GENERAL INFO

Title: /AsMoW As02Mo00W05O23-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115653
Program: ADF 2019
Author: Buils, Jordi
Formula: As2O23W5
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: -6
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 0.06
Elapsed 3.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.98
System 0.06
Elapsed 2.05

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.66
System 0.10
Elapsed 3.38

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -208.0809 eV
Kinetic Energy 243.2878 eV
Coulomb (Steric+OrbInt) Energy 1.2340 eV
XC Energy -245.3629 eV
Solvation -50.1879 eV
Total Bonding Energy -259.1099 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000036080
Orthogonalized Fragments: 0.00031347532552
SCF: 0.00019478009320

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
1.61877470 -4.50067745 -3.37419926 5.85335371

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.09467268 22.83008852 12.05222732 20.74601777 19.60112390 -13.65134509

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.061954 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.663 38.617 130.829 217.109
Internal Energy (kcal.mol-1): 0.889 0.889 68.423 70.201
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 121.284 127.246
G (kJ.mol-1 // kcal.mol-1) -24974.9 // -5969.2

QTAIM

Geometry in the CP search

Atom x y z
W 0.078870 1.249255 -2.622546
W 2.313405 -0.985332 -1.333286
W 1.484149 -1.216540 2.299530
W -1.681423 0.027549 2.577646
W -2.460732 1.707845 -0.332027
O 1.319240 -0.249312 -2.862599
O 2.341604 -1.388632 0.566321
O 0.058291 -0.391647 3.374367
O -2.874349 0.416097 1.059395
O -1.109409 2.394561 -1.548532
O 1.071389 -2.920679 2.532911
O 2.846652 -1.074550 3.410003
O 3.731975 0.070451 -1.373169
O 2.991159 -2.441388 -2.061631
O 1.072948 2.570854 -3.223432
O -0.954654 0.873145 -4.005644
O -2.962921 3.236659 0.389277
O -3.822739 1.380950 -1.403511
O -2.096009 1.337710 3.688681
O -2.633309 -1.320529 3.188133
O -0.736491 1.705633 1.204233
O 1.862293 0.935447 1.893078
O 1.115275 0.905758 -0.749135
O 1.464033 3.407811 0.598856
O -1.409845 -0.080496 -1.353409
O -2.244255 -2.664182 -0.494125
O -0.504023 -1.061849 1.117704
O 0.438590 -2.175031 -1.209164
As 0.949193 1.823455 0.750235
As -0.993107 -1.553812 -0.506958

Total CPs

Type CP Number
3,-3 30
3,+1 14
3,-1 39
3,+3 4

CP type: (3,-3) Atom

CP # x y z rho
1 0.078870 1.249255 -2.622546 0.4361415E+07
2 2.313405 -0.985332 -1.333286 0.4361415E+07
3 1.484149 -1.216540 2.299530 0.4361415E+07
4 -1.681423 0.027549 2.577646 0.4361415E+07
5 -2.460732 1.707845 -0.332027 0.4361416E+07
6 1.319240 -0.249312 -2.862599 0.3189007E+03
7 2.341604 -1.388632 0.566321 0.3187961E+03
8 0.058291 -0.391647 3.374367 0.3189004E+03
9 -2.874349 0.416097 1.059395 0.3188924E+03
10 -1.109409 2.394561 -1.548532 0.3188919E+03
11 1.071389 -2.920679 2.532911 0.3192083E+03
12 2.846652 -1.074550 3.410003 0.3192116E+03
13 3.731975 0.070451 -1.373169 0.3192084E+03
14 2.991159 -2.441388 -2.061631 0.3192116E+03
15 1.072948 2.570854 -3.223432 0.3192238E+03
16 -0.954654 0.873145 -4.005644 0.3192079E+03
17 -2.962921 3.236659 0.389277 0.3192129E+03
18 -3.822739 1.380950 -1.403511 0.3192129E+03
19 -2.096009 1.337710 3.688681 0.3192078E+03
20 -2.633309 -1.320529 3.188133 0.3192233E+03
21 -0.736491 1.705633 1.204233 0.3190123E+03
22 1.862293 0.935447 1.893078 0.3190642E+03
23 1.115275 0.905758 -0.749135 0.3189105E+03
24 1.464033 3.407811 0.598856 0.3191739E+03
25 -1.409845 -0.080496 -1.353409 0.3190138E+03
26 -2.244255 -2.664182 -0.494125 0.3191740E+03
27 -0.504023 -1.061849 1.117704 0.3189113E+03
28 0.438590 -2.175031 -1.209164 0.3190649E+03
29 0.949193 1.823455 0.750235 0.4276094E+05
30 -0.993107 -1.553812 -0.506958 0.4276094E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
31 -1.728324 0.977001 1.251643 0.3164554E-01 0.1294372E+00 0.2351756E-01 0.1685550E+01 -0.4943295E+01 0.3066339E-01 -0.2896750E-01 0.1695896E-02
34 -1.787584 -0.319388 0.293146 0.1188994E-01 0.4526041E-01 0.1735062E-02 0.9430338E+00 -0.1494627E+01 0.9321823E-02 -0.7328543E-02 0.1993280E-02
37 0.017149 -0.813268 2.171831 0.3541641E-01 0.1468310E+00 0.2781538E-01 0.1792543E+01 -0.3062046E+01 0.3543855E-01 -0.3416933E-01 0.1269214E-02
39 -0.239886 1.871217 -0.419685 0.1194629E-01 0.4545885E-01 0.1757336E-02 0.9463459E+00 -0.1500372E+01 0.9368967E-02 -0.7373221E-02 0.1995746E-02
40 0.789279 -1.424051 0.243038 0.9867253E-02 0.4166803E-01 0.1188526E-02 0.7507073E+00 -0.1292425E+01 0.8248025E-02 -0.6079044E-02 0.2168982E-02
49 0.192830 -0.152671 -0.028448 0.8731581E-02 0.3157626E-01 0.1193588E-02 0.8079925E+00 -0.4230290E+01 0.6325767E-02 -0.4757470E-02 0.1568297E-02
52 0.199708 0.599841 2.056543 0.9420473E-02 0.3728990E-01 0.8589439E-03 0.7765030E+00 -0.1195173E+01 0.7421471E-02 -0.5520468E-02 0.1901003E-02
53 0.150149 -0.580086 -1.736900 0.9406518E-02 0.3720447E-01 0.8523929E-03 0.7763655E+00 -0.1192211E+01 0.7404256E-02 -0.5507394E-02 0.1896861E-02
58 -1.127774 1.105134 -1.528660 0.3163799E-01 0.1295692E+00 0.2362906E-01 0.1683163E+01 -0.5077849E+01 0.3068179E-01 -0.2897128E-01 0.1710511E-02
61 0.358615 0.249151 1.257860 0.9864614E-02 0.3512041E-01 0.1003844E-02 0.8902672E+00 -0.1412921E+01 0.7156175E-02 -0.5532247E-02 0.1623928E-02
62 0.273620 0.095171 0.376380 0.8723219E-02 0.3154097E-01 0.1181421E-02 0.8076057E+00 -0.3947900E+01 0.6318190E-02 -0.4751137E-02 0.1567053E-02
63 0.312478 -0.441690 -0.876968 0.9900731E-02 0.3526815E-01 0.1017181E-02 0.8919541E+00 -0.1420156E+01 0.7188758E-02 -0.5560478E-02 0.1628281E-02
66 1.701966 0.059619 0.478288 0.9887728E-02 0.4178787E-01 0.1194899E-02 0.7511449E+00 -0.1292055E+01 0.8272510E-02 -0.6098052E-02 0.2174458E-02
77 1.365369 0.165325 -1.660048 0.3562885E-01 0.1479420E+00 0.2830714E-01 0.1796903E+01 -0.3090699E+01 0.3573357E-01 -0.3448162E-01 0.1251942E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
32 -3.195268 1.529782 -0.909867 0.2274420E+00 0.8599629E+00 0.2838022E+01 0.6790750E+01 0.1839625E-01 0.3866519E+00 -0.5583130E+00 -0.1716611E+00
33 -2.730022 2.533105 0.057244 0.2274924E+00 0.8597544E+00 0.2838340E+01 0.6794909E+01 0.1832995E-01 0.3867071E+00 -0.5584756E+00 -0.1717685E+00
35 -2.296951 0.243720 1.763835 0.1337716E+00 0.5164633E+00 0.9253756E+00 0.4668532E+01 0.4469571E-01 0.1865408E+00 -0.2439657E+00 -0.5742494E-01
36 -2.660997 1.023391 0.413209 0.1434030E+00 0.5462179E+00 0.1066223E+01 0.4956527E+01 0.4706747E-01 0.2038423E+00 -0.2711301E+00 -0.6728784E-01
38 -2.196338 -0.700167 2.906027 0.2298637E+00 0.8594184E+00 0.2880576E+01 0.6916065E+01 0.1399986E-01 0.3908945E+00 -0.5669343E+00 -0.1760399E+00
41 -1.601441 -2.091967 -0.499525 0.1967847E+00 0.5337110E+00 0.1466362E+01 0.8595921E+01 0.4541085E-02 0.2801076E+00 -0.4267874E+00 -0.1466798E+00
42 -1.735546 2.053551 -0.979302 0.1432275E+00 0.5456366E+00 0.1063573E+01 0.4951691E+01 0.4667477E-01 0.2035154E+00 -0.2706217E+00 -0.6710628E-01
43 -1.541596 1.701665 0.440857 0.5873904E-01 0.2267458E+00 0.1415662E+00 0.2697441E+01 0.2702699E-01 0.6327569E-01 -0.6986493E-01 -0.6589245E-02
45 -0.761212 -1.312919 0.273290 0.1580070E+00 0.3887483E+00 0.8570808E+00 0.8186005E+01 0.2965607E-01 0.1973870E+00 -0.2975870E+00 -0.1001999E+00
46 -1.907984 0.764422 -0.831659 0.5837151E-01 0.2250712E+00 0.1393092E+00 0.2689231E+01 0.2671479E-01 0.6273138E-01 -0.6919497E-01 -0.6463586E-02
47 -1.901439 0.736315 3.175798 0.2252358E+00 0.8620556E+00 0.2805464E+01 0.6665106E+01 0.2375676E-01 0.3830798E+00 -0.5506456E+00 -0.1675659E+00
48 -1.190278 -0.840967 -0.909346 0.1657204E+00 0.4034984E+00 0.9375340E+00 0.8538820E+01 0.2190685E-01 0.2108081E+00 -0.3207415E+00 -0.1099335E+00
50 -1.084527 -0.538220 1.794504 0.8144288E-01 0.3272559E+00 0.3158372E+00 0.3222163E+01 0.5672400E-01 0.9847899E-01 -0.1151440E+00 -0.1666500E-01
51 -0.751506 -0.200364 2.980166 0.1378278E+00 0.5288016E+00 0.9774936E+00 0.4792348E+01 0.7032497E-01 0.1937253E+00 -0.2552502E+00 -0.6152492E-01
54 -0.664809 0.539623 -1.953220 0.5139142E-01 0.1940227E+00 0.1007718E+00 0.2522968E+01 0.2328213E-01 0.5273349E-01 -0.5696130E-01 -0.4227816E-02
56 -0.556069 1.838552 -2.041998 0.1339229E+00 0.5170528E+00 0.9275932E+00 0.4672005E+01 0.4485211E-01 0.1868285E+00 -0.2443938E+00 -0.5756531E-01
57 -0.479366 1.042453 -3.366936 0.2252722E+00 0.8620090E+00 0.2806130E+01 0.6667257E+01 0.2367469E-01 0.3831363E+00 -0.5507704E+00 -0.1676341E+00
59 -1.159980 0.879298 1.865451 0.5138789E-01 0.1940719E+00 0.1008037E+00 0.2522039E+01 0.2317115E-01 0.5273936E-01 -0.5696074E-01 -0.4221380E-02
64 0.262584 -0.054151 0.171077 0.8763744E-02 0.3183334E-01 0.1382468E-02 0.8063935E+00 0.5266352E+01 0.6375149E-02 -0.4791962E-02 0.1583187E-02
67 -0.298667 -1.846104 -0.844247 0.1805820E+00 0.4712091E+00 0.1199586E+01 0.8437043E+01 0.2540462E-01 0.2441853E+00 -0.3705683E+00 -0.1263830E+00
68 0.739174 0.453824 -2.727972 0.1374618E+00 0.5267812E+00 0.9705419E+00 0.4789455E+01 0.7039157E-01 0.1929216E+00 -0.2541480E+00 -0.6122635E-01
69 0.605366 1.087996 -1.629693 0.8155990E-01 0.3278734E+00 0.3170831E+00 0.3223800E+01 0.5634135E-01 0.9868717E-01 -0.1154060E+00 -0.1671881E-01
70 1.313780 -1.574509 -1.248897 0.7190870E-01 0.2820798E+00 0.2300415E+00 0.3037691E+01 0.1551884E-01 0.8271627E-01 -0.9491259E-01 -0.1219632E-01
71 0.462981 -1.137672 1.660813 0.5582088E-01 0.2249410E+00 0.1318069E+00 0.2497693E+01 0.1396870E-01 0.6089989E-01 -0.6556453E-01 -0.4664646E-02
72 1.198304 2.592899 0.675236 0.1968442E+00 0.5336284E+00 0.1467003E+01 0.8601585E+01 0.4735337E-02 0.2801901E+00 -0.4269732E+00 -0.1467830E+00
73 1.023803 1.383428 0.028652 0.1582724E+00 0.3903501E+00 0.8623048E+00 0.8175247E+01 0.2984903E-01 0.1980254E+00 -0.2984632E+00 -0.1004379E+00
74 1.384907 1.388331 1.299908 0.1806148E+00 0.4715948E+00 0.1200721E+01 0.8432697E+01 0.2552277E-01 0.2442998E+00 -0.3707009E+00 -0.1264011E+00
75 1.259767 -2.134887 2.423980 0.2242924E+00 0.8635909E+00 0.2789219E+01 0.6606872E+01 0.1729596E-01 0.3816666E+00 -0.5474355E+00 -0.1657689E+00
76 1.650383 -0.091376 2.058040 0.7214818E-01 0.2832731E+00 0.2320366E+00 0.3041703E+01 0.1553365E-01 0.8311354E-01 -0.9540881E-01 -0.1229527E-01
78 1.690409 -0.008172 -1.002973 0.5636613E-01 0.2277210E+00 0.1352797E+00 0.2507497E+01 0.1458627E-01 0.6174558E-01 -0.6656090E-01 -0.4815322E-02
79 1.925725 -1.297754 1.370877 0.1395584E+00 0.5689441E+00 0.1066019E+01 0.4547821E+01 0.2495196E-01 0.2026347E+00 -0.2630334E+00 -0.6039866E-01
80 2.312047 -1.190158 -0.321970 0.1392829E+00 0.5677435E+00 0.1061357E+01 0.4542453E+01 0.2468971E-01 0.2020801E+00 -0.2622243E+00 -0.6014421E-01
81 2.218577 -1.138547 2.899029 0.2276910E+00 0.8510247E+00 0.2818295E+01 0.6874601E+01 0.2025352E-01 0.3856064E+00 -0.5584567E+00 -0.1728503E+00
82 1.776990 -0.583869 -2.130903 0.1361187E+00 0.5057922E+00 0.9310609E+00 0.4907241E+01 0.3525375E-01 0.1877172E+00 -0.2489864E+00 -0.6126916E-01
83 2.677640 -1.770944 -1.727015 0.2276399E+00 0.8514930E+00 0.2818500E+01 0.6868247E+01 0.2037454E-01 0.3855932E+00 -0.5583131E+00 -0.1727199E+00
84 3.076809 -0.414444 -1.354008 0.2243469E+00 0.8636126E+00 0.2790165E+01 0.6609385E+01 0.1727309E-01 0.3817666E+00 -0.5476301E+00 -0.1658635E+00
85 0.614780 1.963828 -2.946076 0.2298963E+00 0.8595873E+00 0.2881555E+01 0.6916340E+01 0.1401558E-01 0.3909811E+00 -0.5670655E+00 -0.1760843E+00
86 0.137131 1.761369 0.964187 0.1656443E+00 0.4032191E+00 0.9365186E+00 0.8538202E+01 0.2187578E-01 0.2106518E+00 -0.3204988E+00 -0.1098470E+00
87 0.718050 -0.777930 2.852535 0.1361011E+00 0.5059292E+00 0.9312025E+00 0.4904855E+01 0.3476724E-01 0.1877178E+00 -0.2489532E+00 -0.6123546E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
44 -0.408090 0.382907 0.050644 0.6746847E-02 0.2661392E-01 0.2820571E-03 0.6237432E+00 -0.4285177E+00 0.5127330E-02 -0.3601181E-02 0.1526150E-02
55 0.204343 0.363969 1.777378 0.9134158E-02 0.3567452E-01 0.5411478E-03 0.7709672E+00 -0.7683558E+00 0.7091748E-02 -0.5264867E-02 0.1826881E-02
60 0.866850 -0.389952 0.334348 0.6791516E-02 0.2618935E-01 0.3781026E-03 0.6408647E+00 -0.9912494E+00 0.5064218E-02 -0.3581098E-02 0.1483120E-02
65 0.285925 -0.440528 -1.438323 0.9139287E-02 0.3572530E-01 0.5434903E-03 0.7705920E+00 -0.7708335E+00 0.7101284E-02 -0.5271244E-02 0.1830040E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 68 1 2 1.960063 1.960762 28
2 56 1 10 1.969071 1.969750 27
3 85 1 15 1.759511 1.759535 23
4 57 1 16 1.767085 1.767129 25
5 69 1 23 2.168362 2.169931 28
6 54 1 26 2.365421 2.367772 27
7 82 2 3 1.966949 1.967482 23
8 80 3 4 1.942152 1.942639 23
9 84 3 13 1.768788 1.768796 23
10 83 3 14 1.763501 1.763523 22
11 78 3 23 2.313648 2.315244 27
12 70 3 30 2.223898 2.226374 28
13 79 4 5 1.941354 1.941881 24
14 87 5 6 1.966926 1.967457 23
15 75 5 11 1.768877 1.768891 25
16 81 5 12 1.763442 1.763464 23
17 76 5 22 2.222441 2.224912 27
18 71 5 29 2.318075 2.319675 27
19 51 6 7 1.958850 1.959544 25
20 35 7 8 1.969551 1.970211 23
21 47 7 19 1.767145 1.767182 23
22 38 7 20 1.759573 1.759595 22
23 59 7 21 2.365402 2.367798 29
24 50 7 29 2.168984 2.170560 27
25 36 8 9 1.943127 1.943711 23
26 42 9 10 1.943589 1.944172 23
27 33 9 17 1.763447 1.763462 21
28 32 9 18 1.763520 1.763533 21
29 43 9 21 2.309352 2.311187 27
30 46 9 26 2.312088 2.313928 27
31 86 21 25 1.749722 1.749844 23
32 74 22 25 1.711257 1.711375 24
33 73 23 25 1.765746 1.765828 23
34 64 23 29 3.158907 3.163927 33
35 72 24 25 1.672770 1.672786 23
36 48 26 28 1.749517 1.749641 24
37 41 27 28 1.672859 1.672870 22
38 45 28 29 1.766566 1.766649 24
39 67 28 30 1.711363 1.711483 25

Timing

Factor
Cpu 42835.41
System 207.14
Elapsed 43289.55


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