E+01 0.1954097E-01 0.4186156E+00 -0.6142363E+00 -0.1956207E+00
72 -2.207884 1.706105 0.808516 0.2958811E+00 -0.1464027E+01 0.4855891E+01 -0.6183855E+01 0.1545201E-01 0.1332176E+00 -0.6324420E+00 -0.4992244E+00
73 3.357939 -0.225663 2.296722 0.2410340E+00 0.8902482E+00 0.3159351E+01 0.7226024E+01 0.2829522E-01 0.4164145E+00 -0.6102669E+00 -0.1938524E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
35 -2.122042 -0.933803 -1.163500 0.3120783E-01 0.1284500E+00 0.2132760E-01 0.1659530E+01 -0.3071335E+01 0.3029027E-01 -0.2846805E-01 0.1822224E-02
38 -2.061776 0.943472 -0.129953 0.1256497E-01 0.5076692E-01 0.1976842E-02 0.9217966E+00 -0.1404233E+01 0.1041102E-01 -0.8130307E-02 0.2280711E-02
42 -0.651146 1.022279 -1.268331 0.9980342E-02 0.4173329E-01 0.1217231E-02 0.7639054E+00 -0.1309503E+01 0.8283894E-02 -0.6134465E-02 0.2149429E-02
49 -0.459486 -1.154097 0.710489 0.9187623E-02 0.3706211E-01 0.1132888E-02 0.7493563E+00 -0.1487011E+01 0.7334215E-02 -0.5402902E-02 0.1931312E-02
50 0.678489 -1.394047 2.118617 0.2638171E-01 0.1012993E+00 0.1226378E-01 0.1590420E+01 -0.2381977E+01 0.2359606E-01 -0.2186730E-01 0.1728757E-02
56 1.063879 1.091256 1.023328 0.1438737E-01 0.5725656E-01 0.3053344E-02 0.1024292E+01 -0.1668314E+01 0.1198640E-01 -0.9658666E-02 0.2327737E-02
66 1.112810 2.028882 -1.462554 0.3540910E-01 0.1444250E+00 0.2584085E-01 0.1821778E+01 -0.2623663E+01 0.3503376E-01 -0.3396128E-01 0.1072486E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 55 1 2 1.915292 1.915823 25
2 54 1 13 2.616473 2.618962 29
3 64 1 24 1.746123 1.746169 23
4 63 1 26 1.845794 1.845932 23
5 51 1 28 1.747184 1.747230 24
6 58 2 11 1.959692 1.960517 23
7 57 3 4 1.735125 1.735210 24
8 65 3 15 2.397290 2.399075 27
9 67 3 21 1.909507 1.910056 25
10 71 3 22 1.739983 1.740005 23
11 48 3 23 1.922363 1.922619 26
12 32 5 9 1.741627 1.741645 22
13 62 6 7 1.741923 1.741934 21
14 68 6 15 2.171713 2.173531 27
15 61 6 20 1.921613 1.922031 23
16 69 6 21 1.975948 1.976879 25
17 59 6 27 1.737429 1.737485 23
18 36 8 10 2.097676 2.098341 25
19 44 8 12 1.788340 1.788374 25
20 43 8 14 2.223009 2.225176 27
21 34 8 18 1.784682 1.784729 23
22 45 8 26 2.044575 2.044719 24
23 33 9 10 1.847044 1.847342 23
24 41 9 14 2.453958 2.455324 29
25 37 9 19 1.771906 1.772010 23
26 31 9 23 1.908791 1.909047 25
27 39 11 13 2.196767 2.199154 25
28 60 11 20 1.931090 1.931532 23
29 70 11 25 1.736508 1.736585 24
30 73 11 29 1.742020 1.742033 22
31 52 13 17 1.702141 1.702296 24
32 46 14 17 1.704793 1.704884 23
33 53 15 17 1.738515 1.738697 24
34 47 16 17 1.750897 1.751145 24
35 72 16 30 1.021623 1.021891 20
36 40 19 30 1.657759 1.662760 26

Timing

Factor
Cpu 71112.93
System 402.57
Elapsed 72029.21


Report data Creative Commons License
This HTML file Creative Commons License