GENERAL INFO

Title: /PTaW P00Ta04W02O21-1H-iso-249
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116065
Program: ADF 2019
Author: Buils, Jordi
Formula: HO21Ta4W2
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: -9
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 0.34
System 0.02
Elapsed 0.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.33
System 0.04
Elapsed 1.41

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 -170.3232 eV
Kinetic Energy 228.4091 eV
Coulomb (Steric+OrbInt) Energy 38.3102 eV
XC Energy -249.5108 eV
Solvation -110.4395 eV
Total Bonding Energy -263.5541 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000031431
Orthogonalized Fragments: 0.00020226195057
SCF: 0.00018398044895

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
1.37276784 -13.16699765 -1.75871030 13.35467635

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.07636277 -32.13400915 -11.10692820 -176.26965357 -7.68443248 215.34601635

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.955012 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.645 39.321 136.959 223.925
Internal Energy (kcal.mol-1): 0.889 0.889 65.182 66.960
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 112.312 118.274
G (kJ.mol-1 // kcal.mol-1) -25425.8 // -6076.9

QTAIM

Geometry in the CP search

Atom x y z
O 4.467498 -1.874734 0.210973
O -2.631256 -0.087496 -0.393325
O -0.805597 4.155539 2.125465
O -0.030182 -4.461129 2.342165
O 2.182994 -2.545816 -1.672615
O -3.812310 2.374204 -0.138512
O 1.643024 2.734856 1.492316
O 0.829877 5.325388 0.098365
O -1.885288 -3.971579 0.321062
O 1.690754 -2.737138 1.038914
O 2.634855 0.096974 -1.266609
O -3.996460 -2.149812 1.107129
O 4.155355 2.400624 -0.078123
O 1.330633 2.668829 -1.116201
O -1.453434 3.674234 -0.742355
O 0.651306 -4.714580 -0.559698
O -3.222108 -2.541100 -1.793906
O -2.041435 1.613034 -2.471004
O -0.653770 -1.846896 0.414981
O 2.456706 0.041163 1.267721
O -0.792501 1.605339 0.538194
Ta 0.090895 3.696530 0.575050
Ta -2.638433 -2.023178 -0.128059
Ta 2.467262 1.699736 0.018174
Ta 2.724122 -1.418343 -0.014012
W -0.048167 -3.667854 0.734441
W -2.178501 1.824909 -0.682277
H 1.717160 -3.363503 -1.368154

Total CPs

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

CP type: (3,-3) Atom

CP # x y z rho
1 4.467498 -1.874734 0.210973 0.3190368E+03
2 -2.631256 -0.087496 -0.393325 0.3187959E+03
3 -0.805597 4.155539 2.125465 0.3189742E+03
4 -0.030182 -4.461129 2.342165 0.3191188E+03
5 2.182994 -2.545816 -1.672615 0.3186673E+03
6 -3.812310 2.374204 -0.138512 0.3190776E+03
7 1.643024 2.734856 1.492316 0.3188529E+03
8 0.829877 5.325388 0.098365 0.3189750E+03
9 -1.885288 -3.971579 0.321062 0.3189360E+03
10 1.690754 -2.737138 1.038914 0.3188496E+03
11 2.634855 0.096974 -1.266609 0.3188784E+03
12 -3.996460 -2.149812 1.107129 0.3190030E+03
13 4.155355 2.400624 -0.078123 0.3190048E+03
14 1.330633 2.668829 -1.116201 0.3189741E+03
15 -1.453434 3.674234 -0.742355 0.3188651E+03
16 0.651306 -4.714580 -0.559698 0.3191109E+03
17 -3.222108 -2.541100 -1.793906 0.3190052E+03
18 -2.041435 1.613034 -2.471004 0.3190827E+03
19 -0.653770 -1.846896 0.414981 0.3190084E+03
20 2.456706 0.041163 1.267721 0.3188905E+03
21 -0.792501 1.605339 0.538194 0.3190500E+03
22 0.090895 3.696530 0.575050 0.3882647E+07
23 -2.638433 -2.023178 -0.128059 0.3882648E+07
24 2.467262 1.699736 0.018174 0.3882648E+07
25 2.724122 -1.418343 -0.014012 0.3882648E+07
26 -0.048167 -3.667854 0.734441 0.4361416E+07
27 -2.178501 1.824909 -0.682277 0.4361416E+07
28 1.717160 -3.363503 -1.368154 0.4597179E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
29 -2.411456 0.810512 -0.527719 0.1246530E+00 0.5273492E+00 0.8621875E+00 0.4064614E+01 0.1640476E-01 0.1772028E+00 -0.2225683E+00 -0.4536552E-01
30 -1.027458 -3.820359 0.512909 0.1594247E+00 0.6059823E+00 0.1324025E+01 0.5330227E+01 0.7452294E-01 0.2355813E+00 -0.3196671E+00 -0.8408577E-01
32 -0.373316 2.607694 0.553971 0.6404015E-01 0.2590897E+00 0.1877618E+00 0.2726362E+01 0.7765925E-02 0.7261380E-01 -0.8045517E-01 -0.7841376E-02
34 -0.724592 3.678721 -0.119051 0.1153604E+00 0.4522131E+00 0.6879605E+00 0.4165796E+01 0.4782654E-01 0.1538617E+00 -0.1946701E+00 -0.4080839E-01
36 0.328798 -4.229280 0.036494 0.2053885E+00 0.7489822E+00 0.2203854E+01 0.6578120E+01 0.4465812E-02 0.3301177E+00 -0.4729898E+00 -0.1428721E+00
39 2.556629 0.850597 -0.653000 0.1068685E+00 0.4293858E+00 0.5854008E+00 0.3862320E+01 0.4013224E-01 0.1406654E+00 -0.1739843E+00 -0.3331891E-01
40 3.372361 2.076703 -0.033959 0.1916653E+00 0.7098997E+00 0.1931558E+01 0.6184750E+01 0.4791830E-02 0.3012563E+00 -0.4250377E+00 -0.1237814E+00
41 -1.434359 1.710134 -0.029938 0.1813275E+00 0.6505384E+00 0.1659989E+01 0.6153370E+01 0.4801173E-01 0.2752149E+00 -0.3877952E+00 -0.1125803E+00
42 1.857515 2.215924 -0.587655 0.1718668E+00 0.6530537E+00 0.1567240E+01 0.5605970E+01 0.3990877E-01 0.2613839E+00 -0.3595044E+00 -0.9812050E-01
43 2.026864 2.246260 0.798687 0.1309216E+00 0.5167047E+00 0.9048922E+00 0.4501837E+01 0.4264286E-01 0.1830391E+00 -0.2369021E+00 -0.5386295E-01
44 -3.057308 2.120678 -0.388303 0.2040950E+00 0.7489825E+00 0.2184669E+01 0.6509217E+01 0.6021943E-02 0.3279675E+00 -0.4686893E+00 -0.1407219E+00
45 -2.239758 -3.041492 0.107134 0.8742847E-01 0.3581666E+00 0.3874784E+00 0.3313468E+01 0.3747565E-01 0.1091433E+00 -0.1287450E+00 -0.1960169E-01
46 -0.388798 3.941111 1.405421 0.1821902E+00 0.7068050E+00 0.1810480E+01 0.5708500E+01 0.1306553E-01 0.2859174E+00 -0.3951335E+00 -0.1092161E+00
47 2.430609 -2.024159 -0.873181 0.1037241E+00 0.4064369E+00 0.5501869E+00 0.3882276E+01 0.1359816E+00 0.1334853E+00 -0.1653614E+00 -0.3187609E-01
48 2.674823 -0.614559 -0.678513 0.1357800E+00 0.5253675E+00 0.9578070E+00 0.4704819E+01 0.6897826E-01 0.1905512E+00 -0.2497605E+00 -0.5920933E-01
49 2.581126 -0.641441 0.663234 0.1383885E+00 0.5404756E+00 0.1008282E+01 0.4720670E+01 0.5260473E-01 0.1963879E+00 -0.2576569E+00 -0.6126898E-01
50 -1.790852 2.800309 -0.708613 0.1306586E+00 0.4964252E+00 0.8490858E+00 0.4670062E+01 0.4568150E-01 0.1793349E+00 -0.2345635E+00 -0.5522858E-01
51 -0.039022 -4.093579 1.601810 0.2116901E+00 0.7741704E+00 0.2360615E+01 0.6692847E+01 0.8881402E-02 0.3449202E+00 -0.4962979E+00 -0.1513776E+00
52 0.868293 -3.164706 0.886792 0.1248175E+00 0.4999138E+00 0.8140821E+00 0.4297117E+01 0.2588780E-01 0.1728268E+00 -0.2206751E+00 -0.4784835E-01
53 0.741128 3.153252 -0.293444 0.5550583E-01 0.2188059E+00 0.1282096E+00 0.2543618E+01 0.4379371E-01 0.5965759E-01 -0.6461370E-01 -0.4956114E-02
54 0.911588 3.185562 1.050430 0.1112648E+00 0.4403384E+00 0.6316930E+00 0.4028003E+01 0.2306991E-01 0.1472933E+00 -0.1845019E+00 -0.3720866E-01
55 -2.625198 -0.993608 -0.267903 0.1325096E+00 0.5812090E+00 0.1037322E+01 0.4083442E+01 0.1182613E-01 0.1957571E+00 -0.2462119E+00 -0.5045480E-01
56 2.462827 0.823672 0.672820 0.1028141E+00 0.4109302E+00 0.5274457E+00 0.3783842E+01 0.7646192E-01 0.1332756E+00 -0.1638187E+00 -0.3054310E-01
57 2.163638 -2.115898 0.535282 0.1282857E+00 0.5317589E+00 0.9134353E+00 0.4228587E+01 0.2978475E-01 0.1823177E+00 -0.2316956E+00 -0.4937795E-01
58 3.660883 -1.662488 0.106417 0.1991066E+00 0.7267099E+00 0.2072062E+01 0.6437661E+01 0.5589748E-02 0.3160480E+00 -0.4504185E+00 -0.1343705E+00
59 -3.366273 -2.091952 0.534023 0.1871326E+00 0.6995571E+00 0.1846149E+01 0.6030763E+01 0.5560834E-03 0.2923788E+00 -0.4098684E+00 -0.1174895E+00
60 -1.594842 -1.940102 0.158475 0.1070836E+00 0.4141286E+00 0.5645418E+00 0.4018056E+01 0.1051754E+00 0.1383544E+00 -0.1731767E+00 -0.3482229E-01
61 -0.374458 -2.701531 0.564524 0.1483198E+00 0.5118731E+00 0.1032184E+01 0.5594776E+01 0.8219942E-01 0.2046378E+00 -0.2813074E+00 -0.7666956E-01
62 -2.951018 -2.301805 -1.020843 0.1874050E+00 0.7017842E+00 0.1855835E+01 0.6026220E+01 0.7746962E-03 0.2931768E+00 -0.4109075E+00 -0.1177307E+00
63 -2.101971 1.710562 -1.644817 0.2045479E+00 0.7573816E+00 0.2210193E+01 0.6460858E+01 0.7954628E-02 0.3301192E+00 -0.4708930E+00 -0.1407738E+00
64 1.328744 -3.805892 -1.064651 0.2999822E-01 0.9357064E-01 0.3255885E-01 0.2132878E+01 0.6378411E-01 0.2391072E-01 -0.2442878E-01 -0.5180611E-03
65 0.486536 4.567511 0.318368 0.1809639E+00 0.7076167E+00 0.1794317E+01 0.5638129E+01 0.1754143E-01 0.2841709E+00 -0.3914375E+00 -0.1072667E+00
66 1.825153 -3.176087 -1.437039 0.3274836E+00 -0.1594488E+01 0.5738972E+01 -0.6724209E+01 0.5220384E-02 0.1809883E+00 -0.7605986E+00 -0.5796103E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
31 -1.526597 -2.764858 0.270296 0.4131959E-01 0.1611638E+00 0.2582064E-01 0.2111571E+01 -0.1753788E+01 0.4104016E-01 -0.4178938E-01 -0.7492182E-03
33 -0.865702 2.810746 0.065703 0.3655595E-01 0.1412302E+00 0.1850478E-01 0.1964637E+01 -0.1629864E+01 0.3509946E-01 -0.3489136E-01 0.2080962E-03
35 1.189024 2.868865 0.203092 0.3395836E-01 0.1125710E+00 0.1236245E-01 0.2179872E+01 -0.1691376E+01 0.2898644E-01 -0.2983013E-01 -0.8436829E-03
37 1.429711 -3.260117 -0.400243 0.1355796E-01 0.5296089E-01 0.2273194E-02 0.1003032E+01 -0.1466064E+01 0.1104021E-01 -0.8840198E-02 0.2200013E-02
38 2.546540 0.256709 0.006346 0.4069502E-01 0.1386077E+00 0.2294027E-01 0.2393654E+01 -0.2251525E+01 0.3692540E-01 -0.3919887E-01 -0.2273475E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 58 1 10 1.816114 1.816133 23
2 46 2 5 1.848830 1.848836 22
3 54 2 13 2.043354 2.043530 24
4 65 2 14 1.851081 1.851088 22
5 53 2 20 2.335262 2.335763 27
6 34 2 21 2.030027 2.030126 25
7 32 2 27 2.270424 2.270649 27
8 55 3 6 1.953786 1.953944 25
9 29 3 12 1.986397 1.986476 23
10 51 4 7 1.792871 1.792885 23
11 30 4 15 1.907392 1.907556 23
12 52 4 16 1.995691 1.996012 23
13 36 4 22 1.805462 1.805481 22
14 61 4 25 1.945430 1.945490 23
15 45 6 15 2.136634 2.136785 25
16 59 6 18 1.840098 1.840105 22
17 62 6 23 1.839556 1.839563 22
18 60 6 25 2.065153 2.065316 25
19 43 8 13 1.980893 1.980985 23
20 39 8 17 2.060971 2.061150 25
21 40 8 19 1.830349 1.830358 22
22 42 8 20 1.875599 1.875627 22
23 56 8 26 2.076619 2.076757 25
24 47 9 10 2.077252 2.077845 25
25 66 9 28 0.989095 0.989150 18
26 57 10 16 1.978819 1.979237 23
27 48 10 17 1.968033 1.968119 25
28 49 10 26 1.960742 1.960825 23
29 44 11 12 1.807412 1.807423 22
30 50 12 21 1.987294 1.987404 23
31 63 12 24 1.806440 1.806470 22
32 41 12 27 1.859773 1.859794 22
33 64 22 28 1.901330 1.905807 26

Timing

Factor
Cpu 14856.60
System 470.11
Elapsed 15797.94


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