Title: /PMoW P00Mo00W06O21-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115218
Program: ADF 2019
Author: Buils, Jordi
Formula: HO21W6
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 0.34
System 0.03
Elapsed 0.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.35
System 0.03
Elapsed 1.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.44
System 0.03
Elapsed 0.52

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -193.0534 eV
Kinetic Energy 227.5029 eV
Coulomb (Steric+OrbInt) Energy -29.6773 eV
XC Energy -221.6751 eV
Solvation -34.7929 eV
Total Bonding Energy -251.6959 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000033945
Orthogonalized Fragments: 0.00024827234704
SCF: 0.00021763792389

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
1.54873148 -0.75485510 -2.36957824 2.92972293

Quadrupole moment

XX YY ZZ XY XZ YZ
15.88335638 -17.41276312 -4.89979831 -95.04684051 4.43888581 79.16348412

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.112732 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.670 38.818 119.894 206.382
Internal Energy (kcal.mol-1): 0.889 0.889 67.110 68.888
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 106.631 112.593
G (kJ.mol-1 // kcal.mol-1) -24251.7 // -5796.3

QTAIM

Geometry in the CP search

Atom x y z
O 3.565770 -1.597750 0.215616
O -1.720921 0.129963 -1.267253
O 0.542694 3.555048 2.751544
O -1.084833 -3.627757 2.470577
O 1.358387 -2.965645 -0.797247
O -3.163366 0.861365 0.995999
O 1.902415 3.192461 0.280208
O 0.051007 5.293297 0.526120
O -1.378566 -3.659516 -0.363966
O 1.404867 -2.457219 1.805809
O 1.522105 -0.194677 -1.286637
O -3.463576 -1.958086 -0.777302
O 3.696363 1.568001 -0.928054
O 1.607498 2.371280 -2.531851
O -1.715066 3.164431 1.081945
O 0.701575 -5.135793 0.942135
O -1.412232 -2.192891 -2.772362
O -3.120582 2.561629 -1.308366
O -0.378164 -1.506386 0.344788
O 1.880999 0.366895 1.240438
O -0.111677 1.959418 -0.217240
W 0.160552 3.605279 1.030003
W -0.064996 -3.540259 1.031968
W -1.733124 -1.819386 -1.082157
W 1.937262 1.657250 -0.963979
W 1.859374 -1.210878 0.381917
W -2.120507 1.653144 -0.180186
H 2.129742 -3.565017 -0.762369

Total CPs

Type CP Number
3,-3 28
3,-1 35
3,+1 9
3,+3 1

CP type: (3,-3) Atom

CP # x y z rho
1 3.565770 -1.597750 0.215616 0.3192480E+03
2 -1.720921 0.129963 -1.267253 0.3188546E+03
3 0.542694 3.555048 2.751544 0.3192143E+03
4 -1.084833 -3.627757 2.470577 0.3192060E+03
5 1.358387 -2.965645 -0.797247 0.3187779E+03
6 -3.163366 0.861365 0.995999 0.3192514E+03
7 1.902415 3.192461 0.280208 0.3189331E+03
8 0.051007 5.293297 0.526120 0.3192153E+03
9 -1.378566 -3.659516 -0.363966 0.3189460E+03
10 1.404867 -2.457219 1.805809 0.3189675E+03
11 1.522105 -0.194677 -1.286637 0.3189861E+03
12 -3.463576 -1.958086 -0.777302 0.3192350E+03
13 3.696363 1.568001 -0.928054 0.3192371E+03
14 1.607498 2.371280 -2.531851 0.3192415E+03
15 -1.715066 3.164431 1.081945 0.3189479E+03
16 0.701575 -5.135793 0.942135 0.3191987E+03
17 -1.412232 -2.192891 -2.772362 0.3192298E+03
18 -3.120582 2.561629 -1.308366 0.3192348E+03
19 -0.378164 -1.506386 0.344788 0.3189142E+03
20 1.880999 0.366895 1.240438 0.3192067E+03
21 -0.111677 1.959418 -0.217240 0.3188391E+03
22 0.160552 3.605279 1.030003 0.4361416E+07
23 -0.064996 -3.540259 1.031968 0.4361415E+07
24 -1.733124 -1.819386 -1.082157 0.4361416E+07
25 1.937262 1.657250 -0.963979 0.4361416E+07
26 1.859374 -1.210878 0.381917 0.4361415E+07
27 -2.120507 1.653144 -0.180186 0.4361416E+07
28 2.129742 -3.565017 -0.762369 0.4790626E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
29 -2.682394 1.225611 0.458247 0.2301846E+00 0.8481216E+00 0.2861063E+01 0.7024501E+01 0.2700012E-01 0.3895882E+00 -0.5671460E+00 -0.1775578E+00
30 -1.535096 -2.783710 -0.692642 0.1234235E+00 0.4715234E+00 0.7613571E+00 0.4471360E+01 0.6207085E-01 0.1664352E+00 -0.2149895E+00 -0.4855434E-01
32 -1.557991 -2.021712 -1.995651 0.2299660E+00 0.8388463E+00 0.2823234E+01 0.7090934E+01 0.2550334E-01 0.3876495E+00 -0.5655875E+00 -0.1779380E+00
33 -0.760717 -3.590720 0.285499 0.1537166E+00 0.5665457E+00 0.1208548E+01 0.5365118E+01 0.7104197E-01 0.2210736E+00 -0.3005109E+00 -0.7943721E-01
34 0.682112 -3.244361 0.099039 0.5183792E-01 0.1859804E+00 0.9428852E-01 0.2670292E+01 0.7736283E-01 0.5168930E-01 -0.5688351E-01 -0.5194211E-02
35 -0.614904 -3.586828 1.808292 0.2261547E+00 0.8541200E+00 0.2797002E+01 0.6772834E+01 0.1316148E-01 0.3833872E+00 -0.5532444E+00 -0.1698572E+00
36 -0.224693 -2.481070 0.665799 0.8664817E-01 0.3139718E+00 0.3165782E+00 0.3723815E+01 0.4423428E-01 0.1010442E+00 -0.1235954E+00 -0.2255123E-01
38 -0.104249 -0.166376 -1.165783 0.5497061E-02 0.2134366E-01 0.6142154E-03 0.5527922E+00 0.8202004E+01 0.4048885E-02 -0.2761855E-02 0.1287029E-02
40 0.015976 2.743187 0.376756 0.1059347E+00 0.3795941E+00 0.5005881E+00 0.4305503E+01 0.1024610E+00 0.1313633E+00 -0.1678281E+00 -0.3646481E-01
43 0.367158 3.576691 1.960578 0.2276326E+00 0.8280706E+00 0.2752218E+01 0.7062145E+01 0.2077463E-01 0.3816765E+00 -0.5563354E+00 -0.1746589E+00
44 0.101004 4.517330 0.756477 0.2271454E+00 0.8264099E+00 0.2744038E+01 0.7051112E+01 0.2027577E-01 0.3805312E+00 -0.5544599E+00 -0.1739287E+00
46 1.678654 -0.671019 -0.499528 0.1311484E+00 0.4978052E+00 0.8701010E+00 0.4686251E+01 0.5109730E-01 0.1801692E+00 -0.2358871E+00 -0.5571790E-01
47 1.868259 -0.361178 0.840784 0.2103310E+00 0.8140887E+00 0.2446814E+01 0.6296709E+01 0.2395200E-01 0.3492681E+00 -0.4950140E+00 -0.1457459E+00
49 1.605499 -1.875986 1.130175 0.1450577E+00 0.5394682E+00 0.1061926E+01 0.5115430E+01 0.5134376E-01 0.2048952E+00 -0.2749233E+00 -0.7002815E-01
50 1.902408 2.464388 -0.299276 0.1331643E+00 0.4999564E+00 0.8909241E+00 0.4786237E+01 0.6477933E-01 0.1830306E+00 -0.2410722E+00 -0.5804154E-01
51 0.862711 1.802658 -0.577406 0.7500769E-01 0.3010592E+00 0.2602644E+00 0.3053544E+01 0.2233437E-01 0.8848060E-01 -0.1016964E+00 -0.1321580E-01
52 -2.668751 -1.894996 -0.915578 0.2290461E+00 0.8310813E+00 0.2790326E+01 0.7109533E+01 0.2347516E-01 0.3847052E+00 -0.5616401E+00 -0.1769349E+00
54 0.694513 -1.369421 0.343925 0.6738661E-01 0.2553894E+00 0.1867032E+00 0.3010923E+01 0.2624510E-01 0.7460481E-01 -0.8536227E-01 -0.1075746E-01
56 0.711138 -2.958250 1.430904 0.1315763E+00 0.4872621E+00 0.8515811E+00 0.4813710E+01 0.3445549E-01 0.1789411E+00 -0.2360667E+00 -0.5712559E-01
57 1.759315 2.043653 -1.811630 0.2333885E+00 0.8532573E+00 0.2924109E+01 0.7144944E+01 0.1364795E-01 0.3962293E+00 -0.5791444E+00 -0.1829150E+00
58 2.780232 -1.422876 0.290513 0.2312658E+00 0.8717162E+00 0.2937667E+01 0.6887954E+01 0.1623224E-01 0.3954669E+00 -0.5730048E+00 -0.1775379E+00
59 -2.661634 2.145003 -0.789942 0.2303082E+00 0.8271178E+00 0.2797398E+01 0.7209329E+01 0.1843275E-01 0.3863098E+00 -0.5658402E+00 -0.1795304E+00
60 -1.725650 -0.783424 -1.163097 0.1338153E+00 0.5548192E+00 0.9932418E+00 0.4348152E+01 0.1839146E-01 0.1929881E+00 -0.2472715E+00 -0.5428333E-01
61 -0.833981 3.359811 1.045533 0.1512161E+00 0.5593975E+00 0.1166222E+01 0.5287165E+01 0.8168097E-01 0.2164674E+00 -0.2930853E+00 -0.7661799E-01
63 1.951340 -3.424581 -0.768171 0.3401644E+00 -0.1659860E+01 0.6240663E+01 -0.6881604E+01 0.2961284E-02 0.1992942E+00 -0.8135534E+00 -0.6142593E+00
64 -1.007231 -1.654997 -0.336336 0.1302466E+00 0.4763889E+00 0.8115706E+00 0.4840931E+01 0.6633706E-01 0.1754884E+00 -0.2318796E+00 -0.5639117E-01
65 0.351174 -4.399145 0.979952 0.2222585E+00 0.8478604E+00 0.2714764E+01 0.6628055E+01 0.2654798E-01 0.3754628E+00 -0.5389605E+00 -0.1634977E+00
66 1.610162 -2.130575 -0.232868 0.8565017E-01 0.3158872E+00 0.3239068E+00 0.3630458E+01 0.6989704E-01 0.1004319E+00 -0.1218919E+00 -0.2146004E-01
67 1.715567 0.669401 -1.117357 0.1512431E+00 0.5716900E+00 0.1175874E+01 0.5175019E+01 0.4499262E-01 0.2185528E+00 -0.2941830E+00 -0.7563026E-01
68 1.912573 0.944616 0.144582 0.3421518E-01 0.1212185E+00 0.3262211E-01 0.2049946E+01 0.3296712E+00 0.3055689E-01 -0.3080915E-01 -0.2522661E-03
69 2.886845 1.610459 -0.940977 0.2284936E+00 0.8707645E+00 0.2885764E+01 0.6758276E+01 0.1665208E-01 0.3903302E+00 -0.5629692E+00 -0.1726391E+00
70 -1.060669 1.808884 -0.201827 0.1156327E+00 0.4413411E+00 0.6503984E+00 0.4285223E+01 0.1001216E+00 0.1523587E+00 -0.1943822E+00 -0.4202345E-01
71 -1.903189 0.834026 -0.745620 0.1506060E+00 0.6190269E+00 0.1269385E+01 0.4745778E+01 0.1091112E-01 0.2255780E+00 -0.2963993E+00 -0.7082128E-01
72 -1.888611 2.448948 0.482150 0.1228298E+00 0.4656867E+00 0.7490592E+00 0.4491166E+01 0.7288737E-01 0.1647593E+00 -0.2130969E+00 -0.4833762E-01
73 1.076989 3.371373 0.621257 0.1457157E+00 0.5438964E+00 0.1086032E+01 0.5112197E+01 0.6833633E-01 0.2065038E+00 -0.2770335E+00 -0.7052970E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
31 -0.815661 -2.625989 0.049460 0.4212028E-01 0.1571065E+00 0.3236996E-01 0.2236512E+01 -0.2915864E+01 0.4082485E-01 -0.4237308E-01 -0.1548230E-02
37 -0.105791 -0.202343 -1.143369 0.5496708E-02 0.2143703E-01 0.5845307E-03 0.5503256E+00 -0.9529328E+01 0.4064394E-02 -0.2769531E-02 0.1294863E-02
39 -0.945621 2.536325 0.400046 0.4535825E-01 0.1867421E+00 0.4750580E-01 0.2128783E+01 -0.3984298E+01 0.4768757E-01 -0.4868963E-01 -0.1002053E-02
41 0.984944 2.441543 -0.098164 0.4029590E-01 0.1649415E+00 0.3457453E-01 0.1978721E+01 -0.2813048E+01 0.4108914E-01 -0.4094290E-01 0.1462385E-03
42 -0.069756 0.346543 -1.052690 0.5042476E-02 0.2060403E-01 0.3801527E-03 0.4959075E+00 -0.1595467E+01 0.3859743E-02 -0.2568477E-02 0.1291266E-02
45 0.621546 -2.007344 0.890071 0.3760458E-01 0.1412976E+00 0.2379684E-01 0.2058478E+01 -0.2623247E+01 0.3566869E-01 -0.3601298E-01 -0.3442836E-03
48 1.845795 0.556209 -0.074401 0.3092529E-01 0.1041086E+00 0.1173088E-01 0.2016738E+01 -0.1929260E+01 0.2609977E-01 -0.2617237E-01 -0.7260697E-04
53 0.574630 -2.384548 0.044434 0.2979896E-01 0.1112336E+00 0.1355850E-01 0.1774377E+01 -0.2521615E+01 0.2676269E-01 -0.2571699E-01 0.1045702E-02
62 1.109211 -2.731276 0.490829 0.3253641E-01 0.1040138E+00 0.1125677E-01 0.2196874E+01 -0.1890236E+01 0.2685667E-01 -0.2770990E-01 -0.8532313E-03

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 0.767490 -2.384754 0.344051 0.2870577E-01 0.9324682E-01 0.3597340E-02 0.1988816E+01 -0.3483533E+00 0.2326825E-01 -0.2322480E-01 0.4345426E-04

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 58 1 10 1.757586 1.757614 21
2 43 2 5 1.764160 1.764165 23
3 73 2 13 1.940798 1.941398 25
4 44 2 14 1.765022 1.765027 23
5 61 2 21 1.927431 1.927812 23
6 40 2 27 2.082926 2.082941 25
7 60 3 6 1.958155 1.958569 23
8 71 3 12 1.913495 1.913877 23
9 38 3 17 3.259292 3.282194 35
10 35 4 7 1.765593 1.765606 23
11 34 4 9 2.387934 2.388487 27
12 33 4 15 1.920499 1.920772 23
13 56 4 16 1.983004 1.983338 23
14 65 4 22 1.772408 1.772464 22
15 36 4 25 2.169546 2.169788 25
16 30 6 15 2.006886 2.006927 23
17 52 6 18 1.762566 1.762578 21
18 32 6 23 1.760474 1.760495 22
19 64 6 25 1.992500 1.992871 23
20 50 8 13 1.976383 1.976882 25
21 67 8 17 1.925122 1.925637 24
22 69 8 19 1.761730 1.761767 23
23 57 8 20 1.754083 1.754112 22
24 68 8 26 2.554923 2.558164 29
25 51 8 27 2.201607 2.202081 25
26 66 9 10 2.172699 2.173088 25
27 63 9 28 0.977473 0.977558 16
28 49 10 16 1.946128 1.946455 23
29 46 10 17 1.982545 1.982659 23
30 54 10 25 2.257273 2.257902 27
31 47 10 26 1.796356 1.796414 23
32 29 11 12 1.760080 1.760101 21
33 72 12 21 2.010310 2.010792 25
34 59 12 24 1.760195 1.760222 22
35 70 12 27 2.032382 2.032493 24

Timing

Factor
Cpu 17309.28
System 500.57
Elapsed 18411.85


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