GENERAL INFO

Title: /PMoW P01Mo00W05O19-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115084
Program: ADF 2019
Author: Buils, Jordi
Formula: H2O19PW5
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: -1
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 0.36
System 0.02
Elapsed 0.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.57
System 0.04
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.06
Elapsed 1.44

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.03
Elapsed 0.52

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -192.0183 eV
Kinetic Energy 190.3856 eV
Coulomb (Steric+OrbInt) Energy -27.5930 eV
XC Energy -185.9569 eV
Solvation -3.2664 eV
Total Bonding Energy -218.4490 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000030320
Orthogonalized Fragments: 0.00031475289028
SCF: 0.00023169932967

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
13.92969216 0.99988154 -0.65470984 13.98087021

Quadrupole moment

XX YY ZZ XY XZ YZ
16.19005760 1.50946325 -7.72900114 -49.33677266 6.31361444 33.14671506

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.301755 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.263 38.477 128.208 213.948
Internal Energy (kcal.mol-1): 0.889 0.889 72.476 74.253
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 102.758 108.720
G (kJ.mol-1 // kcal.mol-1) -21030.9 // -5026.5

QTAIM

Geometry in the CP search

Atom x y z
O -2.668591 2.647184 1.563278
O 2.318949 1.237681 -0.205840
O 1.035547 -3.867689 1.225175
O -1.316531 -0.909311 1.393312
O 1.549855 3.882001 0.689707
O -3.680068 3.085716 -0.959461
O 4.009152 -0.743069 0.944506
O -0.933545 -2.642660 -0.616437
O 0.918413 -4.644602 -1.406600
O -0.848325 3.157878 -0.774524
O -2.740730 0.445282 -0.437952
O 1.099749 -0.953676 0.646061
O -3.687008 -2.234117 0.517400
O -3.024318 -1.709105 -2.079333
O 2.409984 -2.281012 -0.931218
O 1.624998 3.215540 -1.988302
O 0.400053 0.043435 2.927808
O 3.998063 -0.239008 -1.851845
O -0.163762 1.282241 0.727153
W 0.832292 -3.247898 -0.381451
W 1.011240 2.697292 -0.447911
W -2.470102 -1.469670 -0.445810
W -2.402490 2.272021 -0.111159
W 2.912858 -0.520589 -0.344538
P -0.017884 -0.119137 1.394223
H 4.958709 -0.433471 -1.826037
H 1.033690 0.774843 3.085295

Total CPs

Type CP Number
3,-3 27
3,-1 31
3,+1 5

CP type: (3,-3) Atom

CP # x y z rho
1 -2.668591 2.647184 1.563278 0.3193492E+03
2 2.318949 1.237681 -0.205840 0.3188344E+03
3 1.035547 -3.867689 1.225175 0.3193616E+03
4 -1.316531 -0.909311 1.393312 0.3188468E+03
5 1.549855 3.882001 0.689707 0.3193906E+03
6 -3.680068 3.085716 -0.959461 0.3193445E+03
7 4.009152 -0.743069 0.944506 0.3194963E+03
8 -0.933545 -2.642660 -0.616437 0.3187565E+03
9 0.918413 -4.644602 -1.406600 0.3193556E+03
10 -0.848325 3.157878 -0.774524 0.3188907E+03
11 -2.740730 0.445282 -0.437952 0.3187484E+03
12 1.099749 -0.953676 0.646061 0.3187166E+03
13 -3.687008 -2.234117 0.517400 0.3193778E+03
14 -3.024318 -1.709105 -2.079333 0.3193381E+03
15 2.409984 -2.281012 -0.931218 0.3189264E+03
16 1.624998 3.215540 -1.988302 0.3193642E+03
17 0.400053 0.043435 2.927808 0.3186593E+03
18 3.998063 -0.239008 -1.851845 0.3186930E+03
19 -0.163762 1.282241 0.727153 0.3187361E+03
20 0.832292 -3.247898 -0.381451 0.4361416E+07
21 1.011240 2.697292 -0.447911 0.4361415E+07
22 -2.470102 -1.469670 -0.445810 0.4361415E+07
23 -2.402490 2.272021 -0.111159 0.4361416E+07
24 2.912858 -0.520589 -0.344538 0.4361415E+07
25 -0.017884 -0.119137 1.394223 0.2439546E+04
26 4.958709 -0.433471 -1.826037 0.4490838E+00
27 1.033690 0.774843 3.085295 0.4516939E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
28 -3.131625 -1.885117 0.075651 0.2493628E+00 0.8743252E+00 0.3271011E+01 0.7786214E+01 0.4224641E-02 0.4293743E+00 -0.6401673E+00 -0.2107930E+00
29 -2.768273 -1.598400 -1.329654 0.2412588E+00 0.9094670E+00 0.3197581E+01 0.7084321E+01 0.2627320E-01 0.4200343E+00 -0.6127019E+00 -0.1926676E+00
33 0.417757 1.935700 0.168776 0.7536648E-01 0.3228238E+00 0.2836395E+00 0.2870415E+01 0.5164930E-01 0.9241390E-01 -0.1041218E+00 -0.1170794E-01
34 2.623909 -1.455927 -0.643952 0.1504299E+00 0.5797223E+00 0.1193988E+01 0.5057664E+01 0.5050281E-01 0.2187888E+00 -0.2926469E+00 -0.7385818E-01
35 1.954320 -0.718708 0.176500 0.9147059E-01 0.3771222E+00 0.4239972E+00 0.3393128E+01 0.4233620E-01 0.1161714E+00 -0.1380622E+00 -0.2189081E-01
36 2.579070 0.415623 -0.274961 0.1694695E+00 0.7194294E+00 0.1675331E+01 0.4971007E+01 0.3440763E-01 0.2689169E+00 -0.3579765E+00 -0.8905957E-01
37 -2.603085 -0.449860 -0.432864 0.1394899E+00 0.5905033E+00 0.1114562E+01 0.4378197E+01 0.1335904E-01 0.2061397E+00 -0.2646536E+00 -0.5851389E-01
38 -3.095281 2.713547 -0.569028 0.2448040E+00 0.8833233E+00 0.3195919E+01 0.7473503E+01 0.1697089E-01 0.4222839E+00 -0.6237369E+00 -0.2014530E+00
39 -1.646231 -2.085024 -0.526653 0.1372100E+00 0.5800425E+00 0.1074017E+01 0.4336405E+01 0.1468161E-01 0.2014779E+00 -0.2579451E+00 -0.5646725E-01
40 -0.108770 -2.915402 -0.498023 0.1592375E+00 0.6799454E+00 0.1480384E+01 0.4741123E+01 0.1911767E-01 0.2476453E+00 -0.3253042E+00 -0.7765890E-01
41 0.879228 -4.005523 -0.935380 0.2456618E+00 0.8909167E+00 0.3233282E+01 0.7453131E+01 0.1854861E-01 0.4251577E+00 -0.6275863E+00 -0.2024286E+00
42 0.942723 -3.585642 0.489765 0.2466797E+00 0.8763875E+00 0.3226389E+01 0.7629089E+01 0.5492209E-02 0.4246495E+00 -0.6302021E+00 -0.2055526E+00
43 -1.564168 2.732478 -0.453123 0.1540181E+00 0.6084382E+00 0.1281246E+01 0.5012061E+01 0.4064122E-01 0.2284701E+00 -0.3048306E+00 -0.7636054E-01
45 0.016773 2.922962 -0.606672 0.1410756E+00 0.5538937E+00 0.1059647E+01 0.4756342E+01 0.4231008E-01 0.2020868E+00 -0.2657001E+00 -0.6361335E-01
46 0.441323 -0.444711 1.090426 0.1896152E+00 0.6164415E+00 0.1827175E+01 0.6995892E+01 0.3210483E-01 0.2824302E+00 -0.4107500E+00 -0.1283198E+00
47 0.168492 -0.034370 2.004375 0.1872771E+00 0.5345638E+00 0.1639172E+01 0.7902324E+01 0.9111925E-01 0.2651063E+00 -0.3965717E+00 -0.1314654E+00
48 0.894163 0.614325 3.044333 0.3312373E+00 -0.1801577E+01 0.6458200E+01 -0.6065394E+01 0.1033807E-01 0.1550403E+00 -0.7604747E+00 -0.6054345E+00
49 1.665247 -2.720371 -0.663538 0.1457520E+00 0.5740527E+00 0.1137667E+01 0.4845653E+01 0.4001112E-01 0.2115780E+00 -0.2796428E+00 -0.6806479E-01
51 -2.574225 1.294026 -0.278342 0.1568692E+00 0.6742163E+00 0.1441679E+01 0.4663480E+01 0.1860615E-01 0.2433775E+00 -0.3182009E+00 -0.7482341E-01
52 -0.065046 0.448656 1.120873 0.1994618E+00 0.7181695E+00 0.2238777E+01 0.6533600E+01 0.2987091E-01 0.3152046E+00 -0.4508668E+00 -0.1356622E+00
53 0.960036 -2.055377 0.145844 0.3405025E-01 0.1340955E+00 0.3948845E-01 0.1838228E+01 0.1529787E+00 0.3262000E-01 -0.3171613E-01 0.9038684E-03
54 -1.838973 -1.159691 0.494634 0.6676629E-01 0.2755487E+00 0.2062162E+00 0.2747959E+01 0.7957534E-02 0.7747463E-01 -0.8606210E-01 -0.8587467E-02
55 -2.547880 2.476471 0.796783 0.2450823E+00 0.8731559E+00 0.3187524E+01 0.7574860E+01 0.5174434E-02 0.4211107E+00 -0.6239325E+00 -0.2028218E+00
56 -1.242265 1.752993 0.313580 0.2988731E-01 0.1154640E+00 0.2780652E-01 0.1717821E+01 0.2341017E+00 0.2750843E-01 -0.2615087E-01 0.1357564E-02
57 1.304372 3.341763 0.168045 0.2501909E+00 0.8805980E+00 0.3298191E+01 0.7773584E+01 0.1561986E-01 0.4319914E+00 -0.6438334E+00 -0.2118419E+00
58 4.746239 -0.391655 -1.828506 0.3294118E+00 -0.1796289E+01 0.6404183E+01 -0.6027477E+01 0.2016810E-02 0.1517473E+00 -0.7525669E+00 -0.6008196E+00
59 1.342692 2.976047 -1.282907 0.2440634E+00 0.9092548E+00 0.3261450E+01 0.7223794E+01 0.3308543E-01 0.4252203E+00 -0.6231270E+00 -0.1979066E+00
60 1.690189 1.912073 -0.320875 0.1261551E+00 0.5360056E+00 0.9016880E+00 0.4079611E+01 0.2322210E-01 0.1804465E+00 -0.2268917E+00 -0.4644514E-01
61 -0.546628 -0.441307 1.386437 0.2198963E+00 0.8906057E+00 0.3085662E+01 0.6198562E+01 0.3849535E-01 0.3784541E+00 -0.5342567E+00 -0.1558026E+00
62 3.513814 -0.383757 -1.133002 0.1675002E+00 0.6602353E+00 0.1559377E+01 0.5312184E+01 0.1258671E+00 0.2561764E+00 -0.3472939E+00 -0.9111755E-01
63 3.508626 -0.641791 0.356828 0.2648962E+00 0.9272398E+00 0.3742192E+01 0.8119836E+01 0.1069285E-01 0.4682498E+00 -0.7046896E+00 -0.2364398E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
30 -1.445404 0.413751 0.398673 0.1058256E-01 0.4688264E-01 0.1707992E-02 0.7497545E+00 -0.1410488E+01 0.9278376E-02 -0.6836092E-02 0.2442284E-02
31 -0.294382 -1.585176 0.310521 0.1069704E-01 0.4815173E-01 0.1720582E-02 0.7432027E+00 -0.1364882E+01 0.9516392E-02 -0.6994852E-02 0.2521540E-02
32 1.171000 0.583010 0.397545 0.1373580E-01 0.6568515E-01 0.3310572E-02 0.8264869E+00 -0.1403934E+01 0.1320952E-01 -0.9997755E-02 0.3211766E-02
44 -0.955646 2.045262 0.085976 0.2680593E-01 0.1051068E+00 0.1284569E-01 0.1574105E+01 -0.2260852E+01 0.2441151E-01 -0.2254632E-01 0.1865183E-02
50 1.385316 -1.936736 -0.078395 0.2942868E-01 0.1186457E+00 0.1563082E-01 0.1629219E+01 -0.2063252E+01 0.2782844E-01 -0.2599545E-01 0.1832984E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 55 1 10 1.736460 1.736522 25
2 42 2 5 1.733984 1.734050 21
3 40 2 13 1.881412 1.881669 23
4 41 2 14 1.734684 1.734728 21
5 53 2 18 2.527997 2.528658 29
6 49 2 21 1.930344 1.930793 23
7 60 3 4 1.974631 1.975095 23
8 36 3 12 1.861042 1.861453 22
9 57 4 7 1.728530 1.728616 21
10 45 4 16 1.943398 1.944234 23
11 59 4 22 1.737263 1.737273 20
12 33 4 25 2.182607 2.184118 25
13 54 6 8 2.242119 2.243988 26
14 61 6 15 1.520151 1.520263 19
15 39 8 13 1.940625 1.940923 23
16 37 8 17 1.933997 1.934272 23
17 28 8 19 1.730032 1.730130 21
18 29 8 20 1.741517 1.741521 20
19 38 9 10 1.736064 1.736115 22
20 43 10 16 1.907938 1.908466 23
21 51 10 17 1.886313 1.886524 23
22 56 10 25 2.587342 2.588042 29
23 63 11 12 1.706749 1.706758 23
24 35 12 18 2.110975 2.112329 25
25 34 12 21 1.922541 1.923413 24
26 62 12 24 1.878544 1.879940 23
27 46 15 18 1.582816 1.583162 19
28 47 15 23 1.597806 1.599080 21
29 52 15 25 1.558885 1.559208 20
30 48 23 27 0.980436 0.980924 17
31 58 24 26 0.980470 0.980715 19

Timing

Factor
Cpu 16517.87
System 553.64
Elapsed 17671.21


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