GENERAL INFO

Title: /SiTaW Si01Ta01W04O19-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115369
Program: ADF 2019
Author: Buils, Jordi
Formula: HO19SiTaW4
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: -4
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 0.03
Elapsed 0.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.60
System 0.02
Elapsed 0.66

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 1.32
System 0.05
Elapsed 1.41

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 -178.0273 eV
Kinetic Energy 202.3147 eV
Coulomb (Steric+OrbInt) Energy -25.8229 eV
XC Energy -205.3212 eV
Solvation -22.7861 eV
Total Bonding Energy -229.6429 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000037756
Orthogonalized Fragments: 0.00027723395693
SCF: 0.00021185844846

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
-6.53603337 -2.14806130 6.72696840 9.62216209

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.37909628 18.88193751 16.15204664 -36.20042185 2.62857627 68.57951813

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.035603 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.246 38.298 111.925 197.469
Internal Energy (kcal.mol-1): 0.889 0.889 64.003 65.781
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 97.816 103.778
G (kJ.mol-1 // kcal.mol-1) -22125.8 // -5288.2

QTAIM

Geometry in the CP search

Atom x y z
O -2.922964 2.549612 1.590177
O 2.102651 1.394328 -0.279380
O 1.264268 -2.861349 1.960567
O -1.544238 -0.792196 1.378977
O 1.578545 3.928695 1.007367
O -3.633417 3.056354 -1.027928
O 4.199154 -0.573285 -0.221253
O -1.008088 -3.015424 -0.041787
O 1.027412 -4.927404 0.085845
O -0.933950 3.439835 -0.571613
O -2.550677 0.522340 -0.637609
O 0.629866 -0.850532 0.023359
O -3.723423 -2.111996 -0.276614
O -1.726551 -1.486693 -2.170348
O 2.199374 -2.568414 -0.875702
O 1.450328 3.616912 -1.769897
O 0.793406 -0.118990 2.664701
O 2.657042 -0.269073 -2.690132
O -0.339110 1.546803 0.839563
W 0.863986 -3.188391 0.267254
W 0.962046 2.875714 -0.248119
W -2.127167 -1.431043 -0.457074
W -2.377770 2.302138 -0.056776
Ta 2.536457 -0.497384 -0.911567
Si -0.093415 -0.021738 1.265314
H 1.100337 -1.059418 2.726175

Total CPs

Type CP Number
3,-3 26
3,-1 31
3,+1 6

CP type: (3,-3) Atom

CP # x y z rho
1 -2.922964 2.549612 1.590177 0.3192656E+03
2 2.102651 1.394328 -0.279380 0.3188094E+03
3 1.264268 -2.861349 1.960567 0.3192141E+03
4 -1.544238 -0.792196 1.378977 0.3187865E+03
5 1.578545 3.928695 1.007367 0.3192656E+03
6 -3.633417 3.056354 -1.027928 0.3192466E+03
7 4.199154 -0.573285 -0.221253 0.3191046E+03
8 -1.008088 -3.015424 -0.041787 0.3188633E+03
9 1.027412 -4.927404 0.085845 0.3192477E+03
10 -0.933950 3.439835 -0.571613 0.3189299E+03
11 -2.550677 0.522340 -0.637609 0.3188159E+03
12 0.629866 -0.850532 0.023359 0.3186876E+03
13 -3.723423 -2.111996 -0.276614 0.3192956E+03
14 -1.726551 -1.486693 -2.170348 0.3192631E+03
15 2.199374 -2.568414 -0.875702 0.3189386E+03
16 1.450328 3.616912 -1.769897 0.3192379E+03
17 0.793406 -0.118990 2.664701 0.3185893E+03
18 2.657042 -0.269073 -2.690132 0.3191176E+03
19 -0.339110 1.546803 0.839563 0.3186634E+03
20 0.863986 -3.188391 0.267254 0.4361416E+07
21 0.962046 2.875714 -0.248119 0.4361416E+07
22 -2.127167 -1.431043 -0.457074 0.4361415E+07
23 -2.377770 2.302138 -0.056776 0.4361416E+07
24 2.536457 -0.497384 -0.911567 0.3882647E+07
25 -0.093415 -0.021738 1.265314 0.1943402E+04
26 1.100337 -1.059418 2.726175 0.4478467E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
27 -1.326604 1.888895 0.401967 0.5307612E-01 0.2077517E+00 0.1116965E+00 0.2486378E+01 0.1514500E-01 0.5614818E-01 -0.6035842E-01 -0.4210247E-02
28 -2.461013 1.345929 -0.352403 0.1623396E+00 0.6670519E+00 0.1477243E+01 0.4990696E+01 0.3593526E-01 0.2498859E+00 -0.3330087E+00 -0.8312289E-01
31 1.127225 -1.681530 2.393051 0.2438111E-01 0.8188029E-01 0.2240291E-01 0.1725266E+01 0.6522323E-01 0.1953277E-01 -0.1859547E-01 0.9373034E-03
33 0.293781 2.163618 0.316386 0.8444637E-01 0.3377528E+00 0.3364857E+00 0.3316265E+01 0.6575940E-01 0.1029620E+00 -0.1214859E+00 -0.1852384E-01
34 -0.046889 3.154086 -0.407638 0.1230107E+00 0.4695637E+00 0.7588466E+00 0.4465018E+01 0.5893576E-01 0.1656194E+00 -0.2138479E+00 -0.4822846E-01
35 -3.054973 2.710241 -0.580988 0.2308972E+00 0.8706476E+00 0.2913768E+01 0.6878101E+01 0.1921337E-01 0.3946247E+00 -0.5715875E+00 -0.1769628E+00
36 -0.694178 -0.339305 1.308470 0.1418557E+00 0.7556068E+00 0.1706354E+01 0.3518805E+01 0.2556275E-01 0.2367192E+00 -0.2845366E+00 -0.4781746E-01
38 0.274773 -0.074389 1.839556 0.1390545E+00 0.7043349E+00 0.1585153E+01 0.3651536E+01 0.8987654E-01 0.2245518E+00 -0.2730200E+00 -0.4846811E-01
39 1.296868 3.446969 0.430606 0.2359152E+00 0.8341724E+00 0.2909371E+01 0.7440759E+01 0.8327475E-02 0.3976486E+00 -0.5867540E+00 -0.1891055E+00
40 1.221750 3.274893 -1.071992 0.2288586E+00 0.8621596E+00 0.2868188E+01 0.6843912E+01 0.2191070E-01 0.3895493E+00 -0.5635586E+00 -0.1740094E+00
41 2.346143 -1.581234 -0.879616 0.9447345E-01 0.3906847E+00 0.4727991E+00 0.3456499E+01 0.3839399E-01 0.1213808E+00 -0.1450905E+00 -0.2370966E-01
42 3.430859 -0.538666 -0.540058 0.2067866E+00 0.7674604E+00 0.2276786E+01 0.6492738E+01 0.2418492E-01 0.3355317E+00 -0.4791983E+00 -0.1436666E+00
43 -1.597745 2.898136 -0.320550 0.1570941E+00 0.5865049E+00 0.1272513E+01 0.5373712E+01 0.6253238E-01 0.2290720E+00 -0.3115178E+00 -0.8244578E-01
45 -0.131192 -3.078754 0.099541 0.1547659E+00 0.6139353E+00 0.1290024E+01 0.5007442E+01 0.5630604E-01 0.2304161E+00 -0.3073484E+00 -0.7693227E-01
46 -2.673052 2.436647 0.834915 0.2350898E+00 0.8432376E+00 0.2932634E+01 0.7317896E+01 0.1357090E-02 0.3976531E+00 -0.5844969E+00 -0.1868437E+00
47 0.213434 -0.360519 0.755096 0.1364268E+00 0.7218093E+00 0.1565705E+01 0.3451623E+01 0.2616372E-01 0.2241104E+00 -0.2677685E+00 -0.4365811E-01
48 0.952296 -4.126958 0.169033 0.2315917E+00 0.8749001E+00 0.2936123E+01 0.6879019E+01 0.1378147E-01 0.3965856E+00 -0.5744462E+00 -0.1778606E+00
49 -1.517418 -2.254693 -0.230689 0.1273377E+00 0.5016725E+00 0.8474110E+00 0.4427121E+01 0.1101897E-01 0.1761523E+00 -0.2268864E+00 -0.5073415E-01
51 1.541456 -0.666444 -0.411599 0.8244501E-01 0.3531151E+00 0.3524246E+00 0.3047691E+01 0.1120473E+00 0.1036936E+00 -0.1191084E+00 -0.1541481E-01
52 -2.991494 -1.800161 -0.360934 0.2393853E+00 0.8558880E+00 0.3027766E+01 0.7430626E+01 0.1884066E-01 0.4076390E+00 -0.6013059E+00 -0.1936670E+00
53 0.732780 -1.977759 0.157548 0.5267072E-01 0.2041609E+00 0.1070647E+00 0.2497982E+01 0.3540028E-01 0.5527642E-01 -0.5951261E-01 -0.4236186E-02
54 1.080408 -3.009667 1.181829 0.2239905E+00 0.8111392E+00 0.2650280E+01 0.7018327E+01 0.1133188E-01 0.3723916E+00 -0.5419983E+00 -0.1696067E+00
55 2.294890 0.499582 -0.581673 0.1047843E+00 0.4652883E+00 0.6395460E+00 0.3449195E+01 0.2377749E-01 0.1444176E+00 -0.1725132E+00 -0.2809556E-01
56 1.559697 2.074415 -0.270813 0.1682717E+00 0.6800137E+00 0.1579267E+01 0.5197336E+01 0.6738157E-02 0.2605964E+00 -0.3511894E+00 -0.9059301E-01
57 -1.905968 -1.457620 -1.381951 0.2302490E+00 0.8623602E+00 0.2887989E+01 0.6911742E+01 0.3191359E-01 0.3920772E+00 -0.5685643E+00 -0.1764871E+00
58 -1.798714 -1.083285 0.502210 0.1174253E+00 0.4524965E+00 0.6685371E+00 0.4288127E+01 0.9308589E-02 0.1562645E+00 -0.1994049E+00 -0.4314039E-01
59 -2.339104 -0.394959 -0.537099 0.1175141E+00 0.4845732E+00 0.7413403E+00 0.4009317E+01 0.3169915E-01 0.1617125E+00 -0.2022817E+00 -0.4056921E-01
60 -0.189010 0.627502 1.085460 0.1416587E+00 0.7590080E+00 0.1745963E+01 0.3494934E+01 0.2124868E-01 0.2370298E+00 -0.2843076E+00 -0.4727778E-01
61 1.574667 -2.844344 -0.341455 0.1761823E+00 0.6540355E+00 0.1615062E+01 0.5833763E+01 0.5573289E-01 0.2679846E+00 -0.3724603E+00 -0.1044757E+00
62 2.602751 -0.374909 -1.869106 0.2092716E+00 0.7691690E+00 0.2316863E+01 0.6608585E+01 0.2046015E-01 0.3399915E+00 -0.4876907E+00 -0.1476992E+00
63 1.029908 -0.848771 2.710457 0.3237935E+00 -0.1659605E+01 0.5812267E+01 -0.6339503E+01 0.5054496E-02 0.1617771E+00 -0.7384556E+00 -0.5766784E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
29 -1.425734 0.501526 0.364936 0.1328460E-01 0.5479960E-01 0.2208413E-02 0.9370217E+00 -0.1355222E+01 0.1127278E-01 -0.8845668E-02 0.2427116E-02
30 -0.596617 -1.535465 -0.063128 0.1858824E-01 0.6635599E-01 0.4284556E-02 0.1354556E+01 -0.1779854E+01 0.1480445E-01 -0.1301991E-01 0.1784545E-02
32 0.923674 0.700284 0.264647 0.1382659E-01 0.5673754E-01 0.2592323E-02 0.9673892E+00 -0.1455888E+01 0.1174323E-01 -0.9302069E-02 0.2441158E-02
37 0.815365 -1.426435 1.584543 0.1124985E-01 0.4398912E-01 0.1466942E-02 0.8848018E+00 -0.1392990E+01 0.8953255E-02 -0.6909230E-02 0.2044024E-02
44 -0.851212 2.385996 0.130698 0.3593796E-01 0.1496231E+00 0.2976903E-01 0.1802479E+01 -0.3679605E+01 0.3617437E-01 -0.3494297E-01 0.1231404E-02
50 1.536472 -1.568429 -0.426083 0.3358491E-01 0.1349983E+00 0.2489517E-01 0.1784535E+01 -0.4097000E+01 0.3253761E-01 -0.3132563E-01 0.1211975E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 46 1 10 1.752408 1.752445 21
2 54 2 5 1.770450 1.770509 23
3 45 2 13 1.905279 1.905733 23
4 48 2 14 1.756071 1.756081 22
5 53 2 18 2.362177 2.362716 27
6 61 2 21 1.863861 1.864103 22
7 56 3 4 1.869882 1.870228 22
8 55 3 12 2.041182 2.041410 25
9 39 4 7 1.750738 1.750809 23
10 34 4 16 2.004416 2.005300 25
11 40 4 22 1.761705 1.761755 21
12 33 4 25 2.154545 2.155281 25
13 31 5 26 1.964684 1.986718 26
14 58 6 8 2.029535 2.030383 24
15 36 6 15 1.646636 1.646670 20
16 49 8 13 1.983699 1.984477 23
17 59 8 17 2.006902 2.007485 24
18 52 8 19 1.744792 1.744843 21
19 57 8 20 1.760369 1.760454 21
20 35 9 10 1.757449 1.757462 21
21 43 10 16 1.908933 1.909427 23
22 28 10 17 1.880145 1.880647 23
23 27 10 25 2.351614 2.352358 27
24 42 11 12 1.801904 1.801924 23
25 51 12 18 2.152646 2.153164 25
26 41 12 21 2.098589 2.099078 25
27 62 12 24 1.797209 1.797247 22
28 47 15 18 1.659063 1.659206 20
29 38 15 23 1.659576 1.659881 20
30 60 15 25 1.643761 1.643916 20
31 63 23 26 0.991156 0.991265 19

Timing

Factor
Cpu 11639.08
System 419.33
Elapsed 12466.48


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