GENERAL INFO

Title: /AsMoW As02Mo03W02O23-0H-iso-50
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115959
Program: ADF 2019
Author: Buils, Jordi
Formula: As2Mo3O23W2
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 1.35
System 0.05
Elapsed 2.23

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.44
System 0.06
Elapsed 2.33

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.44
System 0.07
Elapsed 2.78

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.89
System 0.05
Elapsed 1.46

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -189.6857 eV
Kinetic Energy 240.7625 eV
Coulomb (Steric+OrbInt) Energy -25.2728 eV
XC Energy -229.6028 eV
Solvation -50.3741 eV
Total Bonding Energy -254.1727 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000042907
Orthogonalized Fragments: 0.00028495741727
SCF: 0.00013794059928

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
1.27250631 -3.91765774 -4.00083024 5.74229546

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.13795698 18.27671001 16.48967034 19.61661782 13.54487603 -11.47866084

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.045692 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.073 38.062 130.610 215.745
Internal Energy (kcal.mol-1): 0.889 0.889 68.095 69.872
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 121.792 127.753
G (kJ.mol-1 // kcal.mol-1) -24498.2 // -5855.2

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.075111 1.245594 -2.629168
Mo 1.510939 -1.222165 2.319209
Mo -2.483230 1.721730 -0.346199
O 1.320103 -0.255788 -2.868166
O 2.364354 -1.391464 0.575754
O 0.065876 -0.383574 3.370776
O -2.882559 0.423189 1.052766
O -1.107941 2.399390 -1.537088
O 1.073751 -2.915852 2.537386
O 2.864556 -1.082244 3.429597
O 3.722227 0.086124 -1.373319
O 2.988044 -2.432254 -2.055087
O 1.071393 2.573136 -3.199260
O -0.957870 0.880537 -4.008111
O -2.958924 3.244433 0.393691
O -3.839379 1.406649 -1.419328
O -2.089966 1.333449 3.687985
O -2.627842 -1.317974 3.165258
O -0.726309 1.707104 1.237368
O 1.893590 0.953110 1.901208
O 1.095764 0.861785 -0.730133
O 1.458968 3.390521 0.561203
O -1.443613 -0.100647 -1.380699
O -2.234716 -2.685337 -0.507541
O -0.520579 -1.068097 1.112511
O 0.441888 -2.168016 -1.200717
W 2.305664 -0.976599 -1.321187
W -1.670729 0.033786 2.559587
As 0.950067 1.805290 0.756008
As -1.002838 -1.546617 -0.513105

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 0.075111 1.245594 -2.629168 0.1240649E+06
2 1.510939 -1.222165 2.319209 0.1240649E+06
3 -2.483230 1.721730 -0.346199 0.1240650E+06
4 1.320103 -0.255788 -2.868166 0.3189688E+03
5 2.364354 -1.391464 0.575754 0.3188693E+03
6 0.065876 -0.383574 3.370776 0.3189615E+03
7 -2.882559 0.423189 1.052766 0.3189591E+03
8 -1.107941 2.399390 -1.537088 0.3190185E+03
9 1.073751 -2.915852 2.537386 0.3193371E+03
10 2.864556 -1.082244 3.429597 0.3193370E+03
11 3.722227 0.086124 -1.373319 0.3192019E+03
12 2.988044 -2.432254 -2.055087 0.3192030E+03
13 1.071393 2.573136 -3.199260 0.3193470E+03
14 -0.957870 0.880537 -4.008111 0.3193332E+03
15 -2.958924 3.244433 0.393691 0.3193364E+03
16 -3.839379 1.406649 -1.419328 0.3193350E+03
17 -2.089966 1.333449 3.687985 0.3191982E+03
18 -2.627842 -1.317974 3.165258 0.3192132E+03
19 -0.726309 1.707104 1.237368 0.3190318E+03
20 1.893590 0.953110 1.901208 0.3190906E+03
21 1.095764 0.861785 -0.730133 0.3189243E+03
22 1.458968 3.390521 0.561203 0.3191618E+03
23 -1.443613 -0.100647 -1.380699 0.3190515E+03
24 -2.234716 -2.685337 -0.507541 0.3191583E+03
25 -0.520579 -1.068097 1.112511 0.3189299E+03
26 0.441888 -2.168016 -1.200717 0.3190552E+03
27 2.305664 -0.976599 -1.321187 0.4361415E+07
28 -1.670729 0.033786 2.559587 0.4361415E+07
29 0.950067 1.805290 0.756008 0.4276093E+05
30 -1.002838 -1.546617 -0.513105 0.4276092E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
31 -0.241080 1.884382 -0.404759 0.1155094E-01 0.4340369E-01 0.1683578E-02 0.9370917E+00 -0.1582193E+01 0.8928667E-02 -0.7006411E-02 0.1922256E-02
32 -1.800564 1.134347 0.997241 0.3031628E-01 0.1243865E+00 0.2170245E-01 0.1632926E+01 -0.5020856E+01 0.2919415E-01 -0.2729169E-01 0.1902459E-02
35 0.237900 0.619005 2.089232 0.9513051E-02 0.3750515E-01 0.9109354E-03 0.7847330E+00 -0.1238734E+01 0.7477172E-02 -0.5578057E-02 0.1899115E-02
36 -1.819041 -0.320783 0.271407 0.1181996E-01 0.4452974E-01 0.1753209E-02 0.9491244E+00 -0.1568233E+01 0.9182634E-02 -0.7232833E-02 0.1949801E-02
40 0.799950 -1.412323 0.265002 0.9420391E-02 0.3959757E-01 0.1081571E-02 0.7312392E+00 -0.1298656E+01 0.7806067E-02 -0.5712740E-02 0.2093327E-02
42 -1.119472 1.093567 -1.560297 0.2918850E-01 0.1181167E+00 0.1941287E-01 0.1614315E+01 -0.4614787E+01 0.2763101E-01 -0.2573285E-01 0.1898162E-02
45 0.275198 -0.449886 -0.825078 0.1040859E-01 0.3691373E-01 0.1218225E-02 0.9262863E+00 -0.1569746E+01 0.7576984E-02 -0.5925535E-02 0.1651449E-02
46 0.140102 -0.566078 -1.745441 0.9158000E-02 0.3616668E-01 0.7932205E-03 0.7637871E+00 -0.1172259E+01 0.7178764E-02 -0.5315860E-02 0.1862905E-02
48 0.178453 -0.186477 -0.032489 0.9306035E-02 0.3352553E-01 0.1395315E-02 0.8462758E+00 -0.5406684E+01 0.6769749E-02 -0.5158115E-02 0.1611634E-02
50 0.095079 -0.847522 2.148358 0.3259156E-01 0.1349862E+00 0.2099723E-01 0.1697589E+01 -0.2221417E+01 0.3204566E-01 -0.3034477E-01 0.1700891E-02
52 0.238750 0.144608 0.468273 0.9084846E-02 0.3272954E-01 0.1184604E-02 0.8327908E+00 -0.2496111E+01 0.6590626E-02 -0.4998866E-02 0.1591759E-02
53 0.410882 0.204783 1.277616 0.9452080E-02 0.3311555E-01 0.9131228E-03 0.8792794E+00 -0.1434275E+01 0.6732500E-02 -0.5186114E-02 0.1546386E-02
67 1.292184 0.212016 -1.707600 0.3559194E-01 0.1527132E+00 0.3285866E-01 0.1737759E+01 -0.5866369E+01 0.3650964E-01 -0.3484098E-01 0.1668655E-02
70 1.722831 0.052631 0.508908 0.9917819E-02 0.4175926E-01 0.1193204E-02 0.7554760E+00 -0.1292146E+01 0.8274382E-02 -0.6108948E-02 0.2165434E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
33 -1.148404 0.883522 1.872309 0.5556250E-01 0.2108382E+00 0.1219984E+00 0.2644236E+01 0.2449137E-01 0.5836911E-01 -0.6402867E-01 -0.5659561E-02
34 -2.734823 2.534567 0.049015 0.2149199E+00 0.8112067E+00 0.2505203E+01 0.6550522E+01 0.1617073E-01 0.3566106E+00 -0.5104195E+00 -0.1538089E+00
37 -1.936667 0.765627 -0.849122 0.5229374E-01 0.2037888E+00 0.1108852E+00 0.2472762E+01 0.2325284E-01 0.5496152E-01 -0.5897584E-01 -0.4014318E-02
39 -1.553133 1.706691 0.447055 0.4925216E-01 0.1913387E+00 0.9605684E-01 0.2383338E+01 0.2297684E-01 0.5089083E-01 -0.5394697E-01 -0.3056143E-02
41 -2.296646 0.250084 1.752070 0.1329931E+00 0.5122749E+00 0.9124473E+00 0.4661136E+01 0.4717550E-01 0.1848701E+00 -0.2416715E+00 -0.5680139E-01
43 -2.672372 1.039066 0.397481 0.1332491E+00 0.4974244E+00 0.8821938E+00 0.4815706E+01 0.4906627E-01 0.1827145E+00 -0.2410728E+00 -0.5835837E-01
44 -1.601193 -2.098312 -0.509211 0.1947967E+00 0.5246828E+00 0.1426173E+01 0.8597106E+01 0.5098525E-02 0.2753952E+00 -0.4196198E+00 -0.1442245E+00
47 -1.750013 2.058483 -0.975028 0.1363535E+00 0.5067504E+00 0.9264268E+00 0.4912051E+01 0.5209814E-01 0.1881744E+00 -0.2496612E+00 -0.6148679E-01
49 -1.211440 -0.846195 -0.925924 0.1684591E+00 0.4113333E+00 0.9730475E+00 0.8608159E+01 0.1849031E-01 0.2160898E+00 -0.3293463E+00 -0.1132565E+00
51 -1.087328 -0.538407 1.781895 0.8486161E-01 0.3417900E+00 0.3480272E+00 0.3303994E+01 0.6074122E-01 0.1040180E+00 -0.1225885E+00 -0.1857051E-01
54 0.472206 -1.142212 1.672291 0.4728020E-01 0.1930413E+00 0.9227556E-01 0.2206794E+01 0.1364942E-01 0.4992366E-01 -0.5158698E-01 -0.1663323E-02
55 -0.775514 -1.311142 0.267962 0.1597523E+00 0.3949404E+00 0.8816229E+00 0.8206542E+01 0.2829931E-01 0.2008690E+00 -0.3030029E+00 -0.1021339E+00
56 -0.742817 -0.193086 2.970302 0.1369816E+00 0.5252555E+00 0.9651318E+00 0.4775438E+01 0.7045132E-01 0.1920561E+00 -0.2527984E+00 -0.6074224E-01
57 -0.302673 -1.838744 -0.843347 0.1785450E+00 0.4625000E+00 0.1163571E+01 0.8434920E+01 0.2400960E-01 0.2396312E+00 -0.3636375E+00 -0.1240063E+00
59 -0.680831 0.531857 -1.970599 0.4722728E-01 0.1807827E+00 0.8573652E-01 0.2352038E+01 0.2176765E-01 0.4784746E-01 -0.5049922E-01 -0.2651769E-02
60 -0.477404 1.046244 -3.362761 0.2135299E+00 0.8111975E+00 0.2483535E+01 0.6480140E+01 0.2474542E-01 0.3542276E+00 -0.5056559E+00 -0.1514283E+00
61 -0.552144 1.833419 -2.042243 0.1231844E+00 0.4668023E+00 0.7522507E+00 0.4502008E+01 0.4876705E-01 0.1653649E+00 -0.2140292E+00 -0.4866430E-01
62 0.229579 -0.120179 0.109444 0.9321499E-02 0.3381328E-01 0.1601128E-02 0.8413993E+00 0.4951663E+01 0.6820983E-02 -0.5188646E-02 0.1632337E-02
64 0.142605 1.751577 0.984383 0.1668364E+00 0.4066932E+00 0.9519481E+00 0.8567046E+01 0.2076976E-01 0.2129555E+00 -0.3242377E+00 -0.1112822E+00
66 0.733069 0.454290 -2.730946 0.1284086E+00 0.4849346E+00 0.8166732E+00 0.4644297E+01 0.7659409E-01 0.1746633E+00 -0.2280929E+00 -0.5342962E-01
68 1.677270 -0.091037 2.072150 0.6505462E-01 0.2551679E+00 0.1843484E+00 0.2841738E+01 0.1941100E-01 0.7274133E-01 -0.8169068E-01 -0.8949352E-02
69 1.311673 -1.567459 -1.239332 0.7345770E-01 0.2883297E+00 0.2416636E+00 0.3079304E+01 0.1929647E-01 0.8504892E-01 -0.9801540E-01 -0.1296648E-01
71 1.677658 -0.024393 -0.986728 0.6126479E-01 0.2490017E+00 0.1657343E+00 0.2634890E+01 0.2704571E-01 0.6883745E-01 -0.7542448E-01 -0.6587025E-02
72 1.016114 1.352357 0.041213 0.1580224E+00 0.3891076E+00 0.8575424E+00 0.8179774E+01 0.3074600E-01 0.1974684E+00 -0.2976600E+00 -0.1001915E+00
73 1.275155 -2.125036 2.433612 0.2126085E+00 0.8180621E+00 0.2480382E+01 0.6379616E+01 0.1528230E-01 0.3537988E+00 -0.5030820E+00 -0.1492833E+00
74 1.196055 2.574670 0.659816 0.1953366E+00 0.5269303E+00 0.1437040E+01 0.8600017E+01 0.5353012E-02 0.2766388E+00 -0.4215450E+00 -0.1449062E+00
75 1.945118 -1.300331 1.392276 0.1293827E+00 0.5218113E+00 0.8831902E+00 0.4370791E+01 0.2659184E-01 0.1819989E+00 -0.2335450E+00 -0.5154608E-01
76 1.401078 1.388118 1.307225 0.1808956E+00 0.4707807E+00 0.1199723E+01 0.8469173E+01 0.2584208E-01 0.2445936E+00 -0.3714920E+00 -0.1268984E+00
77 2.671840 -1.761690 -1.717842 0.2253328E+00 0.8495973E+00 0.2775955E+01 0.6767695E+01 0.2075981E-01 0.3811752E+00 -0.5499511E+00 -0.1687759E+00
78 2.319927 -1.187457 -0.310713 0.1394471E+00 0.5651893E+00 0.1059062E+01 0.4571950E+01 0.2567522E-01 0.2018656E+00 -0.2624339E+00 -0.6056829E-01
79 2.232585 -1.145913 2.912084 0.2163505E+00 0.8010003E+00 0.2502662E+01 0.6707751E+01 0.1645319E-01 0.3573713E+00 -0.5144926E+00 -0.1571213E+00
80 3.067677 -0.402090 -1.348607 0.2226750E+00 0.8591777E+00 0.2752194E+01 0.6561188E+01 0.1684108E-01 0.3780807E+00 -0.5413670E+00 -0.1632863E+00
81 -3.206328 1.551601 -0.918843 0.2154028E+00 0.8076089E+00 0.2503766E+01 0.6604362E+01 0.1548112E-01 0.3568407E+00 -0.5117792E+00 -0.1549385E+00
82 -2.188195 -0.695635 2.884873 0.2274584E+00 0.8556745E+00 0.2830613E+01 0.6825607E+01 0.1358882E-01 0.3859665E+00 -0.5580144E+00 -0.1720479E+00
83 -1.892871 0.736657 3.166726 0.2226740E+00 0.8571081E+00 0.2750116E+01 0.6576982E+01 0.2368022E-01 0.3777340E+00 -0.5411910E+00 -0.1634570E+00
84 0.590660 1.063207 -1.629155 0.7388327E-01 0.2955301E+00 0.2528247E+00 0.3033343E+01 0.5069109E-01 0.8660687E-01 -0.9933121E-01 -0.1272434E-01
85 0.739230 -0.779321 2.853708 0.1264755E+00 0.4611030E+00 0.7712899E+00 0.4762397E+01 0.3897843E-01 0.1683487E+00 -0.2214216E+00 -0.5307290E-01
86 0.606095 1.955623 -2.931809 0.2169927E+00 0.8104571E+00 0.2539205E+01 0.6662310E+01 0.1300732E-01 0.3600560E+00 -0.5174978E+00 -0.1574418E+00
87 1.774146 -0.583864 -2.128460 0.1351222E+00 0.5005060E+00 0.9152191E+00 0.4898712E+01 0.3595855E-01 0.1855774E+00 -0.2460284E+00 -0.6045094E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
38 -0.495331 0.419316 0.037715 0.6508757E-02 0.2565117E-01 0.2757138E-03 0.6095408E+00 -0.3044322E+00 0.4926671E-02 -0.3440550E-02 0.1486121E-02
58 0.251840 0.313126 1.729493 0.8928946E-02 0.3432900E-01 0.5022656E-03 0.7714107E+00 -0.7162137E+00 0.6824907E-02 -0.5067564E-02 0.1757344E-02
63 0.922707 -0.314335 0.506611 0.6764958E-02 0.2597694E-01 0.3318561E-03 0.6418994E+00 -0.8356698E+00 0.5024265E-02 -0.3554294E-02 0.1469971E-02
65 0.245377 -0.450954 -1.517883 0.9024302E-02 0.3557560E-01 0.5486200E-03 0.7576761E+00 -0.7830750E+00 0.7052383E-02 -0.5210866E-02 0.1841518E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 66 1 2 1.965013 1.965895 27
2 61 1 10 1.980782 1.981676 28
3 86 1 15 1.754978 1.755014 23
4 60 1 16 1.761192 1.761277 24
5 84 1 23 2.189835 2.191580 25
6 59 1 26 2.382763 2.385333 27
7 87 2 3 1.970797 1.971320 24
8 78 3 4 1.942663 1.943203 23
9 80 3 13 1.771651 1.771661 23
10 77 3 14 1.767253 1.767269 22
11 71 3 23 2.278784 2.280377 28
12 69 3 30 2.215321 2.217909 29
13 75 4 5 1.948491 1.949141 23
14 85 5 6 1.974141 1.974858 25
15 73 5 11 1.762756 1.762800 22
16 79 5 12 1.756366 1.756404 23
17 68 5 22 2.247881 2.250414 29
18 54 5 29 2.367894 2.369595 27
19 56 6 7 1.961636 1.962307 25
20 41 7 8 1.972480 1.973144 25
21 83 7 19 1.771487 1.771531 23
22 82 7 20 1.763564 1.763588 23
23 33 7 21 2.332420 2.334752 27
24 51 7 29 2.151981 2.153565 27
25 43 8 9 1.950070 1.950848 25
26 47 9 10 1.941355 1.942116 25
27 34 9 17 1.758507 1.758533 21
28 81 9 18 1.757846 1.757869 21
29 39 9 21 2.365305 2.367246 27
30 37 9 26 2.339242 2.341264 27
31 64 21 25 1.746879 1.747004 25
32 76 22 25 1.711119 1.711211 23
33 72 23 25 1.766365 1.766424 23
34 62 23 29 3.119671 3.130910 33
35 74 24 25 1.676271 1.676287 22
36 49 26 28 1.742937 1.743063 24
37 44 27 28 1.677570 1.677580 23
38 55 28 29 1.761869 1.761982 24
39 57 28 30 1.716444 1.716565 24

Timing

Factor
Cpu 32194.03
System 163.04
Elapsed 32513.82


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