GENERAL INFO

Title: /PW P02W05O23-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115497
Program: ADF 2019
Author: Buils, Jordi
Formula: H2O23P2W5
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: -4
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 0.33
System 0.02
Elapsed 0.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.54
System 0.02
Elapsed 0.60

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.43
System 0.01
Elapsed 0.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.19
System 0.03
Elapsed 1.27

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -228.8623 eV
Kinetic Energy 229.2604 eV
Coulomb (Steric+OrbInt) Energy 2.1909 eV
XC Energy -246.2025 eV
Solvation -23.7186 eV
Total Bonding Energy -267.3321 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000035188
Orthogonalized Fragments: 0.00036647038180
SCF: 0.00022515932627

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
-3.26709482 -0.22358616 -3.08554975 4.49939069

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.52012537 26.37608457 -21.34035390 -3.79037673 -13.51082919 25.31050211

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.797869 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.480 38.430 130.749 216.658
Internal Energy (kcal.mol-1): 0.889 0.889 85.313 87.091
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 122.060 128.021
G (kJ.mol-1 // kcal.mol-1) -25697 // -6141.7

QTAIM

Geometry in the CP search

Atom x y z
W -0.032896 1.119697 -2.495654
W 2.296789 -1.060138 -1.306019
W 1.571406 -1.169278 2.282911
W -1.564464 0.149256 2.463338
W -2.527502 1.749888 -0.331845
O 1.193477 -0.286671 -2.783729
O 2.428212 -1.434398 0.578745
O 0.083596 -0.282471 3.279679
O -2.872671 0.454425 1.045926
O -1.156396 2.384240 -1.520361
O 1.046099 -2.817056 2.597136
O 2.915774 -1.013044 3.387631
O 3.640793 0.060814 -1.469449
O 2.952444 -2.501742 -2.044087
O 1.135011 2.545413 -3.048749
O -0.974495 0.947545 -3.945623
O -3.005786 3.250632 0.426394
O -3.851603 1.410858 -1.421806
O -2.139216 1.290996 3.640430
O -2.523750 -1.412159 3.050949
O -0.631339 1.601953 1.218086
O 1.780749 0.930823 1.769258
O 1.090539 1.004106 -0.634596
O 1.290721 3.221291 0.695394
O -1.281299 -0.129403 -1.307814
O -2.114130 -2.449892 -0.590010
O -0.567453 -1.100910 0.994477
O 0.381537 -2.070195 -1.108101
P 0.931569 1.759761 0.762500
P -0.938598 -1.511602 -0.502644
H -3.176418 -1.240338 3.758985
H 0.885701 2.966398 -3.895662

Total CPs

Type CP Number
3,-3 32
3,+1 12
3,-1 41
3,+3 2

CP type: (3,-3) Atom

CP # x y z rho
1 -0.032896 1.119697 -2.495654 0.4361414E+07
2 2.296789 -1.060138 -1.306019 0.4361415E+07
3 1.571406 -1.169278 2.282911 0.4361415E+07
4 -1.564464 0.149256 2.463338 0.4361414E+07
5 -2.527502 1.749888 -0.331845 0.4361416E+07
6 1.193477 -0.286671 -2.783729 0.3189767E+03
7 2.428212 -1.434398 0.578745 0.3187982E+03
8 0.083596 -0.282471 3.279679 0.3189750E+03
9 -2.872671 0.454425 1.045926 0.3189307E+03
10 -1.156396 2.384240 -1.520361 0.3189304E+03
11 1.046099 -2.817056 2.597136 0.3192632E+03
12 2.915774 -1.013044 3.387631 0.3192768E+03
13 3.640793 0.060814 -1.469449 0.3192633E+03
14 2.952444 -2.501742 -2.044087 0.3192765E+03
15 1.135011 2.545413 -3.048749 0.3187377E+03
16 -0.974495 0.947545 -3.945623 0.3193553E+03
17 -3.005786 3.250632 0.426394 0.3192755E+03
18 -3.851603 1.410858 -1.421806 0.3192751E+03
19 -2.139216 1.290996 3.640430 0.3193547E+03
20 -2.523750 -1.412159 3.050949 0.3187405E+03
21 -0.631339 1.601953 1.218086 0.3187416E+03
22 1.780749 0.930823 1.769258 0.3187974E+03
23 1.090539 1.004106 -0.634596 0.3187240E+03
24 1.290721 3.221291 0.695394 0.3189301E+03
25 -1.281299 -0.129403 -1.307814 0.3187421E+03
26 -2.114130 -2.449892 -0.590010 0.3189302E+03
27 -0.567453 -1.100910 0.994477 0.3187251E+03
28 0.381537 -2.070195 -1.108101 0.3187979E+03
29 0.931569 1.759761 0.762500 0.2439601E+04
30 -0.938598 -1.511602 -0.502644 0.2439596E+04
31 -3.176418 -1.240338 3.758985 0.4629192E+00
32 0.885701 2.966398 -3.895662 0.4629155E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
33 -1.733909 -0.188890 0.239399 0.1120285E-01 0.4816408E-01 0.1739418E-02 0.8024860E+00 -0.1356037E+01 0.9637804E-02 -0.7234589E-02 0.2403215E-02
37 0.130834 -0.825536 2.021174 0.2804133E-01 0.1099355E+00 0.1344555E-01 0.1622331E+01 -0.2074901E+01 0.2575391E-01 -0.2402394E-01 0.1729966E-02
39 0.284922 0.638863 2.055209 0.1281349E-01 0.5828371E-01 0.2256398E-02 0.8295551E+00 -0.1264162E+01 0.1172852E-01 -0.8886104E-02 0.2842411E-02
40 -0.353055 1.780630 -0.361188 0.1126395E-01 0.4841401E-01 0.1765963E-02 0.8056128E+00 -0.1360116E+01 0.9694124E-02 -0.7284746E-02 0.2409378E-02
42 1.723764 -0.008903 0.415071 0.9730840E-02 0.4214316E-01 0.1245024E-02 0.7252203E+00 -0.1313690E+01 0.8297321E-02 -0.6058852E-02 0.2238468E-02
43 0.182797 -0.105060 -0.005022 0.8613068E-02 0.3426731E-01 0.1366502E-02 0.7277734E+00 -0.4013540E+01 0.6750338E-02 -0.4933846E-02 0.1816491E-02
50 0.140341 -0.663826 -1.715148 0.1278338E-01 0.5810497E-01 0.2240702E-02 0.8288501E+00 -0.1263409E+01 0.1169084E-01 -0.8855440E-02 0.2835401E-02
55 0.232103 0.082016 0.351677 0.8604785E-02 0.3427776E-01 0.1354301E-02 0.7263860E+00 -0.3654939E+01 0.6750413E-02 -0.4931386E-02 0.1819026E-02
59 -1.458139 1.115719 -1.182189 0.3060842E-01 0.1185198E+00 0.1660947E-01 0.1741368E+01 -0.2303395E+01 0.2835274E-01 -0.2707553E-01 0.1277209E-02
61 0.847848 -1.394392 0.326102 0.9635971E-02 0.4162417E-01 0.1217141E-02 0.7223706E+00 -0.1315538E+01 0.8190199E-02 -0.5974354E-02 0.2215845E-02
64 1.368190 0.110088 -1.489763 0.2842655E-01 0.1119521E+00 0.1402787E-01 0.1629751E+01 -0.2096723E+01 0.2626093E-01 -0.2453385E-01 0.1727088E-02
68 -1.773769 1.206213 0.853991 0.3072614E-01 0.1191484E+00 0.1681734E-01 0.1743298E+01 -0.2313031E+01 0.2851269E-01 -0.2723829E-01 0.1274400E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
34 -1.064065 -0.503882 1.674729 0.8040606E-01 0.3349600E+00 0.3184782E+00 0.3081543E+01 0.4249071E-01 0.9883474E-01 -0.1139295E+00 -0.1509473E-01
35 0.776677 -0.699602 2.793298 0.1246691E+00 0.4746826E+00 0.7907481E+00 0.4516561E+01 0.2026466E-01 0.1684443E+00 -0.2182179E+00 -0.4977365E-01
36 -1.064385 -0.951204 -0.823580 0.1697640E+00 0.4293681E+00 0.1121422E+01 0.8353328E+01 0.2850732E-01 0.2210052E+00 -0.3346684E+00 -0.1136632E+00
38 -0.677194 -0.087596 2.879040 0.1626865E+00 0.6588570E+00 0.1468096E+01 0.5070778E+01 0.9188224E-01 0.2490144E+00 -0.3333146E+00 -0.8430015E-01
41 0.304352 1.683171 0.945326 0.1698784E+00 0.4305718E+00 0.1125454E+01 0.8339327E+01 0.2859494E-01 0.2213736E+00 -0.3351043E+00 -0.1137307E+00
44 1.267284 1.414152 1.169509 0.2021454E+00 0.7249127E+00 0.2302908E+01 0.6618618E+01 0.3244992E-01 0.3207321E+00 -0.4602361E+00 -0.1395039E+00
45 1.076336 2.356869 0.733929 0.2259471E+00 0.9874207E+00 0.3393622E+01 0.5849547E+01 0.4588077E-02 0.4052353E+00 -0.5636154E+00 -0.1583801E+00
46 0.939087 2.868997 -3.704681 0.3359966E+00 -0.1754640E+01 0.6376460E+01 -0.6377493E+01 0.1399232E-02 0.1738185E+00 -0.7862971E+00 -0.6124786E+00
47 2.013362 -1.299746 1.368096 0.1447919E+00 0.5929361E+00 0.1164045E+01 0.4639937E+01 0.2639111E-01 0.2134555E+00 -0.2786769E+00 -0.6522143E-01
48 2.298087 -1.084846 2.880552 0.2379518E+00 0.8656374E+00 0.3032877E+01 0.7273756E+01 0.1729228E-01 0.4066243E+00 -0.5968394E+00 -0.1902150E+00
49 2.349956 -1.250017 -0.300727 0.1446797E+00 0.5925833E+00 0.1162433E+01 0.4636707E+01 0.2628390E-01 0.2132487E+00 -0.2783515E+00 -0.6510285E-01
51 1.705497 -0.641714 -2.073636 0.1242135E+00 0.4731978E+00 0.7849291E+00 0.4503173E+01 0.2015994E-01 0.1676535E+00 -0.2170075E+00 -0.4935400E-01
52 1.668147 -0.002900 -0.933378 0.3823515E-01 0.1464489E+00 0.5086928E-01 0.2041887E+01 0.1692440E-01 0.3686782E-01 -0.3712342E-01 -0.2555943E-03
53 -3.243459 1.566404 -0.921206 0.2369694E+00 0.8736944E+00 0.3037939E+01 0.7157160E+01 0.1379373E-01 0.4061645E+00 -0.5939054E+00 -0.1877409E+00
54 -2.088848 -0.663805 2.788441 0.1516307E+00 0.5739150E+00 0.1214087E+01 0.5176994E+01 0.1265554E+00 0.2194506E+00 -0.2954225E+00 -0.7597186E-01
56 -0.658216 0.448941 -1.861855 0.9018868E-01 0.3495724E+00 0.3819500E+00 0.3575440E+01 0.3300274E-01 0.1103402E+00 -0.1332873E+00 -0.2294709E-01
57 0.238203 -0.037731 0.168936 0.8635258E-02 0.3385049E-01 0.1510829E-02 0.7399012E+00 0.4957361E+01 0.6685333E-02 -0.4908043E-02 0.1777290E-02
58 -1.047346 0.890025 1.809890 0.9009516E-01 0.3491520E+00 0.3810585E+00 0.3573559E+01 0.3290677E-01 0.1101802E+00 -0.1330723E+00 -0.2289214E-01
62 0.479109 -1.128786 1.593801 0.3702517E-01 0.1410507E+00 0.4674228E-01 0.2009400E+01 0.2320711E-01 0.3531791E-01 -0.3537316E-01 -0.5524729E-04
65 1.651377 -0.070169 1.987967 0.8010718E-01 0.3277761E+00 0.3084752E+00 0.3129596E+01 0.2850559E-02 0.9737130E-01 -0.1127986E+00 -0.1542727E-01
66 -1.531397 1.667880 0.448479 0.4188985E-01 0.1580345E+00 0.6212814E-01 0.2203142E+01 0.5762573E-01 0.4084628E-01 -0.4218392E-01 -0.1337645E-02
67 1.276407 -1.558085 -1.185094 0.7969399E-01 0.3258407E+00 0.3046360E+00 0.3121168E+01 0.3230922E-02 0.9668192E-01 -0.1119037E+00 -0.1522176E-01
69 2.651231 -1.839416 -1.705427 0.2378120E+00 0.8666180E+00 0.3032875E+01 0.7258414E+01 0.1766523E-01 0.4065310E+00 -0.5964075E+00 -0.1898765E+00
70 -0.542575 1.024781 -3.277944 0.2429411E+00 0.9525367E+00 0.3369927E+01 0.6842790E+01 0.7058774E-02 0.4303398E+00 -0.6225454E+00 -0.1922056E+00
71 -1.419898 -1.893007 -0.537768 0.2258948E+00 0.9867679E+00 0.3390539E+01 0.5851157E+01 0.4381952E-02 0.4050336E+00 -0.5633752E+00 -0.1583416E+00
72 -1.877545 0.770259 -0.811506 0.4155739E-01 0.1565281E+00 0.6083591E-01 0.2195000E+01 0.5959147E-01 0.4040382E-01 -0.4167561E-01 -0.1271793E-02
73 -1.873375 0.767518 3.098319 0.2427530E+00 0.9537701E+00 0.3369915E+01 0.6825123E+01 0.7247872E-02 0.4301949E+00 -0.6219474E+00 -0.1917524E+00
74 -0.793067 -1.335268 0.099467 0.1846524E+00 0.5646725E+00 0.1621959E+01 0.7307041E+01 0.3255503E-01 0.2660323E+00 -0.3908965E+00 -0.1248642E+00
75 -0.398515 -1.726219 -0.747596 0.2022314E+00 0.7254496E+00 0.2305603E+01 0.6618407E+01 0.3236742E-01 0.3209633E+00 -0.4605642E+00 -0.1396009E+00
76 -2.693461 1.060769 0.405224 0.1503069E+00 0.5798935E+00 0.1195939E+01 0.5049286E+01 0.4631431E-01 0.2186509E+00 -0.2923285E+00 -0.7367755E-01
77 0.625352 0.368354 -2.627419 0.1631712E+00 0.6606084E+00 0.1477321E+01 0.5082472E+01 0.9213919E-01 0.2499982E+00 -0.3348443E+00 -0.8484613E-01
78 0.540670 1.080981 -1.508699 0.7939319E-01 0.3297689E+00 0.3082885E+00 0.3064612E+01 0.4174867E-01 0.9707040E-01 -0.1116986E+00 -0.1462817E-01
79 -2.243633 0.321560 1.699541 0.1398098E+00 0.5485250E+00 0.1033337E+01 0.4731291E+01 0.4544922E-01 0.1995555E+00 -0.2619797E+00 -0.6242422E-01
80 0.984371 1.454206 0.197974 0.1846320E+00 0.5642364E+00 0.1620754E+01 0.7311340E+01 0.3331548E-01 0.2659279E+00 -0.3907967E+00 -0.1248688E+00
81 -2.785994 2.561446 0.078179 0.2370238E+00 0.8734665E+00 0.3038415E+01 0.7161765E+01 0.1377603E-01 0.4062262E+00 -0.5940857E+00 -0.1878596E+00
82 -1.790412 2.070883 -0.963661 0.1503540E+00 0.5802540E+00 0.1197152E+01 0.5048782E+01 0.4611135E-01 0.2187747E+00 -0.2924858E+00 -0.7371117E-01
83 -0.635464 1.774891 -1.964858 0.1399100E+00 0.5487928E+00 0.1034873E+01 0.4734630E+01 0.4536715E-01 0.1997292E+00 -0.2622603E+00 -0.6253105E-01
84 -3.028091 -1.275501 3.599019 0.3359818E+00 -0.1754036E+01 0.6373260E+01 -0.6379223E+01 0.1400596E-02 0.1738850E+00 -0.7862790E+00 -0.6123939E+00
85 0.569617 1.882084 -2.807609 0.1516859E+00 0.5744720E+00 0.1215814E+01 0.5175110E+01 0.1247961E+00 0.2196185E+00 -0.2956189E+00 -0.7600048E-01
86 1.284342 -2.057410 2.451209 0.2308362E+00 0.8907660E+00 0.2967818E+01 0.6719793E+01 0.2161195E-01 0.3978678E+00 -0.5730441E+00 -0.1751763E+00
87 3.019450 -0.452329 -1.394087 0.2308853E+00 0.8908376E+00 0.2968901E+01 0.6721637E+01 0.2162832E-01 0.3979682E+00 -0.5732270E+00 -0.1752588E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
60 -0.361432 0.353251 0.064835 0.7164934E-02 0.3204224E-01 0.4286448E-03 0.5726781E+00 -0.6225377E+00 0.6104952E-02 -0.4199344E-02 0.1905608E-02
63 0.892190 -0.452492 0.300088 0.6346283E-02 0.2368531E-01 0.2741352E-03 0.6328972E+00 -0.8484227E+00 0.4572150E-02 -0.3222973E-02 0.1349177E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 77 1 2 1.888081 1.888804 25
2 83 1 10 1.952567 1.953203 23
3 85 1 15 1.924210 1.925190 23
4 70 1 16 1.737428 1.737450 21
5 78 1 23 2.176925 2.178340 25
6 56 1 26 2.128315 2.130099 25
7 51 2 3 1.999793 2.000281 26
8 49 3 4 1.926053 1.926539 23
9 87 3 13 1.757723 1.757759 21
10 69 3 14 1.747241 1.747270 23
11 52 3 23 2.483334 2.484633 29
12 67 3 30 2.174299 2.176335 25
13 47 4 5 1.925770 1.926254 23
14 35 5 6 1.998387 1.998864 23
15 86 5 11 1.757799 1.757837 21
16 48 5 12 1.747038 1.747071 23
17 65 5 22 2.172116 2.174137 25
18 62 5 29 2.497890 2.499153 29
19 38 6 7 1.889153 1.889854 23
20 79 7 8 1.952842 1.953481 23
21 73 7 19 1.737658 1.737678 21
22 54 7 20 1.924456 1.925434 24
23 58 7 21 2.128780 2.130574 26
24 34 7 29 2.171290 2.172697 25
25 76 8 9 1.922399 1.922839 23
26 82 9 10 1.922213 1.922653 23
27 81 9 17 1.748118 1.748139 21
28 53 9 18 1.748198 1.748217 21
29 66 9 21 2.453488 2.454580 27
30 72 9 26 2.457087 2.458176 27
31 46 15 32 0.978083 0.978283 17
32 84 20 31 0.978169 0.978373 20
33 41 21 25 1.635587 1.635908 20
34 44 22 25 1.556215 1.556592 19
35 80 23 25 1.596297 1.596517 20
36 57 23 29 3.135906 3.139536 33
37 45 24 25 1.506508 1.506538 20
38 36 26 28 1.635914 1.636235 20
39 71 27 28 1.506617 1.506649 20
40 74 28 29 1.596179 1.596403 19
41 75 28 30 1.556073 1.556449 21

Timing

Factor
Cpu 7194.71
System 611.46
Elapsed 8054.52


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