GENERAL INFO

Title: /Ta Ta05O16-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115912
Program: ADF 2019
Author: Buils, Jordi
Formula: HO16Ta5
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 0.32
System 0.03
Elapsed 0.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.22
System 0.02
Elapsed 1.29

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.42
System 0.02
Elapsed 0.48

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -136.7142 eV
Kinetic Energy 177.9261 eV
Coulomb (Steric+OrbInt) Energy -1.4725 eV
XC Energy -191.9839 eV
Solvation -54.5639 eV
Total Bonding Energy -206.8085 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000023559
Orthogonalized Fragments: 0.00015751408775
SCF: 0.00014802985891

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
0.49992966 -2.05914855 -2.44107303 3.23246964

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.73924640 -0.28669575 -0.32325253 4.39209433 5.64702657 -1.65284793

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.589369 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.028 37.019 96.202 180.249
Internal Energy (kcal.mol-1): 0.889 0.889 51.779 53.556
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 86.927 92.888
G (kJ.mol-1 // kcal.mol-1) -19952.3 // -4768.7

QTAIM

Geometry in the CP search

Atom x y z
Ta 2.465734 0.186081 -0.033097
Ta -2.487692 -0.079102 -0.032578
Ta -0.084267 1.320380 -1.940474
Ta -0.054711 0.808527 2.082593
Ta 0.104649 -2.161328 0.058804
O -0.028579 0.200233 -0.183285
O 4.274951 0.294702 -0.064027
O -4.298592 -0.164818 -0.063978
O 1.930034 1.298790 -1.515701
O -2.081180 0.536044 1.716002
O 2.106614 -1.681630 -0.148921
O -1.936082 -1.899842 -0.150812
O -0.175350 3.101252 -2.344049
O -0.152699 2.595477 1.688738
O -0.031542 0.325252 -3.470444
O -0.048285 0.747090 3.910811
O 0.111204 -2.231092 -2.008481
O 0.064924 -1.405788 1.821305
O 0.200791 -3.946214 0.367987
O -2.084151 1.090395 -1.515704
O 1.989200 0.757190 1.712159
H 0.064273 -1.381762 -2.513633

Total CPs

Type CP Number
3,-3 22
3,+1 8
3,-1 29

CP type: (3,-3) Atom

CP # x y z rho
1 2.465734 0.186081 -0.033097 0.3882649E+07
2 -2.487692 -0.079102 -0.032578 0.3882649E+07
3 -0.084267 1.320380 -1.940474 0.3882648E+07
4 -0.054711 0.808527 2.082593 0.3882647E+07
5 0.104649 -2.161328 0.058804 0.3882647E+07
6 -0.028579 0.200233 -0.183285 0.3188126E+03
7 4.274951 0.294702 -0.064027 0.3190636E+03
8 -4.298592 -0.164818 -0.063978 0.3190631E+03
9 1.930034 1.298790 -1.515701 0.3188592E+03
10 -2.081180 0.536044 1.716002 0.3188773E+03
11 2.106614 -1.681630 -0.148921 0.3188812E+03
12 -1.936082 -1.899842 -0.150812 0.3188813E+03
13 -0.175350 3.101252 -2.344049 0.3190328E+03
14 -0.152699 2.595477 1.688738 0.3190306E+03
15 -0.031542 0.325252 -3.470444 0.3190509E+03
16 -0.048285 0.747090 3.910811 0.3190187E+03
17 0.111204 -2.231092 -2.008481 0.3186300E+03
18 0.064924 -1.405788 1.821305 0.3189068E+03
19 0.200791 -3.946214 0.367987 0.3190550E+03
20 -2.084151 1.090395 -1.515704 0.3188598E+03
21 1.989200 0.757190 1.712159 0.3188769E+03
22 0.064273 -1.381762 -2.513633 0.4567578E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
23 1.018110 -0.730640 -0.124266 0.2311014E-01 0.6959986E-01 0.6414904E-02 0.1856418E+01 -0.3063769E+01 0.1698358E-01 -0.1656719E-01 0.4163862E-03
24 1.160394 0.571487 -0.626196 0.2911989E-01 0.1032566E+00 0.1195449E-01 0.1839410E+01 -0.2075768E+01 0.2512322E-01 -0.2443231E-01 0.6909164E-03
27 -0.948345 -0.851357 -0.124425 0.2346729E-01 0.7093631E-01 0.6650021E-02 0.1868600E+01 -0.3035781E+01 0.1734570E-01 -0.1695732E-01 0.3883774E-03
30 -1.239291 0.453764 -0.637869 0.2967055E-01 0.1052756E+00 0.1255721E-01 0.1861351E+01 -0.2112001E+01 0.2571071E-01 -0.2510253E-01 0.6081823E-03
31 -1.021583 0.360924 0.773750 0.2381245E-01 0.7326677E-01 0.7334011E-02 0.1853729E+01 -0.3386074E+01 0.1787016E-01 -0.1742363E-01 0.4465337E-03
34 0.015734 -0.531079 -1.720040 0.9093880E-02 0.2893783E-01 0.7693796E-03 0.9434726E+00 -0.1632336E+01 0.5960557E-02 -0.4686656E-02 0.1273900E-02
36 0.963211 0.462409 0.756509 0.2347399E-01 0.7205213E-01 0.7120781E-02 0.1840537E+01 -0.3462014E+01 0.1753430E-01 -0.1705556E-01 0.4787340E-03
45 0.002416 -0.295960 1.041997 0.2784952E-01 0.9867007E-01 0.1079987E-01 0.1786997E+01 -0.2049964E+01 0.2379181E-01 -0.2291610E-01 0.8757072E-03

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
25 1.154474 -1.894741 -0.049908 0.1027412E+00 0.4160750E+00 0.5507835E+00 0.3732638E+01 0.2404213E-01 0.1340566E+00 -0.1640944E+00 -0.3003781E-01
26 3.436293 0.244423 -0.049663 0.1998871E+00 0.7654033E+00 0.2165427E+01 0.6152203E+01 0.1375090E-02 0.3237721E+00 -0.4561933E+00 -0.1324212E+00
28 1.182597 0.185269 -0.105670 0.3921500E-01 0.1517725E+00 0.5342789E-01 0.2055136E+01 0.4280063E-01 0.3829179E-01 -0.3864046E-01 -0.3486696E-03
29 -1.220524 0.056779 -0.105354 0.4093009E-01 0.1592504E+00 0.5966947E-01 0.2103475E+01 0.3606927E-01 0.4049919E-01 -0.4118579E-01 -0.6865981E-03
32 -1.116371 0.657936 1.876146 0.9995086E-01 0.4102819E+00 0.5271402E+00 0.3615555E+01 0.1354298E-01 0.1301885E+00 -0.1578066E+00 -0.2761805E-01
33 -1.133872 1.192471 -1.706283 0.1060284E+00 0.4304331E+00 0.5924394E+00 0.3802577E+01 0.2513019E-01 0.1399370E+00 -0.1722657E+00 -0.3232870E-01
35 -0.133160 2.276394 -2.154841 0.1928191E+00 0.7310965E+00 0.1989983E+01 0.6065807E+01 0.1145302E-01 0.3066282E+00 -0.4304823E+00 -0.1238541E+00
37 -3.459103 -0.124978 -0.049427 0.1996164E+00 0.7661929E+00 0.2163666E+01 0.6132001E+01 0.1446731E-02 0.3234611E+00 -0.4553740E+00 -0.1319129E+00
38 0.156195 -3.118382 0.224940 0.1991512E+00 0.7708158E+00 0.2170070E+01 0.6071568E+01 0.5761150E-02 0.3234718E+00 -0.4542397E+00 -0.1307679E+00
39 0.106450 -2.168536 -1.030754 0.1047017E+00 0.4231042E+00 0.5753241E+00 0.3788106E+01 0.5173685E-01 0.1372992E+00 -0.1688223E+00 -0.3152312E-01
40 0.029833 -0.768591 -2.808947 0.2744461E-01 0.8099746E-01 0.2453154E-01 0.2124402E+01 0.6736123E-01 0.2066921E-01 -0.2108906E-01 -0.4198452E-03
41 0.082918 -1.748228 0.992434 0.1537928E+00 0.6000865E+00 0.1262371E+01 0.5069433E+01 0.3538311E-01 0.2267685E+00 -0.3035154E+00 -0.7674689E-01
42 2.171910 0.774024 -0.820266 0.1475955E+00 0.5783748E+00 0.1158436E+01 0.4911254E+01 0.5742309E-01 0.2147519E+00 -0.2849100E+00 -0.7015815E-01
43 2.203493 0.490831 0.894959 0.1597965E+00 0.6232938E+00 0.1374177E+01 0.5202343E+01 0.4909739E-01 0.2389901E+00 -0.3221568E+00 -0.8316668E-01
44 -0.107224 1.765967 1.869184 0.1904914E+00 0.7406347E+00 0.1986745E+01 0.5867704E+01 0.8735059E-02 0.3045152E+00 -0.4238717E+00 -0.1193565E+00
46 0.973605 1.301852 -1.706242 0.1055861E+00 0.4293430E+00 0.5881095E+00 0.3785762E+01 0.2449390E-01 0.1392818E+00 -0.1712278E+00 -0.3194601E-01
47 -0.055034 0.733573 -1.016974 0.1018077E+00 0.4025505E+00 0.5132116E+00 0.3799797E+01 0.7689200E-01 0.1308255E+00 -0.1610134E+00 -0.3018789E-01
48 -0.041721 0.504927 0.904601 0.5377818E-01 0.2185358E+00 0.1247955E+00 0.2416021E+01 0.1805237E-01 0.5842209E-01 -0.6221024E-01 -0.3788145E-02
49 1.016901 0.773836 1.874103 0.9976245E-01 0.4099261E+00 0.5255450E+00 0.3607332E+01 0.1357434E-01 0.1299352E+00 -0.1573888E+00 -0.2745363E-01
50 -0.051214 0.774562 3.062317 0.1916273E+00 0.7407736E+00 0.2001566E+01 0.5925021E+01 0.1837357E-01 0.3063414E+00 -0.4274894E+00 -0.1211480E+00
51 -2.263848 0.539920 -0.819994 0.1469874E+00 0.5754356E+00 0.1147034E+01 0.4902489E+01 0.5845254E-01 0.2134504E+00 -0.2830418E+00 -0.6959147E-01
52 -2.262859 0.250041 0.897233 0.1596236E+00 0.6221078E+00 0.1369962E+01 0.5202864E+01 0.4968593E-01 0.2385489E+00 -0.3215708E+00 -0.8302194E-01
53 -0.056007 0.787055 -2.761967 0.1942065E+00 0.7197354E+00 0.1986440E+01 0.6235626E+01 0.7894125E-02 0.3069559E+00 -0.4339780E+00 -0.1270221E+00
54 -0.967176 -2.009300 -0.050913 0.1030456E+00 0.4170329E+00 0.5539982E+00 0.3742472E+01 0.2342055E-01 0.1345361E+00 -0.1648139E+00 -0.3027784E-01
55 0.007806 -0.347883 1.938065 0.7079504E-01 0.2823823E+00 0.2317246E+00 0.2956518E+01 0.1382312E-01 0.8184989E-01 -0.9310421E-01 -0.1125432E-01
56 2.265817 -0.807147 -0.093975 0.1564148E+00 0.6120495E+00 0.1314696E+01 0.5112377E+01 0.4730957E-01 0.2323844E+00 -0.3117564E+00 -0.7937203E-01
57 0.035817 -0.938906 -0.084064 0.5037776E-01 0.2041638E+00 0.1046919E+00 0.2319347E+01 0.1039096E-01 0.5375758E-01 -0.5647421E-01 -0.2716633E-02
58 -2.185442 -1.046355 -0.094781 0.1561839E+00 0.6107100E+00 0.1309888E+01 0.5110994E+01 0.4777999E-01 0.2318407E+00 -0.3110038E+00 -0.7916314E-01
59 0.074989 -1.575591 -2.396740 0.3260237E+00 -0.1595299E+01 0.5708881E+01 -0.6670928E+01 0.3386416E-02 0.1775387E+00 -0.7539022E+00 -0.5763635E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 28 1 6 2.498870 2.498991 29
2 26 1 7 1.812739 1.812741 23
3 42 1 9 1.929562 1.929708 23
4 56 1 11 1.905446 1.905572 23
5 43 1 21 1.897148 1.897264 23
6 29 2 6 2.479512 2.479628 28
7 37 2 8 1.813199 1.813203 22
8 52 2 10 1.897680 1.897798 23
9 58 2 12 1.906134 1.906263 23
10 51 2 20 1.931381 1.931528 23
11 47 3 6 2.084597 2.084658 25
12 46 3 9 2.058715 2.058979 25
13 35 3 13 1.828297 1.828312 23
14 53 3 15 1.825889 1.825940 22
15 33 3 20 2.057391 2.057655 25
16 48 4 6 2.346254 2.346513 27
17 32 4 10 2.077308 2.077659 25
18 44 4 14 1.832461 1.832472 22
19 50 4 16 1.829262 1.829266 22
20 55 4 18 2.232886 2.233105 27
21 49 4 21 2.077843 2.078192 25
22 57 5 6 2.377672 2.378041 27
23 25 5 11 2.069087 2.069390 25
24 54 5 12 2.068066 2.068369 25
25 39 5 17 2.068472 2.069790 25
26 41 5 18 1.918027 1.918228 23
27 38 5 19 1.814017 1.814030 22
28 40 15 22 1.959225 1.962969 25
29 59 17 22 0.989314 0.989367 17

Timing

Factor
Cpu 2636.85
System 316.38
Elapsed 3073.93


Report data Creative Commons License
This HTML file Creative Commons License