GENERAL INFO

Title: /PTaW P01Ta03W02O19-0H-iso-64
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116064
Program: ADF 2019
Author: Buils, Jordi
Formula: O19PTa3W2
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: -6
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 0.59
System 0.04
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.31
System 0.06
Elapsed 1.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.32
System 0.05
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 -168.7865 eV
Kinetic Energy 200.2096 eV
Coulomb (Steric+OrbInt) Energy 4.2593 eV
XC Energy -216.6584 eV
Solvation -50.8242 eV
Total Bonding Energy -231.8002 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000028408
Orthogonalized Fragments: 0.00028508347434
SCF: 0.00020771132900

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
4.57754403 8.43691723 5.72986231 11.17885521

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.63307795 9.38913418 7.44673048 -37.19530922 -0.49874305 93.82838717

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.701149 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.236 38.416 117.916 203.568
Internal Energy (kcal.mol-1): 0.889 0.889 56.555 58.332
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 96.915 102.876
G (kJ.mol-1 // kcal.mol-1) -22372.7 // -5347.2

QTAIM

Geometry in the CP search

Atom x y z
O -2.820586 2.333153 1.898685
O 2.660847 1.206789 -0.666614
O 1.242311 -4.223796 0.580585
O -1.323234 0.165902 0.619559
O 1.598786 3.967914 -0.831739
O -3.820390 3.344571 -0.499309
O 3.716814 -0.503789 1.576941
O -1.084113 -2.511480 0.097533
O 0.562120 -3.345761 -2.136451
O -1.082660 2.736688 -0.533636
O -3.515000 0.563274 -0.458589
O 1.029932 -0.807273 0.447260
O -3.878337 -2.089056 0.875300
O -3.038106 -1.823850 -1.925418
O 2.740244 -2.058117 -0.828878
O 0.644721 1.795073 -2.547214
O 0.016670 -0.319192 2.797976
O 4.970673 -0.368054 -0.908709
O 0.685231 1.571004 1.168383
Ta 0.790356 -2.788318 -0.426006
Ta 0.916000 2.300205 -0.831023
Ta -2.638779 -1.352708 -0.220264
W -2.706594 2.131743 0.146732
W 3.372134 -0.437486 -0.154716
P 0.096163 0.122364 1.354610

Total CPs

Type CP Number
3,-3 25
3,-1 31
3,+1 7

CP type: (3,-3) Atom

CP # x y z rho
1 -2.820586 2.333153 1.898685 0.3192007E+03
2 2.660847 1.206789 -0.666614 0.3188228E+03
3 1.242311 -4.223796 0.580585 0.3190673E+03
4 -1.323234 0.165902 0.619559 0.3187095E+03
5 1.598786 3.967914 -0.831739 0.3190965E+03
6 -3.820390 3.344571 -0.499309 0.3191817E+03
7 3.716814 -0.503789 1.576941 0.3192026E+03
8 -1.084113 -2.511480 0.097533 0.3187665E+03
9 0.562120 -3.345761 -2.136451 0.3190640E+03
10 -1.082660 2.736688 -0.533636 0.3188214E+03
11 -3.515000 0.563274 -0.458589 0.3189111E+03
12 1.029932 -0.807273 0.447260 0.3187122E+03
13 -3.878337 -2.089056 0.875300 0.3190670E+03
14 -3.038106 -1.823850 -1.925418 0.3190636E+03
15 2.740244 -2.058117 -0.828878 0.3189117E+03
16 0.644721 1.795073 -2.547214 0.3190779E+03
17 0.016670 -0.319192 2.797976 0.3188998E+03
18 4.970673 -0.368054 -0.908709 0.3191819E+03
19 0.685231 1.571004 1.168383 0.3187729E+03
20 0.790356 -2.788318 -0.426006 0.3882648E+07
21 0.916000 2.300205 -0.831023 0.3882647E+07
22 -2.638779 -1.352708 -0.220264 0.3882648E+07
23 -2.706594 2.131743 0.146732 0.4361417E+07
24 3.372134 -0.437486 -0.154716 0.4361417E+07
25 0.096163 0.122364 1.354610 0.2439584E+04

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
26 -3.128821 1.285572 -0.170743 0.1750128E+00 0.6557534E+00 0.1602752E+01 0.5754253E+01 0.5066183E-01 0.2665160E+00 -0.3690937E+00 -0.1025777E+00
27 -2.389461 0.373987 0.095978 0.3176069E-01 0.1392322E+00 0.2959222E-01 0.1576486E+01 0.1005804E+02 0.3235110E-01 -0.2989415E-01 0.2456949E-02
29 -1.977369 1.125988 0.395678 0.4103064E-01 0.1622019E+00 0.6118079E-01 0.2073661E+01 0.7323543E-01 0.4104830E-01 -0.4154613E-01 -0.4978331E-03
30 -0.475051 0.132682 1.055791 0.1841194E+00 0.5524516E+00 0.1591291E+01 0.7432785E+01 0.2444771E-01 0.2631692E+00 -0.3882255E+00 -0.1250563E+00
32 1.283289 3.197470 -0.833843 0.2065391E+00 0.7546947E+00 0.2239505E+01 0.6589397E+01 0.1432160E-01 0.3329901E+00 -0.4773065E+00 -0.1443164E+00
34 2.160211 -0.611936 0.164270 0.4138753E-01 0.1637149E+00 0.6252417E-01 0.2084367E+01 0.7267951E-01 0.4150422E-01 -0.4207973E-01 -0.5755071E-03
36 2.979368 0.437853 -0.424439 0.1714879E+00 0.6868697E+00 0.1620249E+01 0.5310409E+01 0.3480448E-01 0.2664599E+00 -0.3612024E+00 -0.9474249E-01
37 -2.853708 -1.604708 -1.137048 0.2004990E+00 0.7476638E+00 0.2144298E+01 0.6330341E+01 0.1656283E-01 0.3218176E+00 -0.4567192E+00 -0.1349016E+00
38 -0.203961 -2.629567 -0.153457 0.1304433E+00 0.5492632E+00 0.9637239E+00 0.4209226E+01 0.1051670E-01 0.1878761E+00 -0.2384363E+00 -0.5056028E-01
40 0.785741 1.896519 0.208425 0.8593350E-01 0.3600151E+00 0.3772141E+00 0.3203047E+01 0.4367201E-01 0.1080502E+00 -0.1260967E+00 -0.1804646E-01
41 0.769398 2.026776 -1.752845 0.2028746E+00 0.7592416E+00 0.2202065E+01 0.6357394E+01 0.2056896E-01 0.3276568E+00 -0.4655033E+00 -0.1378464E+00
42 1.827419 1.712974 -0.734207 0.9926142E-01 0.4320644E+00 0.5581244E+00 0.3393898E+01 0.1894685E-01 0.1331100E+00 -0.1582039E+00 -0.2509390E-01
43 3.022492 -1.302449 -0.507811 0.1750350E+00 0.6554104E+00 0.1602615E+01 0.5758481E+01 0.5041385E-01 0.2664921E+00 -0.3691316E+00 -0.1026395E+00
44 3.558527 -0.473730 0.781384 0.2262026E+00 0.8180525E+00 0.2706186E+01 0.7073938E+01 0.1935969E-02 0.3774609E+00 -0.5504087E+00 -0.1729478E+00
45 -3.307678 2.785755 -0.201247 0.2241350E+00 0.8330905E+00 0.2703377E+01 0.6840752E+01 0.1241359E-01 0.3763053E+00 -0.5443380E+00 -0.1680327E+00
46 0.466701 -0.256995 0.987474 0.1838211E+00 0.5498478E+00 0.1580801E+01 0.7447827E+01 0.2484276E-01 0.2622735E+00 -0.3870849E+00 -0.1248115E+00
47 0.063332 -0.058692 1.943106 0.2233301E+00 0.9607095E+00 0.3267617E+01 0.5896576E+01 0.7964363E-03 0.3961556E+00 -0.5521338E+00 -0.1559782E+00
48 1.809840 -2.390966 -0.624891 0.8880798E-01 0.3737822E+00 0.4190599E+00 0.3258976E+01 0.3284000E-01 0.1130532E+00 -0.1326608E+00 -0.1960762E-01
50 1.884276 -1.400083 -0.162494 0.3184027E-01 0.1395725E+00 0.2972740E-01 0.1579215E+01 0.1031384E+02 0.3244604E-01 -0.2999895E-01 0.2447084E-02
51 -1.806105 -1.958829 -0.057272 0.1307505E+00 0.5505345E+00 0.9686985E+00 0.4216005E+01 0.1010451E-01 0.1884664E+00 -0.2392992E+00 -0.5083280E-01
52 -1.935252 -0.577681 0.229741 0.7544940E-01 0.3336103E+00 0.3014637E+00 0.2782702E+01 0.1209189E+00 0.9428246E-01 -0.1051624E+00 -0.1087989E-01
53 -0.138257 2.517259 -0.663580 0.9873703E-01 0.4307960E+00 0.5531882E+00 0.3373973E+01 0.2050771E-01 0.1323616E+00 -0.1570242E+00 -0.2466258E-01
54 -2.768494 2.240354 1.093799 0.2260272E+00 0.8179544E+00 0.2703492E+01 0.7065647E+01 0.1821778E-02 0.3771331E+00 -0.5497776E+00 -0.1726445E+00
55 -1.831877 2.444287 -0.212542 0.1719657E+00 0.6905104E+00 0.1633905E+01 0.5306964E+01 0.3405613E-01 0.2677731E+00 -0.3629187E+00 -0.9514554E-01
56 0.668708 -3.087339 -1.345718 0.2005697E+00 0.7476764E+00 0.2145298E+01 0.6333956E+01 0.1672369E-01 0.3219356E+00 -0.4569522E+00 -0.1350165E+00
57 0.892868 -1.755815 0.044960 0.7539559E-01 0.3330462E+00 0.3007217E+00 0.2784103E+01 0.1199265E+00 0.9414248E-01 -0.1050234E+00 -0.1088094E-01
58 1.032970 -3.561119 0.113913 0.2019921E+00 0.7427789E+00 0.2150179E+01 0.6451253E+01 0.1311894E-01 0.3234571E+00 -0.4612195E+00 -0.1377624E+00
59 -3.305817 -1.749566 0.367442 0.2018628E+00 0.7422350E+00 0.2146664E+01 0.6449096E+01 0.1301157E-01 0.3231535E+00 -0.4607483E+00 -0.1375948E+00
60 4.234478 -0.400398 -0.560971 0.2241641E+00 0.8336211E+00 0.2705318E+01 0.6837876E+01 0.1242382E-01 0.3764451E+00 -0.5444849E+00 -0.1680398E+00
62 0.333555 0.707109 1.271633 0.1949382E+00 0.6447032E+00 0.1964000E+01 0.7005108E+01 0.2991555E-01 0.2956262E+00 -0.4300766E+00 -0.1344504E+00
63 -3.084488 -0.340368 -0.334031 0.8887555E-01 0.3743111E+00 0.4199818E+00 0.3258499E+01 0.3348934E-01 0.1132057E+00 -0.1328336E+00 -0.1962793E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
28 -2.358662 0.592364 0.136359 0.3164810E-01 0.1309369E+00 0.2419213E-01 0.1666469E+01 -0.6393425E+01 0.3091457E-01 -0.2909492E-01 0.1819649E-02
31 -0.645261 1.500920 0.279515 0.1209788E-01 0.5294802E-01 0.1886917E-02 0.8297462E+00 -0.1273091E+01 0.1065523E-01 -0.8073454E-02 0.2581776E-02
33 2.009912 -1.246621 -0.127453 0.3175619E-01 0.1319271E+00 0.2471166E-01 0.1663386E+01 -0.7046227E+01 0.3113142E-01 -0.2928106E-01 0.1850352E-02
35 1.497256 0.621012 0.162000 0.1223976E-01 0.5312670E-01 0.1891856E-02 0.8431826E+00 -0.1268511E+01 0.1072093E-01 -0.8160183E-02 0.2560745E-02
39 -0.504525 -1.171084 0.436763 0.1301431E-01 0.5738165E-01 0.2482641E-02 0.8647197E+00 -0.1379707E+01 0.1163107E-01 -0.8916724E-02 0.2714344E-02
49 1.741291 -1.566444 -0.193322 0.3171777E-01 0.1341362E+00 0.2502943E-01 0.1632694E+01 -0.5403954E+01 0.3148118E-01 -0.2942830E-01 0.2052878E-02
61 -2.410353 0.175449 0.063139 0.3166358E-01 0.1340676E+00 0.2514239E-01 0.1628881E+01 -0.5809988E+01 0.3144377E-01 -0.2937064E-01 0.2073128E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 54 1 10 1.767173 1.767195 23
2 58 2 5 1.810549 1.810602 22
3 38 2 13 1.965800 1.966037 23
4 56 2 14 1.813410 1.813427 22
5 57 2 18 2.178195 2.179465 25
6 48 2 21 2.120745 2.121296 25
7 42 3 4 2.065692 2.066065 25
8 36 3 12 1.863224 1.863479 22
9 32 4 7 1.802069 1.802138 23
10 53 4 16 2.067269 2.067636 25
11 41 4 22 1.809437 1.809452 22
12 40 4 25 2.140704 2.141767 25
13 52 6 8 2.177645 2.178908 25
14 29 6 10 2.449853 2.450664 27
15 30 6 15 1.599026 1.599132 21
16 27 6 17 2.474701 2.475168 27
17 51 8 13 1.964875 1.965113 23
18 63 8 17 2.120270 2.120826 25
19 59 8 19 1.810794 1.810847 22
20 37 8 20 1.813557 1.813574 22
21 45 9 10 1.768859 1.768873 22
22 55 10 16 1.861725 1.861974 22
23 26 10 17 1.865484 1.865756 22
24 44 11 12 1.766872 1.766893 23
25 34 12 18 2.446431 2.447254 27
26 43 12 21 1.865536 1.865808 22
27 60 12 24 1.768800 1.768813 23
28 46 15 18 1.599823 1.599924 21
29 47 15 23 1.511487 1.511501 21
30 62 15 25 1.574877 1.575034 23
31 50 18 21 2.473521 2.474692 27

Timing

Factor
Cpu 11104.62
System 431.14
Elapsed 11900.83


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