GENERAL INFO

Title: /Ta Ta04O13-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115911
Program: ADF 2019
Author: Buils, Jordi
Formula: O13Ta4
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 1.21
System 0.03
Elapsed 1.28

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.42
System 0.03
Elapsed 0.48

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -102.7635 eV
Kinetic Energy 144.7366 eV
Coulomb (Steric+OrbInt) Energy 6.2267 eV
XC Energy -158.6004 eV
Solvation -56.5438 eV
Total Bonding Energy -166.9444 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000018993
Orthogonalized Fragments: 0.00010699159522
SCF: 0.00011440777695

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
-1.13749171 -110.68918665 -149.83171721 186.28723362

Quadrupole moment

XX YY ZZ XY XZ YZ
478.61814201 -44.14896353 -7.12954208 -27.20280233 -634.76033280 -451.41533968

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.005686 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 46.371 36.170 62.061 144.603
Internal Energy (kcal.mol-1): 0.889 0.889 33.129 34.906
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 59.090 65.051
G (kJ.mol-1 // kcal.mol-1) -16139.5 // -3857.4

QTAIM

Geometry in the CP search

Atom x y z
Ta 1.207091 4.613001 3.360527
Ta -0.104766 2.366170 6.981866
Ta -1.571790 2.872590 4.020529
Ta 0.487222 5.623613 6.468361
O -1.978985 1.404944 2.989512
O -1.031736 6.624077 6.563918
O -0.387871 3.707551 2.635392
O 0.280754 4.128800 7.782080
O 0.023400 3.853873 5.199888
O 2.633319 3.477175 3.451409
O -0.820690 1.594393 8.490737
O 1.539769 5.673039 1.893503
O 1.425543 1.425426 6.656720
O -1.546033 1.848134 5.742769
O 1.349502 6.044225 4.713778
O -3.075249 3.899400 4.077226
O 1.749221 6.515690 7.466398

Total CPs

Type CP Number
3,-3 17
3,-1 20
3,+1 4

CP type: (3,-3) Atom

CP # x y z rho
1 1.207091 4.613001 3.360527 0.3882649E+07
2 -0.104766 2.366170 6.981866 0.3882649E+07
3 -1.571790 2.872590 4.020529 0.3882648E+07
4 0.487222 5.623613 6.468361 0.3882648E+07
5 -1.978985 1.404944 2.989512 0.3190057E+03
6 -1.031736 6.624077 6.563918 0.3190323E+03
7 -0.387871 3.707551 2.635392 0.3188343E+03
8 0.280754 4.128800 7.782080 0.3188338E+03
9 0.023400 3.853873 5.199888 0.3187672E+03
10 2.633319 3.477175 3.451409 0.3190280E+03
11 -0.820690 1.594393 8.490737 0.3190038E+03
12 1.539769 5.673039 1.893503 0.3190027E+03
13 1.425543 1.425426 6.656720 0.3190286E+03
14 -1.546033 1.848134 5.742769 0.3188344E+03
15 1.349502 6.044225 4.713778 0.3188341E+03
16 -3.075249 3.899400 4.077226 0.3190312E+03
17 1.749221 6.515690 7.466398 0.3190054E+03

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
18 -2.380018 3.422959 4.050022 0.1960880E+00 0.7220029E+00 0.2017532E+01 0.6316735E+01 0.6927861E-02 0.3103630E+00 -0.4402253E+00 -0.1298623E+00
19 0.097086 3.304708 7.395341 0.1315451E+00 0.5212620E+00 0.9184089E+00 0.4497955E+01 0.6001260E-01 0.1845692E+00 -0.2388229E+00 -0.5425371E-01
20 -0.029308 3.132627 6.055340 0.5671338E-01 0.2287102E+00 0.1379386E+00 0.2522340E+01 0.2643145E-02 0.6215523E-01 -0.6713291E-01 -0.4977682E-02
22 -0.746927 3.392269 4.637795 0.7330697E-01 0.2980450E+00 0.2488922E+00 0.2968749E+01 0.6075863E-01 0.8654169E-01 -0.9857214E-01 -0.1203045E-01
25 0.357893 4.132973 2.986964 0.1321064E+00 0.5231492E+00 0.9264184E+00 0.4513643E+01 0.6131888E-01 0.1855794E+00 -0.2403715E+00 -0.5479210E-01
26 -0.866363 2.101125 6.319418 0.1327460E+00 0.5261065E+00 0.9366451E+00 0.4524546E+01 0.6154187E-01 0.1868675E+00 -0.2422083E+00 -0.5534085E-01
27 -0.489462 1.953738 7.790101 0.1863986E+00 0.7232349E+00 0.1894489E+01 0.5795239E+01 0.1157292E-01 0.2951775E+00 -0.4095462E+00 -0.1143687E+00
28 0.716444 1.860322 6.808468 0.1941671E+00 0.7179376E+00 0.1979634E+01 0.6249123E+01 0.7800741E-02 0.3065930E+00 -0.4337015E+00 -0.1271086E+00
30 0.941360 5.832782 5.536980 0.1231459E+00 0.4918647E+00 0.8042096E+00 0.4270388E+01 0.4962710E-01 0.1694963E+00 -0.2160265E+00 -0.4653016E-01
31 1.165290 6.100066 7.002821 0.1869281E+00 0.7177087E+00 0.1890756E+01 0.5867540E+01 0.9047301E-02 0.2950841E+00 -0.4107411E+00 -0.1156570E+00
32 -1.787904 2.084964 3.468126 0.1872504E+00 0.7161671E+00 0.1891916E+01 0.5897078E+01 0.8311089E-02 0.2953318E+00 -0.4116217E+00 -0.1162900E+00
33 -1.545890 2.336914 4.933795 0.1217705E+00 0.4876068E+00 0.7873733E+00 0.4227791E+01 0.4626997E-01 0.1671636E+00 -0.2124255E+00 -0.4526192E-01
34 1.973258 4.003869 3.408103 0.1941697E+00 0.7176712E+00 0.1979129E+01 0.6251584E+01 0.7814143E-02 0.3065528E+00 -0.4336878E+00 -0.1271350E+00
35 -0.936456 3.315968 3.298260 0.1217314E+00 0.4869925E+00 0.7856150E+00 0.4230859E+01 0.4775446E-01 0.1670153E+00 -0.2122824E+00 -0.4526715E-01
36 0.600967 4.212559 4.316132 0.5803445E-01 0.2341572E+00 0.1455887E+00 0.2560052E+01 0.6099451E-02 0.6400348E-01 -0.6946765E-01 -0.5464177E-02
37 0.378460 4.824322 7.152278 0.1227679E+00 0.4909626E+00 0.7996910E+00 0.4256373E+01 0.4974554E-01 0.1688988E+00 -0.2150569E+00 -0.4615812E-01
38 0.234427 4.704995 5.806057 0.7095034E-01 0.2895884E+00 0.2324880E+00 0.2893495E+01 0.5071375E-01 0.8317819E-01 -0.9395927E-01 -0.1078108E-01
39 1.383889 5.181656 2.574932 0.1862006E+00 0.7227007E+00 0.1890932E+01 0.5789263E+01 0.1140946E-01 0.2947794E+00 -0.4088837E+00 -0.1141043E+00
40 1.274297 5.365515 4.083564 0.1311762E+00 0.5200058E+00 0.9132821E+00 0.4487763E+01 0.6029020E-01 0.1839036E+00 -0.2378057E+00 -0.5390214E-01
41 -0.327752 6.162079 6.520666 0.1962058E+00 0.7218712E+00 0.2018826E+01 0.6324211E+01 0.7172128E-02 0.3105313E+00 -0.4405947E+00 -0.1300635E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
21 -0.051054 3.854822 3.908713 0.3181424E-01 0.1114140E+00 0.1720656E-01 0.1975647E+01 -0.3985915E+01 0.2774045E-01 -0.2762740E-01 0.1130533E-03
23 -0.665869 2.833313 5.601620 0.3161851E-01 0.1106011E+00 0.1676594E-01 0.1969802E+01 -0.3745431E+01 0.2751112E-01 -0.2737196E-01 0.1391626E-03
24 0.124652 3.843141 6.492866 0.3133305E-01 0.1092256E+00 0.1658979E-01 0.1964687E+01 -0.4038094E+01 0.2714568E-01 -0.2698496E-01 0.1607140E-03
29 0.712595 4.887371 4.835533 0.3158149E-01 0.1102232E+00 0.1706253E-01 0.1972701E+01 -0.4331740E+01 0.2743042E-01 -0.2730505E-01 0.1253758E-03

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 25 1 7 1.972198 1.972414 23
2 36 1 9 2.315307 2.315619 27
3 34 1 10 1.825510 1.825555 23
4 39 1 12 1.840249 1.840252 22
5 40 1 15 1.974835 1.975063 23
6 19 2 8 1.973786 1.974013 23
7 20 2 9 2.324894 2.325206 27
8 27 2 11 1.839804 1.839807 22
9 28 2 13 1.825532 1.825576 23
10 26 2 14 1.970018 1.970232 23
11 32 3 5 1.839236 1.839247 23
12 35 3 7 2.004352 2.004682 25
13 22 3 9 2.213241 2.213543 25
14 33 3 14 2.004067 2.004399 25
15 18 3 16 1.821522 1.821574 22
16 41 4 6 1.821344 1.821394 22
17 37 4 8 2.000739 2.001065 23
18 38 4 9 2.226238 2.226572 25
19 30 4 15 1.999750 2.000070 23
20 31 4 17 1.839707 1.839718 22

Timing

Factor
Cpu 1432.95
System 232.29
Elapsed 1743.05


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