GENERAL INFO

Title: /PTaW P00Ta03W03O21-1H-iso-363
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116044
Program: ADF 2019
Author: Buils, Jordi
Formula: HO21Ta3W3
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: -8
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 1.34
System 0.03
Elapsed 1.42

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 0.44
System 0.04
Elapsed 0.51

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -175.5940 eV
Kinetic Energy 228.7349 eV
Coulomb (Steric+OrbInt) Energy 15.8443 eV
XC Energy -242.4731 eV
Solvation -87.5927 eV
Total Bonding Energy -261.0807 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000032042
Orthogonalized Fragments: 0.00021617696793
SCF: 0.00020216076224

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
-4.82862022 -14.57822021 -2.41906275 15.54644468

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.98957893 -22.17086424 -6.74808880 -169.87191005 -8.81933702 191.86148898

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.998507 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.651 39.307 139.647 226.606
Internal Energy (kcal.mol-1): 0.889 0.889 66.505 68.283
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 113.107 119.069
G (kJ.mol-1 // kcal.mol-1) -25185 // -6019.3

QTAIM

Geometry in the CP search

Atom x y z
O 4.390237 -1.883343 0.189150
O -2.665351 -0.154497 -0.290163
O -0.822520 4.167884 2.087329
O -0.056402 -4.543608 2.327864
O 2.072056 -2.512059 -1.667994
O -3.798423 2.328096 -0.152336
O 1.661928 2.783645 1.495829
O 0.858118 5.375262 0.126130
O -1.853950 -3.950265 0.257176
O 1.608511 -2.699317 1.055918
O 2.603654 0.116780 -1.279177
O -3.915721 -2.270507 1.014183
O 4.137819 2.403887 -0.111720
O 1.278454 2.683732 -1.085124
O -1.435837 3.709627 -0.792046
O 0.692693 -4.782046 -0.505004
O -3.010310 -2.480980 -1.793466
O -1.998466 1.465715 -2.407584
O -0.706103 -1.837703 0.442529
O 2.418656 0.066887 1.256987
O -0.827386 1.588042 0.570519
Ta 0.150156 3.743222 0.581773
Ta 2.457394 1.707865 0.013517
Ta 2.661580 -1.395659 -0.032072
W -0.033188 -3.720539 0.747604
W -2.574326 -1.972536 -0.135397
W -2.121412 1.940818 -0.679053
H 1.681142 -3.370202 -1.375274

Total CPs

Type CP Number
3,-3 28
3,+1 5
3,-1 33

CP type: (3,-3) Atom

CP # x y z rho
1 4.390237 -1.883343 0.189150 0.3190555E+03
2 -2.665351 -0.154497 -0.290163 0.3189506E+03
3 -0.822520 4.167884 2.087329 0.3189975E+03
4 -0.056402 -4.543608 2.327864 0.3191473E+03
5 2.072056 -2.512059 -1.667994 0.3186701E+03
6 -3.798423 2.328096 -0.152336 0.3191032E+03
7 1.661928 2.783645 1.495829 0.3188575E+03
8 0.858118 5.375262 0.126130 0.3189985E+03
9 -1.853950 -3.950265 0.257176 0.3189738E+03
10 1.608511 -2.699317 1.055918 0.3188495E+03
11 2.603654 0.116780 -1.279177 0.3188869E+03
12 -3.915721 -2.270507 1.014183 0.3191193E+03
13 4.137819 2.403887 -0.111720 0.3190239E+03
14 1.278454 2.683732 -1.085124 0.3189656E+03
15 -1.435837 3.709627 -0.792046 0.3189053E+03
16 0.692693 -4.782046 -0.505004 0.3191364E+03
17 -3.010310 -2.480980 -1.793466 0.3191280E+03
18 -1.998466 1.465715 -2.407584 0.3191129E+03
19 -0.706103 -1.837703 0.442529 0.3190443E+03
20 2.418656 0.066887 1.256987 0.3188954E+03
21 -0.827386 1.588042 0.570519 0.3191138E+03
22 0.150156 3.743222 0.581773 0.3882647E+07
23 2.457394 1.707865 0.013517 0.3882648E+07
24 2.661580 -1.395659 -0.032072 0.3882648E+07
25 -0.033188 -3.720539 0.747604 0.4361416E+07
26 -2.574326 -1.972536 -0.135397 0.4361416E+07
27 -2.121412 1.940818 -0.679053 0.4361416E+07
28 1.681142 -3.370202 -1.375274 0.4616710E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
29 -1.422121 -2.818823 0.293109 0.4566972E-01 0.1763544E+00 0.3947567E-01 0.2280031E+01 -0.2736275E+01 0.4614630E-01 -0.4820400E-01 -0.2057695E-02
33 1.227943 2.875106 0.224197 0.3621571E-01 0.1201579E+00 0.1490096E-01 0.2273470E+01 -0.1798212E+01 0.3140862E-01 -0.3277777E-01 -0.1369151E-02
35 2.515908 0.262264 -0.006380 0.4133011E-01 0.1389131E+00 0.2339309E-01 0.2450837E+01 -0.2306524E+01 0.3733773E-01 -0.3994719E-01 -0.2609463E-02
41 -0.809093 2.852792 0.096237 0.3278617E-01 0.1203052E+00 0.1228670E-01 0.1923741E+01 -0.1493833E+01 0.2969404E-01 -0.2931177E-01 0.3822636E-03
45 1.375022 -3.252773 -0.396354 0.1340162E-01 0.5151980E-01 0.2192779E-02 0.1011350E+01 -0.1489048E+01 0.1075766E-01 -0.8635362E-02 0.2122294E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
30 -0.684310 3.717187 -0.137327 0.9589928E-01 0.3884556E+00 0.4713887E+00 0.3564216E+01 0.1885372E-01 0.1224318E+00 -0.1477496E+00 -0.2531786E-01
31 -0.371189 3.968801 1.388431 0.1853814E+00 0.7252244E+00 0.1886468E+01 0.5726876E+01 0.1718299E-01 0.2939237E+00 -0.4065412E+00 -0.1126175E+00
32 -2.053609 1.682324 -1.609295 0.2094561E+00 0.7785252E+00 0.2327684E+01 0.6538764E+01 0.1553674E-01 0.3418622E+00 -0.4890931E+00 -0.1472309E+00
34 0.951001 3.231656 1.057019 0.1209688E+00 0.4731387E+00 0.7513741E+00 0.4309369E+01 0.3089894E-01 0.1638118E+00 -0.2093390E+00 -0.4552716E-01
36 2.437499 0.839992 0.665693 0.1073312E+00 0.4277973E+00 0.5782987E+00 0.3904678E+01 0.7779852E-01 0.1409000E+00 -0.1748507E+00 -0.3395068E-01
37 2.534726 0.864331 -0.662267 0.1082630E+00 0.4357800E+00 0.6035660E+00 0.3888775E+01 0.3891408E-01 0.1432404E+00 -0.1775359E+00 -0.3429543E-01
38 3.591175 -1.656763 0.086309 0.2025862E+00 0.7364201E+00 0.2143286E+01 0.6538891E+01 0.5140632E-02 0.3233771E+00 -0.4626492E+00 -0.1392721E+00
39 -3.024498 2.147333 -0.394109 0.2078990E+00 0.7668074E+00 0.2277153E+01 0.6556635E+01 0.1256605E-01 0.3372877E+00 -0.4828736E+00 -0.1455859E+00
40 -1.426281 1.750156 -0.008815 0.1929360E+00 0.7054524E+00 0.1924313E+01 0.6292660E+01 0.3060275E-01 0.3025409E+00 -0.4287187E+00 -0.1261778E+00
42 -0.046454 -4.163360 1.600864 0.2175861E+00 0.7897481E+00 0.2492558E+01 0.6868205E+01 0.1136633E-01 0.3576310E+00 -0.5178250E+00 -0.1601940E+00
43 -1.004648 -3.829928 0.484068 0.1632259E+00 0.6069998E+00 0.1375508E+01 0.5534430E+01 0.9314765E-01 0.2411415E+00 -0.3305331E+00 -0.8939158E-01
44 -0.393598 -2.729728 0.585360 0.1226258E+00 0.4257427E+00 0.6805420E+00 0.4898943E+01 0.9495989E-01 0.1578608E+00 -0.2092860E+00 -0.5142515E-01
46 0.833396 -3.167278 0.901269 0.1369328E+00 0.5458997E+00 0.9937427E+00 0.4592113E+01 0.2155113E-01 0.1954347E+00 -0.2543944E+00 -0.5895973E-01
47 1.825244 2.227970 -0.571980 0.1683241E+00 0.6395646E+00 0.1496907E+01 0.5528909E+01 0.4168209E-01 0.2539314E+00 -0.3479716E+00 -0.9404021E-01
48 -2.189644 -3.002743 0.071962 0.8899046E-01 0.3425412E+00 0.3621685E+00 0.3568394E+01 0.3291224E-01 0.1080203E+00 -0.1304053E+00 -0.2238498E-01
49 -2.808377 -2.248286 -1.029359 0.2142429E+00 0.7771450E+00 0.2409104E+01 0.6801770E+01 0.6037424E-02 0.3497726E+00 -0.5052589E+00 -0.1554863E+00
50 0.529568 4.617420 0.337023 0.1881525E+00 0.7248805E+00 0.1923319E+01 0.5873048E+01 0.1936287E-01 0.2981992E+00 -0.4151782E+00 -0.1169790E+00
51 -2.399516 0.844526 -0.476865 0.7251904E-01 0.3017315E+00 0.2545705E+00 0.2880133E+01 0.1414636E-01 0.8649804E-01 -0.9756321E-01 -0.1106516E-01
52 -1.753099 2.880923 -0.735069 0.1612397E+00 0.6075563E+00 0.1345917E+01 0.5417680E+01 0.4843781E-01 0.2384071E+00 -0.3249252E+00 -0.8651804E-01
53 0.358158 -4.290526 0.071103 0.2107170E+00 0.7661014E+00 0.2329248E+01 0.6711600E+01 0.8075806E-02 0.3419238E+00 -0.4923223E+00 -0.1503985E+00
54 0.743022 3.182186 -0.279923 0.6415155E-01 0.2561716E+00 0.1807427E+00 0.2765418E+01 0.2290282E-01 0.7221283E-01 -0.8038276E-01 -0.8169931E-02
55 2.032366 2.276126 0.796800 0.1256627E+00 0.4987883E+00 0.8313748E+00 0.4355531E+01 0.4292261E-01 0.1736517E+00 -0.2226063E+00 -0.4895463E-01
56 -1.583888 -1.914970 0.172655 0.1424870E+00 0.4990957E+00 0.9628317E+00 0.5366876E+01 0.8367951E-01 0.1947903E+00 -0.2648067E+00 -0.7001637E-01
57 3.359077 2.082344 -0.054134 0.1953835E+00 0.7213502E+00 0.2006322E+01 0.6284637E+01 0.4977169E-02 0.3091177E+00 -0.4378978E+00 -0.1287801E+00
58 -3.296387 -2.134729 0.485107 0.2125298E+00 0.7698287E+00 0.2362182E+01 0.6775146E+01 0.6123399E-02 0.3456257E+00 -0.4987942E+00 -0.1531685E+00
59 1.312375 -3.830606 -1.041662 0.2820081E-01 0.8912089E-01 0.2828273E-01 0.2020240E+01 0.8135338E-01 0.2235538E-01 -0.2243054E-01 -0.7515717E-04
60 2.628560 -0.592494 -0.693736 0.1380084E+00 0.5343365E+00 0.9938447E+00 0.4753068E+01 0.6680108E-01 0.1948785E+00 -0.2561729E+00 -0.6129437E-01
61 2.531339 -0.616982 0.648762 0.1369682E+00 0.5364268E+00 0.9870561E+00 0.4675220E+01 0.5283480E-01 0.1939008E+00 -0.2536950E+00 -0.5979414E-01
62 2.343242 -1.998573 -0.878340 0.1063797E+00 0.4176193E+00 0.5834829E+00 0.3940916E+01 0.1411086E+00 0.1381783E+00 -0.1719518E+00 -0.3377349E-01
63 2.091539 -2.084680 0.535103 0.1215707E+00 0.5094933E+00 0.8245526E+00 0.4035121E+01 0.3830789E-01 0.1705767E+00 -0.2137800E+00 -0.4320335E-01
64 -2.609869 -0.996058 -0.219686 0.1861139E+00 0.7910151E+00 0.2031677E+01 0.5285177E+01 0.8046139E-02 0.3060298E+00 -0.4143059E+00 -0.1082760E+00
65 -0.368359 2.629233 0.565439 0.5104726E-01 0.2036388E+00 0.1080104E+00 0.2377060E+01 0.2903398E-01 0.5410903E-01 -0.5730836E-01 -0.3199331E-02
66 1.772078 -3.173103 -1.441287 0.3290922E+00 -0.1605721E+01 0.5802314E+01 -0.6731921E+01 0.4653106E-02 0.1827793E+00 -0.7669889E+00 -0.5842096E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 38 1 10 1.809705 1.809726 23
2 31 2 5 1.842047 1.842056 22
3 34 2 13 2.010408 2.010582 25
4 50 2 14 1.836402 1.836406 22
5 54 2 20 2.274669 2.275050 27
6 30 2 21 2.098543 2.098733 25
7 65 2 27 2.366540 2.367165 27
8 64 3 6 1.826883 1.827166 23
9 51 3 12 2.199420 2.199504 25
10 42 4 7 1.781909 1.781914 21
11 43 4 15 1.899596 1.899864 23
12 46 4 16 1.957838 1.958226 23
13 53 4 22 1.795196 1.795216 22
14 44 4 25 2.022612 2.022691 25
15 48 6 15 2.141137 2.141350 25
16 58 6 18 1.791553 1.791568 25
17 49 6 23 1.788237 1.788251 22
18 56 6 25 1.960213 1.960532 23
19 55 8 13 1.996826 1.996946 25
20 37 8 17 2.055239 2.055402 24
21 57 8 19 1.823172 1.823196 23
22 47 8 20 1.883939 1.883984 24
23 36 8 26 2.059254 2.059369 24
24 62 9 10 2.066429 2.067150 25
25 66 9 28 0.987374 0.987435 17
26 63 10 16 1.998049 1.998497 25
27 60 10 17 1.961147 1.961208 23
28 61 10 26 1.964619 1.964711 23
29 39 11 12 1.799939 1.799967 22
30 52 12 21 1.900386 1.900440 25
31 32 12 24 1.796847 1.796888 23
32 40 12 27 1.833135 1.833144 22
33 59 22 28 1.930726 1.937939 24

Timing

Factor
Cpu 18824.44
System 596.81
Elapsed 20046.52


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