GENERAL INFO

Title: /PMoW P01Mo02W04O22-0H-iso-12
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115166
Program: ADF 2019
Author: Buils, Jordi
Formula: Mo2O22PW4
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: -3
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 0.60
System 0.01
Elapsed 0.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.74
System 0.03
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.03
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.04
Elapsed 1.42

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -203.6609 eV
Kinetic Energy 226.3851 eV
Coulomb (Steric+OrbInt) Energy -50.9583 eV
XC Energy -211.1328 eV
Solvation -12.2961 eV
Total Bonding Energy -251.6629 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000039931
Orthogonalized Fragments: 0.00028815457537
SCF: 0.00020542259627

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
0.62867687 -1.63049506 0.83812440 1.93809218

Quadrupole moment

XX YY ZZ XY XZ YZ
3.13989517 -24.97809773 -34.19294862 13.36335403 34.22229969 -16.50324920

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.049445 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.397 39.075 130.457 216.928
Internal Energy (kcal.mol-1): 0.889 0.889 66.474 68.251
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 108.552 114.513
G (kJ.mol-1 // kcal.mol-1) -24264.3 // -5799.3

QTAIM

Geometry in the CP search

Atom x y z
W -0.243848 -2.339807 2.602214
W 0.145750 2.164407 -2.603882
W -1.506239 -2.517408 -0.923013
W -2.881848 0.466548 -1.765586
O 1.530119 -1.885694 3.077430
O 0.441458 0.801000 -3.640870
O -3.589546 0.660555 -3.351053
O 3.978459 1.248737 -0.894384
O -2.851678 -1.472188 -1.827760
O -0.071053 -2.528052 -1.899228
O 0.555201 -0.493229 1.319155
O -1.337143 -0.295291 -0.319444
O 0.694920 1.192641 -0.603636
O -0.947064 1.643610 1.367578
O -2.241185 -4.075203 -1.201384
O -4.121811 0.954219 -0.651033
O 2.361927 1.457599 1.451738
O 1.843861 2.808940 -2.002938
O -0.233523 3.482803 -3.684049
O -1.612148 1.902325 -1.849569
O -1.354014 -1.324157 3.476662
O 2.389601 0.587118 4.092452
O -0.990166 -2.764613 0.896724
O 3.287569 3.733583 0.174930
O -0.349377 -3.897552 3.382881
O 3.920733 -0.765996 2.168197
Mo 2.649336 2.191726 -0.309838
Mo 2.340697 -0.147850 2.522069
P -0.303689 0.598129 0.516337

Total CPs

Type CP Number
3,-3 29
3,-1 34
3,+1 6

CP type: (3,-3) Atom

CP # x y z rho
1 -0.243848 -2.339807 2.602214 0.4361416E+07
2 0.145750 2.164407 -2.603882 0.4361416E+07
3 -1.506239 -2.517408 -0.923013 0.4361416E+07
4 -2.881848 0.466548 -1.765586 0.4361416E+07
5 1.530119 -1.885694 3.077430 0.3189862E+03
6 0.441458 0.801000 -3.640870 0.3193447E+03
7 -3.589546 0.660555 -3.351053 0.3193059E+03
8 3.978459 1.248737 -0.894384 0.3194667E+03
9 -2.851678 -1.472188 -1.827760 0.3189175E+03
10 -0.071053 -2.528052 -1.899228 0.3193481E+03
11 0.555201 -0.493229 1.319155 0.3187744E+03
12 -1.337143 -0.295291 -0.319444 0.3187178E+03
13 0.694920 1.192641 -0.603636 0.3187610E+03
14 -0.947064 1.643610 1.367578 0.3189971E+03
15 -2.241185 -4.075203 -1.201384 0.3193098E+03
16 -4.121811 0.954219 -0.651033 0.3193398E+03
17 2.361927 1.457599 1.451738 0.3189354E+03
18 1.843861 2.808940 -2.002938 0.3189846E+03
19 -0.233523 3.482803 -3.684049 0.3193060E+03
20 -1.612148 1.902325 -1.849569 0.3188287E+03
21 -1.354014 -1.324157 3.476662 0.3193294E+03
22 2.389601 0.587118 4.092452 0.3194563E+03
23 -0.990166 -2.764613 0.896724 0.3187511E+03
24 3.287569 3.733583 0.174930 0.3194449E+03
25 -0.349377 -3.897552 3.382881 0.3193033E+03
26 3.920733 -0.765996 2.168197 0.3194641E+03
27 2.649336 2.191726 -0.309838 0.1240649E+06
28 2.340697 -0.147850 2.522069 0.1240648E+06
29 -0.303689 0.598129 0.516337 0.2439652E+04

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
30 -3.263375 0.569909 -2.623726 0.2376684E+00 0.8934889E+00 0.3098382E+01 0.7033041E+01 0.2537535E-01 0.4107458E+00 -0.5981194E+00 -0.1873736E+00
31 -3.555967 0.731214 -1.162482 0.2445047E+00 0.8605002E+00 0.3132390E+01 0.7656099E+01 0.7264871E-02 0.4179198E+00 -0.6207146E+00 -0.2027948E+00
35 -0.845720 -1.790228 3.077693 0.2424637E+00 0.8636518E+00 0.3112692E+01 0.7522331E+01 0.3780488E-02 0.4146367E+00 -0.6133605E+00 -0.1987238E+00
36 0.148566 -1.375150 1.931754 0.4782802E-01 0.1907656E+00 0.9027518E-01 0.2276410E+01 0.3904419E-01 0.4988846E-01 -0.5208552E-01 -0.2197065E-02
39 1.410421 -0.298713 1.894344 0.7492084E-01 0.2934683E+00 0.2510608E+00 0.3126485E+01 0.6741669E-01 0.8714157E-01 -0.1009161E+00 -0.1377448E-01
41 2.988541 3.018064 -0.050349 0.2275705E+00 0.8236987E+00 0.2746101E+01 0.7096398E+01 0.3148416E-01 0.3808370E+00 -0.5557493E+00 -0.1749123E+00
42 -0.716451 0.236961 0.175278 0.1832874E+00 0.5337422E+00 0.1545620E+01 0.7635476E+01 0.3685950E-01 0.2587643E+00 -0.3840931E+00 -0.1253288E+00
43 -0.300797 -3.181832 3.024909 0.2384165E+00 0.8861272E+00 0.3088804E+01 0.7128708E+01 0.1900155E-01 0.4108938E+00 -0.6002557E+00 -0.1893620E+00
44 1.890430 -1.053923 2.798972 0.1181312E+00 0.4534312E+00 0.6948010E+00 0.4322244E+01 0.4801726E-01 0.1572319E+00 -0.2011060E+00 -0.4387409E-01
45 3.362248 1.687016 -0.623149 0.2315800E+00 0.8150817E+00 0.2800545E+01 0.7383241E+01 0.1639472E-01 0.3865946E+00 -0.5694188E+00 -0.1828242E+00
46 -1.904564 -3.359333 -1.073817 0.2389504E+00 0.8945278E+00 0.3120736E+01 0.7088140E+01 0.2388532E-01 0.4132771E+00 -0.6029222E+00 -0.1896451E+00
47 -1.229423 -2.634897 0.048137 0.1492795E+00 0.6345994E+00 0.1293184E+01 0.4561563E+01 0.8041563E-02 0.2263818E+00 -0.2941137E+00 -0.6773192E-01
48 -0.728201 -2.524914 -1.453407 0.2454015E+00 0.8684955E+00 0.3180081E+01 0.7632044E+01 0.4788218E-02 0.4209324E+00 -0.6247410E+00 -0.2038085E+00
49 -0.635998 -2.554568 1.688262 0.1483748E+00 0.6334527E+00 0.1278285E+01 0.4523757E+01 0.7412891E-02 0.2249749E+00 -0.2915865E+00 -0.6661169E-01
50 -1.396059 -1.364340 -0.595958 0.5677552E-01 0.2315058E+00 0.1394558E+00 0.2496432E+01 0.9799438E-02 0.6266508E-01 -0.6745370E-01 -0.4788622E-02
51 1.048114 2.496882 -2.267648 0.1549404E+00 0.5869255E+00 0.1256444E+01 0.5247728E+01 0.6224256E-01 0.2261553E+00 -0.3055793E+00 -0.7942394E-01
52 -2.215862 -1.944016 -1.391344 0.1478003E+00 0.5676340E+00 0.1146745E+01 0.5015764E+01 0.4998630E-01 0.2132356E+00 -0.2845627E+00 -0.7132710E-01
53 -2.065702 0.093977 -1.010255 0.6682356E-01 0.2687122E+00 0.1989025E+00 0.2821901E+01 0.4086786E-01 0.7638034E-01 -0.8558262E-01 -0.9202283E-02
54 -2.845083 -0.562737 -1.787294 0.1440958E+00 0.5492489E+00 0.1078783E+01 0.4968927E+01 0.5336162E-01 0.2052572E+00 -0.2732022E+00 -0.6794500E-01
55 0.100438 0.837882 0.067601 0.1792240E+00 0.4903206E+00 0.1388242E+01 0.8006819E+01 0.2872537E-01 0.2452996E+00 -0.3680191E+00 -0.1227195E+00
56 0.403800 1.658781 -1.555121 0.6020846E-01 0.2417676E+00 0.1561840E+00 0.2636195E+01 0.1956301E-01 0.6685072E-01 -0.7325953E-01 -0.6408810E-02
57 2.366030 0.245572 3.363509 0.2297481E+00 0.8149146E+00 0.2763465E+01 0.7287651E+01 0.2739920E-01 0.3832696E+00 -0.5628106E+00 -0.1795410E+00
58 2.344729 0.687253 1.939315 0.1348351E+00 0.5557533E+00 0.9877567E+00 0.4396116E+01 0.6819658E-02 0.1944237E+00 -0.2499091E+00 -0.5548540E-01
59 1.630995 1.673617 -0.434042 0.6890442E-01 0.2732885E+00 0.2109048E+00 0.2920139E+01 0.5288422E-01 0.7879978E-01 -0.8927743E-01 -0.1047765E-01
60 0.701160 -2.083639 2.845560 0.1630023E+00 0.6194608E+00 0.1406061E+01 0.5410726E+01 0.5731479E-01 0.2428990E+00 -0.3309328E+00 -0.8803380E-01
61 2.490115 1.787838 0.611051 0.1350325E+00 0.5529629E+00 0.9862555E+00 0.4429090E+01 0.1099519E-01 0.1942073E+00 -0.2501738E+00 -0.5596654E-01
62 2.204314 2.500650 -1.196124 0.1251579E+00 0.4766740E+00 0.7840736E+00 0.4527123E+01 0.5819997E-01 0.1693607E+00 -0.2195530E+00 -0.5019223E-01
63 -0.786867 2.011306 -2.202751 0.1431911E+00 0.5879562E+00 0.1133442E+01 0.4593337E+01 0.6610920E-02 0.2105211E+00 -0.2740531E+00 -0.6353203E-01
64 -0.566855 1.026295 0.864231 0.2317513E+00 0.1073492E+01 0.3740319E+01 0.5612864E+01 0.7444985E-02 0.4299724E+00 -0.5915716E+00 -0.1615992E+00
65 -0.059005 2.878228 -3.187194 0.2382533E+00 0.8890956E+00 0.3097569E+01 0.7096808E+01 0.2274094E-01 0.4110884E+00 -0.5999030E+00 -0.1888146E+00
66 3.186999 -0.480041 2.331768 0.2304982E+00 0.8201066E+00 0.2794530E+01 0.7280961E+01 0.2795190E-01 0.3854829E+00 -0.5659392E+00 -0.1804563E+00
67 -2.192186 1.218464 -1.813749 0.1480047E+00 0.6013549E+00 0.1206596E+01 0.4745423E+01 0.9873787E-02 0.2191293E+00 -0.2879199E+00 -0.6879057E-01
68 0.047349 0.162814 0.840658 0.1829324E+00 0.5229390E+00 0.1515536E+01 0.7768068E+01 0.3036453E-01 0.2564159E+00 -0.3820971E+00 -0.1256812E+00
69 0.306660 1.426393 -3.167972 0.2436704E+00 0.8661483E+00 0.3144323E+01 0.7562967E+01 0.5641159E-02 0.4173019E+00 -0.6180666E+00 -0.2007648E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
32 -1.989863 -0.996549 -1.033547 0.3487990E-01 0.1520128E+00 0.3183576E-01 0.1687945E+01 -0.5102658E+01 0.3602669E-01 -0.3405017E-01 0.1976512E-02
33 -0.847617 1.113134 -0.897900 0.1404069E-01 0.6275847E-01 0.3190091E-02 0.8972662E+00 -0.1440349E+01 0.1280604E-01 -0.9922461E-02 0.2883579E-02
34 -0.616416 -1.279646 0.664643 0.1059027E-01 0.4898671E-01 0.1656141E-02 0.7184227E+00 -0.1300371E+01 0.9630834E-02 -0.7014990E-02 0.2615844E-02
37 0.818200 -1.273731 2.204015 0.3374177E-01 0.1423040E+00 0.2735151E-01 0.1706119E+01 -0.4157948E+01 0.3383347E-01 -0.3209095E-01 0.1742519E-02
38 1.302707 1.998175 -1.230366 0.3576785E-01 0.1579470E+00 0.3601478E-01 0.1694038E+01 -0.9435901E+01 0.3747318E-01 -0.3545960E-01 0.2013576E-02
40 1.187097 0.896645 0.865152 0.1493546E-01 0.6624294E-01 0.3744876E-02 0.9422610E+00 -0.1514903E+01 0.1364125E-01 -0.1072176E-01 0.2919489E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 60 1 2 1.891826 1.892243 23
2 36 1 13 2.386330 2.387450 27
3 35 1 24 1.740308 1.740377 23
4 49 1 26 1.909489 1.909767 23
5 43 1 28 1.745608 1.745625 21
6 44 2 11 1.996387 1.997574 23
7 69 3 4 1.738294 1.738373 22
8 56 3 15 2.290611 2.291975 27
9 51 3 21 1.913149 1.913674 23
10 65 3 22 1.746076 1.746080 20
11 63 3 23 1.930772 1.931064 23
12 30 5 9 1.747049 1.747057 20
13 45 6 7 1.731326 1.731376 21
14 59 6 15 2.214549 2.215951 25
15 61 6 20 1.929948 1.930590 23
16 62 6 21 1.973912 1.974921 23
17 41 6 27 1.737719 1.737754 21
18 52 8 10 1.929056 1.929759 23
19 48 8 12 1.735762 1.735846 23
20 50 8 14 2.308829 2.310079 27
21 46 8 18 1.744810 1.744819 21
22 47 8 26 1.907587 1.907876 23
23 54 9 10 1.939967 1.940721 23
24 53 9 14 2.248964 2.250185 27
25 31 9 19 1.737113 1.737203 21
26 67 9 23 1.918501 1.918966 23
27 39 11 13 2.180433 2.181787 25
28 58 11 20 1.929644 1.930404 25
29 57 11 25 1.734552 1.734580 21
30 66 11 29 1.733160 1.733188 21
31 68 13 17 1.604142 1.604238 21
32 42 14 17 1.601486 1.601549 21
33 55 15 17 1.614003 1.614032 22
34 64 16 17 1.493844 1.493851 20

Timing

Factor
Cpu 10236.49
System 300.53
Elapsed 10845.82


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