GENERAL INFO

Title: /AsMoW As01Mo01W05O22-1H-iso-4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115856
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsMoO22W5
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: -2
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 0.76
System 0.04
Elapsed 1.96

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.49
System 0.06
Elapsed 1.83

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.59
System 0.06
Elapsed 1.97

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.05
Elapsed 1.32

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.67
System 0.09
Elapsed 3.24

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -206.6682 eV
Kinetic Energy 231.2510 eV
Coulomb (Steric+OrbInt) Energy -58.2285 eV
XC Energy -208.3071 eV
Solvation -6.1323 eV
Total Bonding Energy -248.0850 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000038152
Orthogonalized Fragments: 0.00027875852517
SCF: 0.00022056886478

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
-5.30734394 2.35683284 2.13885884 6.18847945

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.31067276 -26.55167536 -37.75084746 27.88764366 39.09741312 -23.57697090

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.239394 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.680 39.425 139.970 227.075
Internal Energy (kcal.mol-1): 0.889 0.889 72.169 73.946
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 113.521 119.482
G (kJ.mol-1 // kcal.mol-1) -23908 // -5714.1

QTAIM

Geometry in the CP search

Atom x y z
W -0.104034 -2.514348 2.629886
W 0.122069 2.226948 -2.601870
W 2.763262 2.011865 -0.429108
W -2.913383 0.437660 -1.941052
W 2.368134 -0.066156 2.616625
O 1.646972 -1.850764 2.998356
O 0.342279 0.958570 -3.761742
O -3.253614 0.541757 -3.644394
O 3.870026 0.839831 -1.064632
O -2.940765 -1.496229 -1.811506
O -0.157532 -2.366378 -1.834479
O 0.302234 -0.232355 1.787461
O -1.678561 -0.247403 -0.164794
O 0.678510 1.210993 -0.644123
O -1.128956 2.082456 1.398058
O -2.179952 -4.111855 -1.164208
O -4.338178 1.016726 -1.140472
O 2.391289 1.388229 1.354689
O 1.897660 2.719392 -2.031670
O -0.272921 3.646509 -3.525941
O -1.612975 1.868829 -1.792299
O -1.242469 -1.836554 3.754143
O 2.235165 0.751980 4.139175
O -0.937144 -2.683787 0.937323
O 3.722752 3.410214 -0.042527
O 0.078279 -4.170591 3.127700
O 4.027998 -0.567305 2.487146
Mo -1.582681 -2.515341 -0.873817
As -0.446180 0.691708 0.569032
H -1.548484 2.668095 0.725137

Total CPs

Type CP Number
3,-3 30
3,-1 35
3,+1 6

CP type: (3,-3) Atom

CP # x y z rho
1 -0.104034 -2.514348 2.629886 0.4361416E+07
2 0.122069 2.226948 -2.601870 0.4361416E+07
3 2.763262 2.011865 -0.429108 0.4361416E+07
4 -2.913383 0.437660 -1.941052 0.4361416E+07
5 2.368134 -0.066156 2.616625 0.4361416E+07
6 1.646972 -1.850764 2.998356 0.3189010E+03
7 0.342279 0.958570 -3.761742 0.3193767E+03
8 -3.253614 0.541757 -3.644394 0.3193424E+03
9 3.870026 0.839831 -1.064632 0.3193664E+03
10 -2.940765 -1.496229 -1.811506 0.3189904E+03
11 -0.157532 -2.366378 -1.834479 0.3195103E+03
12 0.302234 -0.232355 1.787461 0.3190259E+03
13 -1.678561 -0.247403 -0.164794 0.3190858E+03
14 0.678510 1.210993 -0.644123 0.3190213E+03
15 -1.128956 2.082456 1.398058 0.3189614E+03
16 -2.179952 -4.111855 -1.164208 0.3194880E+03
17 -4.338178 1.016726 -1.140472 0.3193668E+03
18 2.391289 1.388229 1.354689 0.3187676E+03
19 1.897660 2.719392 -2.031670 0.3189258E+03
20 -0.272921 3.646509 -3.525941 0.3193379E+03
21 -1.612975 1.868829 -1.792299 0.3188170E+03
22 -1.242469 -1.836554 3.754143 0.3193445E+03
23 2.235165 0.751980 4.139175 0.3193624E+03
24 -0.937144 -2.683787 0.937323 0.3187909E+03
25 3.722752 3.410214 -0.042527 0.3193374E+03
26 0.078279 -4.170591 3.127700 0.3193315E+03
27 4.027998 -0.567305 2.487146 0.3193420E+03
28 -1.582681 -2.515341 -0.873817 0.1240649E+06
29 -0.446180 0.691708 0.569032 0.4276101E+05
30 -1.548484 2.668095 0.725137 0.4516677E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
31 -3.688010 0.751895 -1.508570 0.2466003E+00 0.8668698E+00 0.3185864E+01 0.7708714E+01 0.9438062E-02 0.4229138E+00 -0.6291101E+00 -0.2061963E+00
32 -3.096764 0.493095 -2.863358 0.2420679E+00 0.9027812E+00 0.3206187E+01 0.7176718E+01 0.2452844E-01 0.4204221E+00 -0.6151489E+00 -0.1947268E+00
34 -2.249927 0.106493 -1.018993 0.6338833E-01 0.2552167E+00 0.1759348E+00 0.2720944E+01 0.3157981E-01 0.7147070E-01 -0.7913724E-01 -0.7666539E-02
35 -2.209506 1.186557 -1.867301 0.1408625E+00 0.5686249E+00 0.1072113E+01 0.4621463E+01 0.9927423E-02 0.2042658E+00 -0.2663753E+00 -0.6210954E-01
36 -2.292674 -1.959023 -1.355646 0.1352733E+00 0.5195407E+00 0.9326113E+00 0.4728033E+01 0.4659026E-01 0.1889403E+00 -0.2479955E+00 -0.5905517E-01
37 -1.903170 -3.369466 -1.029304 0.2322674E+00 0.8484253E+00 0.2884000E+01 0.7128204E+01 0.2098195E-01 0.3933937E+00 -0.5746811E+00 -0.1812874E+00
39 -1.604076 -1.340274 -0.500115 0.4586514E-01 0.1886779E+00 0.8686390E-01 0.2146331E+01 0.5634852E-01 0.4831986E-01 -0.4947025E-01 -0.1150390E-02
41 -1.039843 0.240799 0.209638 0.1800914E+00 0.4493506E+00 0.1165600E+01 0.8807439E+01 0.2252716E-01 0.2397929E+00 -0.3672482E+00 -0.1274553E+00
42 -0.779896 1.367030 0.949524 0.1650303E+00 0.3772922E+00 0.9018365E+00 0.9068622E+01 0.7733906E-01 0.2054454E+00 -0.3165678E+00 -0.1111223E+00
43 -0.721407 -2.148059 3.240581 0.2442531E+00 0.8680180E+00 0.3157098E+01 0.7576777E+01 0.4917251E-02 0.4187021E+00 -0.6203998E+00 -0.2016976E+00
44 0.096948 -1.333179 2.172155 0.3857105E-01 0.1549679E+00 0.5455228E-01 0.1957976E+01 0.1223832E+00 0.3847062E-01 -0.3819927E-01 0.2713516E-03
45 0.096872 0.945804 -0.013300 0.1716843E+00 0.4221176E+00 0.1037135E+01 0.8657599E+01 0.3508464E-01 0.2226248E+00 -0.3397202E+00 -0.1170954E+00
46 -0.079195 0.248200 1.156065 0.1842418E+00 0.4747806E+00 0.1269744E+01 0.8658324E+01 0.2917859E-01 0.2504136E+00 -0.3821321E+00 -0.1317185E+00
47 0.823084 -2.143326 2.818503 0.1546938E+00 0.6027908E+00 0.1278797E+01 0.5096065E+01 0.4579955E-01 0.2284593E+00 -0.3062210E+00 -0.7776164E-01
48 -0.091485 2.996252 -3.101368 0.2426995E+00 0.8964075E+00 0.3196337E+01 0.7259208E+01 0.2528703E-01 0.4205349E+00 -0.6169680E+00 -0.1964331E+00
50 0.241813 1.540241 -3.233144 0.2471801E+00 0.8771657E+00 0.3238574E+01 0.7648108E+01 0.9949452E-02 0.4257217E+00 -0.6321520E+00 -0.2064303E+00
51 0.384508 1.698035 -1.573737 0.6209580E-01 0.2531556E+00 0.1703310E+00 0.2650509E+01 0.2149876E-01 0.7015057E-01 -0.7701224E-01 -0.6861666E-02
54 1.295082 -0.128809 2.163446 0.6806096E-01 0.2785021E+00 0.2125256E+00 0.2807253E+01 0.4521062E-01 0.7899309E-01 -0.8836065E-01 -0.9367564E-02
55 1.673025 1.593209 -0.512727 0.6628679E-01 0.2715574E+00 0.1995439E+00 0.2755053E+01 0.3221641E-01 0.7643269E-01 -0.8497603E-01 -0.8543337E-02
56 1.963696 -1.005647 2.808278 0.1348270E+00 0.5287957E+00 0.9563393E+00 0.4619767E+01 0.4415029E-01 0.1899206E+00 -0.2476424E+00 -0.5772172E-01
57 2.377504 0.696249 1.931830 0.1436907E+00 0.6022466E+00 0.1167131E+01 0.4510453E+01 0.9118859E-02 0.2135580E+00 -0.2765543E+00 -0.6299631E-01
58 2.298067 0.377389 3.443313 0.2468534E+00 0.8703136E+00 0.3205315E+01 0.7691351E+01 0.1374648E-01 0.4239643E+00 -0.6303501E+00 -0.2063859E+00
59 3.365475 1.377086 -0.774080 0.2472056E+00 0.8765894E+00 0.3238816E+01 0.7654454E+01 0.1345608E-01 0.4256738E+00 -0.6322003E+00 -0.2065265E+00
60 2.562557 1.667462 0.514754 0.1438380E+00 0.6011642E+00 0.1167918E+01 0.4526293E+01 0.7813008E-02 0.2135709E+00 -0.2768508E+00 -0.6327986E-01
61 3.281968 2.770135 -0.219811 0.2427649E+00 0.8890631E+00 0.3180830E+01 0.7322460E+01 0.2714284E-01 0.4194326E+00 -0.6165993E+00 -0.1971668E+00
62 3.266807 -0.338917 2.545543 0.2431042E+00 0.8973883E+00 0.3215086E+01 0.7271434E+01 0.2711467E-01 0.4214522E+00 -0.6185574E+00 -0.1971051E+00
63 -2.908566 -0.588884 -1.860175 0.1448106E+00 0.5513449E+00 0.1086062E+01 0.4991034E+01 0.5078986E-01 0.2065483E+00 -0.2752605E+00 -0.6871213E-01
64 1.064162 2.476341 -2.281392 0.1484144E+00 0.5653097E+00 0.1145771E+01 0.5071307E+01 0.5824639E-01 0.2136707E+00 -0.2860141E+00 -0.7234331E-01
65 -0.797230 2.023193 -2.174894 0.1380512E+00 0.5583037E+00 0.1029457E+01 0.4551381E+01 0.1307805E-01 0.1989278E+00 -0.2582797E+00 -0.5935190E-01
66 -0.544599 -2.597041 1.723850 0.1537712E+00 0.6598413E+00 0.1381883E+01 0.4609267E+01 0.2673682E-03 0.2366979E+00 -0.3084355E+00 -0.7173760E-01
67 -0.818951 -2.437068 -1.389628 0.2353455E+00 0.8232395E+00 0.2884079E+01 0.7509256E+01 0.5167581E-02 0.3947864E+00 -0.5837630E+00 -0.1889766E+00
68 -0.005919 -3.410747 2.900613 0.2427705E+00 0.8866022E+00 0.3168974E+01 0.7343066E+01 0.1674782E-01 0.4190328E+00 -0.6164151E+00 -0.1973823E+00
69 2.284519 2.374894 -1.274419 0.1390445E+00 0.5348786E+00 0.1003222E+01 0.4807815E+01 0.5660788E-01 0.1962963E+00 -0.2588730E+00 -0.6257668E-01
70 -1.243205 -2.594576 0.082656 0.1316977E+00 0.5694203E+00 0.9885377E+00 0.4125506E+01 0.5723523E-02 0.1927845E+00 -0.2432139E+00 -0.5042944E-01
71 -1.453413 2.533653 0.870160 0.3290122E+00 -0.1749687E+01 0.6232507E+01 -0.6175507E+01 0.1578386E-01 0.1586024E+00 -0.7546266E+00 -0.5960242E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
33 -2.081237 -1.125136 -0.900830 0.3288108E-01 0.1368550E+00 0.2240233E-01 0.1699271E+01 -0.2429939E+01 0.3249891E-01 -0.3078407E-01 0.1714846E-02
38 -0.713214 -1.131975 0.847955 0.9191109E-02 0.3856369E-01 0.1126363E-02 0.7206335E+00 -0.1391540E+01 0.7585210E-02 -0.5529498E-02 0.2055712E-02
40 -0.967140 1.219385 -0.724583 0.1736807E-01 0.6196417E-01 0.4534611E-02 0.1295363E+01 -0.2816291E+01 0.1367178E-01 -0.1185253E-01 0.1819259E-02
49 1.089114 0.933809 0.911719 0.1431582E-01 0.5635541E-01 0.3020078E-02 0.1032059E+01 -0.1711783E+01 0.1181599E-01 -0.9543127E-02 0.2272863E-02
52 0.635595 -1.265513 2.348230 0.3156189E-01 0.1270656E+00 0.1966706E-01 0.1709451E+01 -0.2489251E+01 0.3022813E-01 -0.2868984E-01 0.1538281E-02
53 1.183557 1.961564 -1.378647 0.3817192E-01 0.1679735E+00 0.4197537E-01 0.1775330E+01 -0.1675217E+02 0.4042093E-01 -0.3884849E-01 0.1572441E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 47 1 2 1.908438 1.909018 25
2 44 1 13 2.466217 2.468121 29
3 43 1 24 1.737640 1.737711 26
4 66 1 26 1.894083 1.894217 23
5 68 1 28 1.739022 1.739055 22
6 56 2 11 1.962299 1.963190 25
7 50 3 4 1.732795 1.732883 23
8 51 3 15 2.274766 2.276632 27
9 64 3 21 1.928821 1.929437 23
10 48 3 22 1.739275 1.739285 23
11 65 3 23 1.947827 1.948142 23
12 32 5 9 1.740106 1.740115 21
13 59 6 7 1.732767 1.732838 22
14 55 6 15 2.243617 2.245565 27
15 60 6 20 1.925933 1.926221 23
16 69 6 21 1.953988 1.954732 23
17 61 6 27 1.739382 1.739391 21
18 36 8 10 1.939650 1.940464 25
19 67 8 12 1.725141 1.725222 23
20 39 8 14 2.378119 2.380432 27
21 37 8 18 1.729138 1.729172 23
22 70 8 26 1.930110 1.930322 23
23 63 9 10 1.938416 1.939122 23
24 34 9 14 2.269181 2.271284 27
25 31 9 19 1.733865 1.733973 24
26 35 9 23 1.939441 1.939914 26
27 54 11 13 2.232281 2.234381 26
28 57 11 20 1.925683 1.926145 26
29 58 11 25 1.733547 1.733632 23
30 62 11 29 1.738696 1.738708 21
31 46 13 17 1.702523 1.702590 24
32 41 14 17 1.714408 1.714476 24
33 45 15 17 1.733877 1.733920 24
34 42 16 17 1.757170 1.757785 24
35 71 16 30 0.985799 0.986237 19

Timing

Factor
Cpu 50176.61
System 251.37
Elapsed 50716.47


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