GENERAL INFO

Title: /AsTaW As01Ta03W02O19-1H-iso-48
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114702
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsO19Ta3W2
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 0.55
System 0.02
Elapsed 3.29

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.01
System 0.04
Elapsed 3.13

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.06
Elapsed 2.76

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.05
Elapsed 2.50

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.70
System 0.03
Elapsed 1.16

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -166.9040 eV
Kinetic Energy 207.9507 eV
Coulomb (Steric+OrbInt) Energy -24.4278 eV
XC Energy -209.4938 eV
Solvation -34.9562 eV
Total Bonding Energy -227.8311 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000028926
Orthogonalized Fragments: 0.00023936633679
SCF: 0.00018750600348

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
7.10459851 5.29077187 5.37428298 10.36100885

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.40442355 1.69585415 0.40371450 -41.09635046 -2.96420883 84.50077400

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.891457 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.342 38.506 115.485 201.333
Internal Energy (kcal.mol-1): 0.889 0.889 61.089 62.866
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 98.632 104.594
G (kJ.mol-1 // kcal.mol-1) -21968 // -5250.5

QTAIM

Geometry in the CP search

Atom x y z
O -3.368485 3.121298 0.075933
O 2.020928 1.278523 -0.845303
O 1.015422 -4.402838 -0.012866
O -1.441193 -0.865401 2.142686
O 1.501172 3.576958 1.094963
O -2.560789 1.596476 -2.279351
O 3.337501 -0.403130 1.554661
O -1.340190 -2.663523 0.053651
O 0.065235 -3.085652 -2.445765
O -0.614000 3.219243 -1.013593
O -2.960160 0.214027 0.204969
O 0.783526 -0.962606 0.373837
O -3.792158 -2.267058 1.790456
O -3.854477 -2.120091 -0.963637
O 2.415515 -2.052056 -1.130128
O 1.994543 3.997181 -1.593616
O 1.088234 0.280167 2.812203
O 4.561070 -0.172984 -1.013712
O -0.470537 1.431984 0.721543
Ta 0.548141 -2.815355 -0.727460
Ta -2.184802 1.915503 -0.544604
Ta 2.923893 -0.392297 -0.331117
W 1.143833 2.922911 -0.493482
W -2.861735 -1.650037 0.421923
As -0.060694 -0.033376 1.615566
H 2.494307 -0.208467 2.105741

Total CPs

Type CP Number
3,-3 26
3,-1 32
3,+1 7

CP type: (3,-3) Atom

CP # x y z rho
1 -3.368485 3.121298 0.075933 0.3191059E+03
2 2.020928 1.278523 -0.845303 0.3187595E+03
3 1.015422 -4.402838 -0.012866 0.3190955E+03
4 -1.441193 -0.865401 2.142686 0.3191844E+03
5 1.501172 3.576958 1.094963 0.3192544E+03
6 -2.560789 1.596476 -2.279351 0.3191007E+03
7 3.337501 -0.403130 1.554661 0.3187234E+03
8 -1.340190 -2.663523 0.053651 0.3188042E+03
9 0.065235 -3.085652 -2.445765 0.3190918E+03
10 -0.614000 3.219243 -1.013593 0.3189195E+03
11 -2.960160 0.214027 0.204969 0.3187921E+03
12 0.783526 -0.962606 0.373837 0.3188659E+03
13 -3.792158 -2.267058 1.790456 0.3192081E+03
14 -3.854477 -2.120091 -0.963637 0.3192004E+03
15 2.415515 -2.052056 -1.130128 0.3188760E+03
16 1.994543 3.997181 -1.593616 0.3192353E+03
17 1.088234 0.280167 2.812203 0.3191715E+03
18 4.561070 -0.172984 -1.013712 0.3191439E+03
19 -0.470537 1.431984 0.721543 0.3189679E+03
20 0.548141 -2.815355 -0.727460 0.3882647E+07
21 -2.184802 1.915503 -0.544604 0.3882647E+07
22 2.923893 -0.392297 -0.331117 0.3882648E+07
23 1.143833 2.922911 -0.493482 0.4361417E+07
24 -2.861735 -1.650037 0.421923 0.4361416E+07
25 -0.060694 -0.033376 1.615566 0.4276099E+05
26 2.494307 -0.208467 2.105741 0.4120584E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
27 -2.099574 -1.225570 1.285341 0.5194795E-01 0.1945800E+00 0.1016443E+00 0.2561311E+01 0.6247880E-02 0.5319583E-01 -0.5774666E-01 -0.4550831E-02
28 -2.904213 -0.654539 0.302220 0.1641223E+00 0.6622500E+00 0.1494881E+01 0.5119222E+01 0.1477782E-01 0.2516335E+00 -0.3377045E+00 -0.8607102E-01
29 -2.584981 1.009520 -0.149066 0.1115851E+00 0.5004705E+00 0.7382820E+00 0.3561052E+01 0.1208536E-01 0.1576701E+00 -0.1902226E+00 -0.3255251E-01
30 -2.386238 1.744467 -1.478213 0.2060336E+00 0.7643049E+00 0.2260682E+01 0.6480024E+01 0.2038546E-01 0.3337472E+00 -0.4764182E+00 -0.1426710E+00
31 -2.822591 2.564825 -0.212243 0.2077336E+00 0.7609500E+00 0.2273845E+01 0.6598341E+01 0.1776342E-01 0.3360337E+00 -0.4818298E+00 -0.1457962E+00
32 -2.042221 -2.182325 0.222579 0.1704130E+00 0.6848092E+00 0.1611792E+01 0.5270858E+01 0.9977077E-02 0.2645321E+00 -0.3578618E+00 -0.9332975E-01
34 -1.300466 1.633289 0.123206 0.7518292E-01 0.3225625E+00 0.2857743E+00 0.2861088E+01 0.1296193E+00 0.9221374E-01 -0.1037869E+00 -0.1157312E-01
35 -1.347537 2.590765 -0.777005 0.9397094E-01 0.3996138E+00 0.4809882E+00 0.3349361E+01 0.3434284E-01 0.1223711E+00 -0.1448387E+00 -0.2246764E-01
37 -0.448445 -2.724167 -0.315433 0.1021180E+00 0.4578416E+00 0.6097053E+00 0.3357906E+01 0.1705944E-01 0.1403648E+00 -0.1662692E+00 -0.2590441E-01
39 -0.731771 -0.436165 1.864018 0.1875326E+00 0.4858317E+00 0.1277316E+01 0.8714759E+01 0.2456263E-01 0.2573847E+00 -0.3933115E+00 -0.1359268E+00
40 -0.263667 0.668125 1.182908 0.1596934E+00 0.3813498E+00 0.8487293E+00 0.8493785E+01 0.1740900E-01 0.1985210E+00 -0.3017045E+00 -0.1031835E+00
41 0.288888 -2.960618 -1.651974 0.2050069E+00 0.7600741E+00 0.2235834E+01 0.6462067E+01 0.2012763E-01 0.3313311E+00 -0.4726437E+00 -0.1413126E+00
43 0.321822 2.134652 0.127189 0.3661770E-01 0.1367458E+00 0.4286428E-01 0.2034780E+01 0.1345494E+00 0.3438463E-01 -0.3458280E-01 -0.1981693E-03
44 0.648520 -1.849776 -0.135555 0.7665176E-01 0.3414897E+00 0.3119553E+00 0.2791081E+01 0.1302330E+00 0.9662851E-01 -0.1078846E+00 -0.1125608E-01
45 0.338930 -0.483665 1.018357 0.1578119E+00 0.3966601E+00 0.8669980E+00 0.8006217E+01 0.1451984E-01 0.1984328E+00 -0.2977006E+00 -0.9926778E-01
47 0.497403 0.119333 2.193687 0.1909899E+00 0.4982205E+00 0.1332098E+01 0.8760772E+01 0.1284500E-01 0.2649033E+00 -0.4052514E+00 -0.1403481E+00
48 0.799629 -3.670123 -0.344211 0.2063608E+00 0.7587469E+00 0.2250800E+01 0.6544777E+01 0.1769522E-01 0.3333673E+00 -0.4770480E+00 -0.1436806E+00
49 1.527476 -2.399090 -0.927300 0.1057365E+00 0.4288722E+00 0.5886973E+00 0.3798922E+01 0.2872097E-01 0.1393642E+00 -0.1715103E+00 -0.3214614E-01
50 1.609818 2.043825 -0.674472 0.1546092E+00 0.6484661E+00 0.1358932E+01 0.4732798E+01 0.1138698E-01 0.2359551E+00 -0.3097937E+00 -0.7383861E-01
51 1.336735 3.277933 0.366179 0.2336544E+00 0.8385597E+00 0.2890285E+01 0.7283989E+01 0.3664443E-02 0.3942624E+00 -0.5788849E+00 -0.1846225E+00
52 1.549183 -1.525397 -0.364783 0.3420175E-01 0.1393193E+00 0.2992445E-01 0.1782443E+01 0.1582918E+02 0.3356692E-01 -0.3230401E-01 0.1262914E-02
55 1.806339 -0.664507 0.055151 0.5543610E-01 0.2363040E+00 0.1437864E+00 0.2350336E+01 0.1002031E-01 0.6252541E-01 -0.6597481E-01 -0.3449406E-02
56 1.603228 3.504121 -1.087215 0.2312042E+00 0.8525115E+00 0.2874018E+01 0.7039998E+01 0.1501739E-01 0.3921552E+00 -0.5711825E+00 -0.1790273E+00
57 2.441914 0.496181 -0.593175 0.1267975E+00 0.5534178E+00 0.9451862E+00 0.3984843E+01 0.4577657E-02 0.1841231E+00 -0.2298917E+00 -0.4576864E-01
58 2.031300 -0.052392 2.307979 0.5433964E-01 0.1251565E+00 0.1162394E+00 0.4292275E+01 0.1637586E-01 0.4324302E-01 -0.5519691E-01 -0.1195389E-01
59 2.642944 -1.276285 -0.749640 0.1551759E+00 0.5948101E+00 0.1270172E+01 0.5191289E+01 0.6756638E-01 0.2277946E+00 -0.3068867E+00 -0.7909211E-01
60 3.123983 -0.395679 0.673679 0.1488696E+00 0.5603799E+00 0.1164166E+01 0.5142100E+01 0.1102299E+00 0.2134604E+00 -0.2868258E+00 -0.7336541E-01
61 2.681090 -0.253736 1.979234 0.2898112E+00 -0.1363023E+01 0.4466219E+01 -0.6416555E+01 0.2241462E-02 0.1372425E+00 -0.6152408E+00 -0.4779983E+00
62 3.804067 -0.275742 -0.698036 0.2137109E+00 0.8252176E+00 0.2512932E+01 0.6379048E+01 0.6939561E-02 0.3568739E+00 -0.5074434E+00 -0.1505695E+00
63 -3.364913 -1.983619 1.161793 0.2271354E+00 0.8073223E+00 0.2689374E+01 0.7217291E+01 0.8916762E-03 0.3773320E+00 -0.5528335E+00 -0.1755015E+00
64 -3.397316 -1.903372 -0.325470 0.2246875E+00 0.8479224E+00 0.2750786E+01 0.6748728E+01 0.1100689E-01 0.3797536E+00 -0.5475267E+00 -0.1677730E+00
65 0.198876 3.071534 -0.763579 0.1782785E+00 0.6705765E+00 0.1676264E+01 0.5803141E+01 0.5168298E-01 0.2739065E+00 -0.3801689E+00 -0.1062624E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
33 -1.585333 0.235899 0.844608 0.1200361E-01 0.4686050E-01 0.1800037E-02 0.9253924E+00 -0.1476771E+01 0.9616931E-02 -0.7518738E-02 0.2098194E-02
36 -0.704603 -1.448598 0.740532 0.1153435E-01 0.4680304E-01 0.1643748E-02 0.8669504E+00 -0.1377990E+01 0.9491170E-02 -0.7281580E-02 0.2209590E-02
38 -0.204811 2.304545 -0.123085 0.3033385E-01 0.1169329E+00 0.1814009E-01 0.1738691E+01 -0.3487127E+01 0.2796007E-01 -0.2668692E-01 0.1273153E-02
42 0.899737 0.694277 0.124560 0.8990021E-02 0.3609319E-01 0.9592121E-03 0.7420885E+00 -0.1361255E+01 0.7131546E-02 -0.5239795E-02 0.1891752E-02
46 1.739285 -0.404351 1.403126 0.1355990E-01 0.5563499E-01 0.2694550E-02 0.9550495E+00 -0.1557874E+01 0.1148642E-01 -0.9064096E-02 0.2422325E-02
53 1.495659 -1.585713 -0.377841 0.3419349E-01 0.1379607E+00 0.2805826E-01 0.1799273E+01 -0.1307679E+02 0.3333632E-01 -0.3218246E-01 0.1153853E-02
54 1.703860 -1.342504 -0.322998 0.3404897E-01 0.1374628E+00 0.2620143E-01 0.1793086E+01 -0.5002229E+01 0.3318058E-01 -0.3199546E-01 0.1185122E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 31 1 10 1.800030 1.800078 23
2 48 2 5 1.802525 1.802566 23
3 37 2 13 2.049142 2.049316 24
4 41 2 14 1.805224 1.805244 22
5 44 2 18 2.168165 2.169873 26
6 49 2 21 2.057146 2.057619 27
7 50 3 4 1.896598 1.896700 26
8 57 3 12 1.967580 1.967815 24
9 51 4 7 1.754601 1.754643 24
10 65 4 16 1.856962 1.857217 22
11 56 4 22 1.757288 1.757313 25
12 43 4 25 2.511043 2.512522 29
13 27 6 8 2.365294 2.367624 27
14 39 6 15 1.695847 1.695941 22
15 32 8 13 1.864907 1.865092 23
16 28 8 17 1.879226 1.879383 25
17 63 8 19 1.766150 1.766179 22
18 64 8 20 1.768125 1.768132 22
19 30 9 10 1.803466 1.803485 23
20 35 10 16 2.094542 2.095139 25
21 29 10 17 2.014463 2.014692 24
22 34 10 25 2.185320 2.187431 25
23 60 11 12 1.930634 1.931218 23
24 61 11 26 1.025943 1.026087 18
25 55 12 18 2.324518 2.326082 27
26 59 12 21 1.910934 1.911155 23
27 62 12 24 1.787284 1.787296 23
28 45 15 18 1.765805 1.765893 24
29 47 15 23 1.688279 1.688329 24
30 40 15 25 1.764803 1.764927 24
31 52 18 21 2.472287 2.473860 27
32 58 23 26 1.647693 1.651517 25

Timing

Factor
Cpu 62281.98
System 284.85
Elapsed 63758.99


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