GENERAL INFO

Title: /PMoW P01Mo03W03O22-1H-iso-362
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115199
Program: ADF 2019
Author: Buils, Jordi
Formula: HMo3O22PW3
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 0.33
System 0.04
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.61
System 0.02
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.76
System 0.01
Elapsed 0.83

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.33
System 0.04
Elapsed 1.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.02
Elapsed 0.51

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -201.3122 eV
Kinetic Energy 225.5307 eV
Coulomb (Steric+OrbInt) Energy -65.0938 eV
XC Energy -202.5537 eV
Solvation -6.0279 eV
Total Bonding Energy -249.4569 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000042227
Orthogonalized Fragments: 0.00028546119962
SCF: 0.00018910011626

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
-4.44232324 1.48330023 4.63113173 6.58648590

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.98679963 -25.53740861 -31.10295872 26.50268465 37.48517570 -20.51588502

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.337049 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.197 38.925 141.725 227.848
Internal Energy (kcal.mol-1): 0.889 0.889 74.288 76.066
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 113.009 118.971
G (kJ.mol-1 // kcal.mol-1) -24032.4 // -5743.9

QTAIM

Geometry in the CP search

Atom x y z
Mo -0.257607 -2.418921 2.670980
Mo -1.435739 -2.556076 -0.853008
Mo 2.343873 -0.151966 2.529405
O 1.577162 -1.951507 2.839104
O 0.393072 1.070555 -3.660585
O -3.248520 0.480446 -3.596330
O 3.605875 0.799160 -1.306946
O -2.761765 -1.542545 -1.811087
O 0.111523 -2.270735 -1.565211
O 0.353261 -0.265259 1.509026
O -1.519375 -0.145752 -0.183460
O 0.591651 1.238526 -0.573458
O -0.991440 1.842578 1.385111
O -1.861163 -4.172650 -1.299662
O -4.297030 0.862783 -1.063927
O 2.491269 1.353391 1.316516
O 1.730340 2.964622 -1.861612
O -0.358615 3.728902 -3.550510
O -1.694472 1.952177 -1.815544
O -1.219277 -1.462195 3.743705
O 2.142823 0.619834 4.059403
O -1.234233 -2.675204 1.038310
O 3.867616 3.290139 -0.129811
O -0.259806 -4.010267 3.352511
O 3.984311 -0.699977 2.460547
W 0.042128 2.359942 -2.555851
W 2.718207 2.025419 -0.461618
W -2.852786 0.398569 -1.903075
P -0.379207 0.649552 0.506608
H -1.473274 2.499160 0.836569

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 -0.257607 -2.418921 2.670980 0.1240650E+06
2 -1.435739 -2.556076 -0.853008 0.1240649E+06
3 2.343873 -0.151966 2.529405 0.1240648E+06
4 1.577162 -1.951507 2.839104 0.3190447E+03
5 0.393072 1.070555 -3.660585 0.3193727E+03
6 -3.248520 0.480446 -3.596330 0.3193371E+03
7 3.605875 0.799160 -1.306946 0.3193623E+03
8 -2.761765 -1.542545 -1.811087 0.3189707E+03
9 0.111523 -2.270735 -1.565211 0.3194997E+03
10 0.353261 -0.265259 1.509026 0.3187565E+03
11 -1.519375 -0.145752 -0.183460 0.3187896E+03
12 0.591651 1.238526 -0.573458 0.3187505E+03
13 -0.991440 1.842578 1.385111 0.3186833E+03
14 -1.861163 -4.172650 -1.299662 0.3194733E+03
15 -4.297030 0.862783 -1.063927 0.3193672E+03
16 2.491269 1.353391 1.316516 0.3188444E+03
17 1.730340 2.964622 -1.861612 0.3189222E+03
18 -0.358615 3.728902 -3.550510 0.3193336E+03
19 -1.694472 1.952177 -1.815544 0.3188297E+03
20 -1.219277 -1.462195 3.743705 0.3194795E+03
21 2.142823 0.619834 4.059403 0.3194991E+03
22 -1.234233 -2.675204 1.038310 0.3189019E+03
23 3.867616 3.290139 -0.129811 0.3193288E+03
24 -0.259806 -4.010267 3.352511 0.3194684E+03
25 3.984311 -0.699977 2.460547 0.3194840E+03
26 0.042128 2.359942 -2.555851 0.4361416E+07
27 2.718207 2.025419 -0.461618 0.4361416E+07
28 -2.852786 0.398569 -1.903075 0.4361415E+07
29 -0.379207 0.649552 0.506608 0.2439562E+04
30 -1.473274 2.499160 0.836569 0.4524150E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
31 -2.129172 -2.004178 -1.347661 0.1400171E+00 0.5393777E+00 0.1006081E+01 0.4823424E+01 0.4071521E-01 0.1982982E+00 -0.2617521E+00 -0.6345382E-01
33 -1.461225 -1.309699 -0.506738 0.3427758E-01 0.1411161E+00 0.4381548E-01 0.1766255E+01 0.1314882E+00 0.3390465E-01 -0.3253027E-01 0.1374382E-02
35 -0.606316 -2.404445 -1.235417 0.2342482E+00 0.8219677E+00 0.2864579E+01 0.7462520E+01 0.1985367E-02 0.3925759E+00 -0.5796598E+00 -0.1870840E+00
36 -0.772848 -1.906909 3.246851 0.2328091E+00 0.8159390E+00 0.2820255E+01 0.7440843E+01 0.1725164E-02 0.3889596E+00 -0.5739344E+00 -0.1849748E+00
37 0.051186 -1.306550 2.060827 0.3207038E-01 0.1349752E+00 0.3846218E-01 0.1652720E+01 0.1761365E+00 0.3179071E-01 -0.2983762E-01 0.1953089E-02
39 0.939434 2.666420 -2.171583 0.1507129E+00 0.5742087E+00 0.1185108E+01 0.5122250E+01 0.4644715E-01 0.2182531E+00 -0.2929541E+00 -0.7470096E-01
40 -2.784066 -0.630236 -1.841189 0.1415663E+00 0.5451562E+00 0.1045187E+01 0.4860626E+01 0.4645603E-01 0.2012677E+00 -0.2662464E+00 -0.6497867E-01
41 -2.139689 0.139693 -1.009108 0.6619380E-01 0.2748630E+00 0.2026716E+00 0.2715558E+01 0.3569929E-01 0.7691076E-01 -0.8510577E-01 -0.8195015E-02
42 0.014503 0.891480 0.072227 0.1973677E+00 0.6732475E+00 0.2091863E+01 0.6848021E+01 0.4309667E-01 0.3043084E+00 -0.4403050E+00 -0.1359966E+00
43 -0.634397 1.140215 0.838642 0.1858759E+00 0.5169703E+00 0.1564862E+01 0.8069613E+01 0.8302175E-01 0.2599847E+00 -0.3907267E+00 -0.1307421E+00
44 0.232811 1.661863 -3.157040 0.2464827E+00 0.8768571E+00 0.3226781E+01 0.7614859E+01 0.6860790E-02 0.4243571E+00 -0.6295000E+00 -0.2051428E+00
45 0.300924 1.776390 -1.517534 0.5244105E-01 0.2130939E+00 0.1147523E+00 0.2375898E+01 0.3230920E-01 0.5661104E-01 -0.5994860E-01 -0.3337563E-02
46 2.414242 0.629890 1.874006 0.1310209E+00 0.5458125E+00 0.9369474E+00 0.4267143E+01 0.1727919E-02 0.1880129E+00 -0.2395727E+00 -0.5155979E-01
47 2.175892 2.509877 -1.200860 0.1390383E+00 0.5353492E+00 0.1004233E+01 0.4803230E+01 0.4549346E-01 0.1963668E+00 -0.2588962E+00 -0.6252946E-01
48 3.201669 1.361243 -0.920325 0.2464787E+00 0.8750026E+00 0.3221028E+01 0.7630790E+01 0.8756744E-02 0.4240405E+00 -0.6293303E+00 -0.2052898E+00
49 -3.065668 0.442018 -2.819858 0.2416882E+00 0.9027128E+00 0.3199327E+01 0.7158508E+01 0.2559165E-01 0.4197053E+00 -0.6137325E+00 -0.1940271E+00
50 -3.637978 0.650480 -1.449605 0.2467638E+00 0.8668669E+00 0.3189203E+01 0.7717259E+01 0.1004192E-01 0.4232210E+00 -0.6297253E+00 -0.2065043E+00
51 -1.662767 -3.421099 -1.092609 0.2316683E+00 0.8367878E+00 0.2840010E+01 0.7196292E+01 0.1630843E-01 0.3903717E+00 -0.5715464E+00 -0.1811747E+00
52 -0.841904 0.333824 0.219999 0.2046946E+00 0.7348737E+00 0.2377152E+01 0.6666702E+01 0.2485470E-01 0.3266116E+00 -0.4695048E+00 -0.1428932E+00
53 -0.174532 3.101239 -3.094148 0.2428525E+00 0.8959068E+00 0.3196666E+01 0.7270898E+01 0.2129383E-01 0.4207365E+00 -0.6174962E+00 -0.1967598E+00
55 1.608440 1.611910 -0.491632 0.6167285E-01 0.2563114E+00 0.1728834E+00 0.2588224E+01 0.1549900E-01 0.7035987E-01 -0.7664190E-01 -0.6282023E-02
57 -0.878555 2.129079 -2.164162 0.1438869E+00 0.5825544E+00 0.1127236E+01 0.4673535E+01 0.1091413E-01 0.2105336E+00 -0.2754286E+00 -0.6489498E-01
58 1.314605 -0.185120 1.985945 0.6285484E-01 0.2629506E+00 0.1835573E+00 0.2603975E+01 0.2979240E-01 0.7235498E-01 -0.7897230E-01 -0.6617319E-02
59 2.237383 0.261326 3.350282 0.2352773E+00 0.8195065E+00 0.2870403E+01 0.7539819E+01 0.1380498E-01 0.3940399E+00 -0.5832031E+00 -0.1891632E+00
60 2.590989 1.655351 0.480183 0.1484447E+00 0.6165283E+00 0.1240978E+01 0.4651589E+01 0.9840144E-02 0.2222479E+00 -0.2903637E+00 -0.6811581E-01
61 3.339439 2.710897 -0.282072 0.2416639E+00 0.8930145E+00 0.3170849E+01 0.7235040E+01 0.2474947E-01 0.4180439E+00 -0.6128342E+00 -0.1947903E+00
62 -2.221852 1.212544 -1.859868 0.1407972E+00 0.5674025E+00 0.1070766E+01 0.4627843E+01 0.5046809E-02 0.2039775E+00 -0.2661044E+00 -0.6212686E-01
63 -0.076109 0.284093 0.915071 0.2086725E+00 0.7745144E+00 0.2583290E+01 0.6531692E+01 0.2907149E-01 0.3398728E+00 -0.4861170E+00 -0.1462442E+00
64 0.707043 -2.153012 2.753216 0.1494701E+00 0.5654160E+00 0.1146254E+01 0.5130609E+01 0.4104726E-01 0.2151080E+00 -0.2888620E+00 -0.7375402E-01
66 -0.762147 -2.546700 1.801771 0.1366254E+00 0.5729613E+00 0.1033325E+01 0.4358867E+01 0.1142356E-01 0.1995545E+00 -0.2558686E+00 -0.5631416E-01
67 -0.259257 -3.270004 3.036520 0.2311030E+00 0.8326156E+00 0.2820536E+01 0.7202964E+01 0.1443233E-01 0.3886568E+00 -0.5691597E+00 -0.1805029E+00
68 1.917039 -1.089627 2.681419 0.1224713E+00 0.4691359E+00 0.7508643E+00 0.4436481E+01 0.4071258E-01 0.1649107E+00 -0.2125374E+00 -0.4762670E-01
69 -1.320747 -2.611193 0.145716 0.1414614E+00 0.5929711E+00 0.1116020E+01 0.4463166E+01 0.6791439E-02 0.2091005E+00 -0.2699583E+00 -0.6085777E-01
70 3.221687 -0.447143 2.490650 0.2314384E+00 0.8439360E+00 0.2868812E+01 0.7123542E+01 0.3024775E-01 0.3911482E+00 -0.5713124E+00 -0.1801642E+00
71 -1.365049 2.350295 0.953255 0.3307999E+00 -0.1779517E+01 0.6365471E+01 -0.6127080E+01 0.9977854E-02 0.1577155E+00 -0.7603102E+00 -0.6025947E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
32 -0.774261 -1.184250 0.821622 0.9043582E-02 0.4034334E-01 0.1211466E-02 0.6705155E+00 -0.1370496E+01 0.7851008E-02 -0.5616181E-02 0.2234827E-02
34 -1.861793 -1.150163 -0.856489 0.2817646E-01 0.1162913E+00 0.1521947E-01 0.1546002E+01 -0.2138692E+01 0.2687298E-01 -0.2467315E-01 0.2199833E-02
38 -0.947943 1.205219 -0.850240 0.1525261E-01 0.6657677E-01 0.3952778E-02 0.9709511E+00 -0.1591851E+01 0.1378958E-01 -0.1093496E-01 0.2854615E-02
54 1.011104 2.078300 -1.315419 0.3449384E-01 0.1492633E+00 0.3155558E-01 0.1687444E+01 -0.6293662E+01 0.3537194E-01 -0.3342806E-01 0.1943883E-02
56 1.204690 0.886336 0.830514 0.1367350E-01 0.6204282E-01 0.3231573E-02 0.8684029E+00 -0.1506611E+01 0.1258539E-01 -0.9660082E-02 0.2925311E-02
65 0.551906 -1.296671 2.190060 0.2749001E-01 0.1150898E+00 0.1518148E-01 0.1499229E+01 -0.2230180E+01 0.2637104E-01 -0.2396964E-01 0.2401400E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 64 1 2 1.900821 1.901458 23
2 37 1 13 2.522213 2.523047 29
3 36 1 24 1.729414 1.729482 21
4 66 1 26 1.919659 1.920032 23
5 67 1 28 1.731148 1.731202 22
6 68 2 11 1.980432 1.981504 23
7 44 3 4 1.733817 1.733900 21
8 45 3 15 2.342953 2.344284 27
9 39 3 21 1.922931 1.923562 23
10 53 3 22 1.738963 1.738975 21
11 57 3 23 1.931348 1.931696 25
12 49 5 9 1.740810 1.740814 20
13 48 6 7 1.733853 1.733933 21
14 55 6 15 2.270231 2.271607 27
15 60 6 20 1.914389 1.914716 23
16 47 6 21 1.953961 1.954696 23
17 61 6 27 1.740906 1.740916 21
18 31 8 10 1.924450 1.925138 23
19 35 8 12 1.727041 1.727103 21
20 33 8 14 2.502988 2.503915 29
21 51 8 18 1.730259 1.730291 21
22 69 8 26 1.905749 1.905996 23
23 40 9 10 1.945423 1.946229 23
24 41 9 14 2.243066 2.244524 26
25 50 9 19 1.733639 1.733741 21
26 62 9 23 1.939859 1.940366 23
27 58 11 13 2.239765 2.241350 27
28 46 11 20 1.938794 1.939447 27
29 59 11 25 1.725396 1.725473 21
30 70 11 29 1.730922 1.730940 20
31 63 13 17 1.542151 1.542314 21
32 52 14 17 1.551995 1.552193 19
33 42 15 17 1.567162 1.567241 21
34 43 16 17 1.603093 1.604187 21
35 71 16 30 0.981918 0.982357 18

Timing

Factor
Cpu 11692.61
System 354.08
Elapsed 12406.10


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