GENERAL INFO

Title: /AsTaW As01Ta01W05O22-0H-iso-96
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114776
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO22TaW5
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 1.34
System 0.07
Elapsed 2.53

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.45
System 0.07
Elapsed 2.99

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.90
System 0.04
Elapsed 1.19

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.46
System 0.07
Elapsed 3.06

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -203.7879 eV
Kinetic Energy 235.7762 eV
Coulomb (Steric+OrbInt) Energy -40.4268 eV
XC Energy -224.8023 eV
Solvation -21.3995 eV
Total Bonding Energy -254.6403 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000035233
Orthogonalized Fragments: 0.00026989043695
SCF: 0.00023146575567

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
0.18730007 -8.98389676 7.90019545 11.96488907

Quadrupole moment

XX YY ZZ XY XZ YZ
6.35567194 -27.01722078 -43.71010329 10.31323911 63.30773359 -16.66891105

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.929892 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.844 39.577 130.299 217.721
Internal Energy (kcal.mol-1): 0.889 0.889 63.976 65.753
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 109.801 115.762
G (kJ.mol-1 // kcal.mol-1) -24563.1 // -5870.7

QTAIM

Geometry in the CP search

Atom x y z
W 0.007649 -2.346336 2.625662
W 2.847595 1.766139 -0.507647
W -1.464432 -2.485608 -0.845192
W -2.979162 0.315628 -2.186668
W 2.275937 0.166258 2.696558
O 1.643732 -1.598053 3.306178
O 0.327687 1.972499 -4.125590
O -3.676476 0.529066 -3.777375
O 3.411719 0.244337 -1.151644
O -2.439060 -1.507539 -2.264774
O -0.186327 -3.096086 -1.858440
O 0.548114 -0.404960 1.556544
O -1.622440 -0.488635 -0.171638
O 0.591346 1.132080 -0.740024
O -1.221401 1.850654 1.393803
O -2.663481 -3.743249 -0.676407
O -4.295704 0.571519 -1.059653
O 2.312890 1.537402 1.337268
O 2.058466 2.763770 -1.882124
O -0.397905 4.223402 -2.448775
O -1.743478 1.681189 -2.025591
O -1.324594 -1.686732 3.533561
O 1.990494 1.125704 4.120630
O -0.602874 -2.743498 0.872321
O 4.304354 2.704200 -0.247845
O 0.222603 -3.970791 3.239752
O 3.968499 -0.265126 2.686762
Ta 0.093023 2.497182 -2.429047
As -0.481474 0.642484 0.550093

Total CPs

Type CP Number
3,-3 29
3,-1 34
3,+1 6

CP type: (3,-3) Atom

CP # x y z rho
1 0.007649 -2.346336 2.625662 0.4361416E+07
2 2.847595 1.766139 -0.507647 0.4361416E+07
3 -1.464432 -2.485608 -0.845192 0.4361415E+07
4 -2.979162 0.315628 -2.186668 0.4361417E+07
5 2.275937 0.166258 2.696558 0.4361416E+07
6 1.643732 -1.598053 3.306178 0.3189307E+03
7 0.327687 1.972499 -4.125590 0.3191366E+03
8 -3.676476 0.529066 -3.777375 0.3192710E+03
9 3.411719 0.244337 -1.151644 0.3192969E+03
10 -2.439060 -1.507539 -2.264774 0.3188995E+03
11 -0.186327 -3.096086 -1.858440 0.3193266E+03
12 0.548114 -0.404960 1.556544 0.3189371E+03
13 -1.622440 -0.488635 -0.171638 0.3189720E+03
14 0.591346 1.132080 -0.740024 0.3189753E+03
15 -1.221401 1.850654 1.393803 0.3193068E+03
16 -2.663481 -3.743249 -0.676407 0.3193131E+03
17 -4.295704 0.571519 -1.059653 0.3192719E+03
18 2.312890 1.537402 1.337268 0.3188129E+03
19 2.058466 2.763770 -1.882124 0.3189100E+03
20 -0.397905 4.223402 -2.448775 0.3191263E+03
21 -1.743478 1.681189 -2.025591 0.3188076E+03
22 -1.324594 -1.686732 3.533561 0.3193165E+03
23 1.990494 1.125704 4.120630 0.3193236E+03
24 -0.602874 -2.743498 0.872321 0.3187687E+03
25 4.304354 2.704200 -0.247845 0.3192667E+03
26 0.222603 -3.970791 3.239752 0.3192879E+03
27 3.968499 -0.265126 2.686762 0.3193062E+03
28 0.093023 2.497182 -2.429047 0.3882647E+07
29 -0.481474 0.642484 0.550093 0.4276111E+05

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
30 -3.692749 0.454348 -1.577189 0.2353710E+00 0.8410132E+00 0.2915207E+01 0.7351884E+01 0.3529205E-02 0.3977952E+00 -0.5853370E+00 -0.1875419E+00
31 -2.310038 1.040606 -2.104947 0.1767206E+00 0.7200404E+00 0.1764518E+01 0.5326005E+01 0.8554872E-02 0.2797958E+00 -0.3795816E+00 -0.9978574E-01
32 -2.683903 -0.653450 -2.212817 0.1568479E+00 0.6127143E+00 0.1317495E+01 0.5130422E+01 0.5903196E-01 0.2330975E+00 -0.3130164E+00 -0.7991893E-01
33 -2.259782 -0.096527 -1.160495 0.3299596E-01 0.1239611E+00 0.3329380E-01 0.1886958E+01 0.2201403E+00 0.3040641E-01 -0.2982254E-01 0.5838696E-03
34 -1.981515 -1.946593 -1.580689 0.1291007E+00 0.5083189E+00 0.8722014E+00 0.4470517E+01 0.4431657E-01 0.1794052E+00 -0.2317306E+00 -0.5232543E-01
36 -2.115226 -3.166279 -0.753755 0.2392446E+00 0.8630482E+00 0.3051601E+01 0.7361760E+01 0.2770498E-01 0.4085728E+00 -0.6013835E+00 -0.1928107E+00
37 -1.021862 0.089326 0.203455 0.1596809E+00 0.3909792E+00 0.8684633E+00 0.8283510E+01 0.2237310E-01 0.2001082E+00 -0.3024716E+00 -0.1023634E+00
39 -0.842334 1.231639 0.961384 0.2070775E+00 0.5837991E+00 0.1679124E+01 0.8555349E+01 0.4032731E-02 0.3054084E+00 -0.4648671E+00 -0.1594586E+00
40 -0.873646 2.058464 -2.219154 0.1013783E+00 0.4594711E+00 0.6106354E+00 0.3305698E+01 0.1490036E-01 0.1398649E+00 -0.1648620E+00 -0.2499710E-01
42 0.015475 0.142342 1.034293 0.1536014E+00 0.3617084E+00 0.7773260E+00 0.8392925E+01 0.2752369E-01 0.1867760E+00 -0.2831250E+00 -0.9634894E-01
43 -0.714412 -1.990094 3.118952 0.2413929E+00 0.8599621E+00 0.3085777E+01 0.7499079E+01 0.4066426E-02 0.4120322E+00 -0.6090738E+00 -0.1970416E+00
44 1.368143 -0.107609 2.093096 0.8549928E-01 0.3396350E+00 0.3429209E+00 0.3366703E+01 0.8248076E-01 0.1042496E+00 -0.1235904E+00 -0.1934084E-01
45 0.125207 -3.223951 2.957621 0.2356337E+00 0.8868022E+00 0.3040785E+01 0.6985252E+01 0.2176563E-01 0.4059061E+00 -0.5901116E+00 -0.1842055E+00
46 -0.319637 -2.545251 1.688571 0.1536543E+00 0.6459609E+00 0.1357182E+01 0.4702347E+01 0.1964709E-01 0.2342240E+00 -0.3069577E+00 -0.7273376E-01
47 0.219536 2.216082 -3.343651 0.2126295E+00 0.7772618E+00 0.2390195E+01 0.6715604E+01 0.2146756E-01 0.3470346E+00 -0.4997537E+00 -0.1527191E+00
48 0.267199 -1.333223 2.060578 0.6140267E-01 0.2494667E+00 0.1658292E+00 0.2639850E+01 0.1379831E-01 0.6901757E-01 -0.7566846E-01 -0.6650891E-02
49 -0.170987 3.426772 -2.440169 0.2106568E+00 0.7762208E+00 0.2355639E+01 0.6620953E+01 0.2460745E-01 0.3435085E+00 -0.4929618E+00 -0.1494533E+00
52 0.875630 -1.933483 2.976110 0.1508588E+00 0.5710469E+00 0.1181806E+01 0.5158924E+01 0.6253255E-01 0.2179239E+00 -0.2930862E+00 -0.7516223E-01
53 1.921164 -0.766282 3.004020 0.1338926E+00 0.5109136E+00 0.9174704E+00 0.4726358E+01 0.5630381E-01 0.1857673E+00 -0.2438062E+00 -0.5803889E-01
54 2.412235 2.292649 -1.239762 0.1716389E+00 0.6433894E+00 0.1540390E+01 0.5677609E+01 0.5238832E-01 0.2594363E+00 -0.3580252E+00 -0.9858893E-01
55 3.192137 -0.069230 2.690084 0.2383315E+00 0.8741209E+00 0.3067661E+01 0.7222333E+01 0.2862062E-01 0.4087365E+00 -0.5989428E+00 -0.1902063E+00
56 2.294172 0.882762 1.960559 0.1429587E+00 0.5890389E+00 0.1133255E+01 0.4572500E+01 0.8650902E-02 0.2103973E+00 -0.2735349E+00 -0.6313761E-01
57 2.122413 0.686153 3.469079 0.2421681E+00 0.8622199E+00 0.3099709E+01 0.7519518E+01 0.1895538E-01 0.4138483E+00 -0.6121415E+00 -0.1982933E+00
58 3.634650 2.273400 -0.367430 0.2343881E+00 0.8746076E+00 0.2987863E+01 0.7020358E+01 0.1780308E-01 0.4016037E+00 -0.5845555E+00 -0.1829518E+00
59 -3.357486 0.431391 -3.046305 0.2357356E+00 0.8645526E+00 0.2986399E+01 0.7170187E+01 0.1412335E-01 0.4023839E+00 -0.5886297E+00 -0.1862458E+00
61 -1.515806 -1.437155 -0.484071 0.9237646E-01 0.3643690E+00 0.4048685E+00 0.3570047E+01 0.7461052E-01 0.1149288E+00 -0.1387653E+00 -0.2383652E-01
62 -1.009161 -2.604724 0.071985 0.1377611E+00 0.5931939E+00 0.1098964E+01 0.4268685E+01 0.1149563E-01 0.2043722E+00 -0.2604460E+00 -0.5607376E-01
63 -0.771935 -2.816643 -1.394694 0.2417646E+00 0.8664318E+00 0.3107452E+01 0.7462197E+01 0.2457507E-01 0.4138005E+00 -0.6109931E+00 -0.1971926E+00
64 0.033592 0.880849 -0.071335 0.1661883E+00 0.4018498E+00 0.9454368E+00 0.8614234E+01 0.2402043E-01 0.2112095E+00 -0.3219565E+00 -0.1107470E+00
65 0.324123 1.787476 -1.538393 0.6759899E-01 0.2924439E+00 0.2282996E+00 0.2643246E+01 0.1150438E+00 0.8094903E-01 -0.8878709E-01 -0.7838059E-02
66 1.126242 2.622133 -2.128102 0.1041320E+00 0.4341493E+00 0.5907417E+00 0.3658315E+01 0.4136073E-01 0.1385355E+00 -0.1685337E+00 -0.2999819E-01
67 1.671948 1.438543 -0.597775 0.5174181E-01 0.2048910E+00 0.1073404E+00 0.2416349E+01 0.4007027E-01 0.5477717E-01 -0.5833160E-01 -0.3554426E-02
68 2.562884 1.630783 0.470854 0.1420349E+00 0.5817366E+00 0.1110114E+01 0.4580140E+01 0.2213172E-02 0.2079742E+00 -0.2705143E+00 -0.6254006E-01
69 3.154531 0.942335 -0.857495 0.2387513E+00 0.8526634E+00 0.3018711E+01 0.7425832E+01 0.4650062E-02 0.4059329E+00 -0.5986999E+00 -0.1927670E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
35 1.071275 0.978316 0.809905 0.1370347E-01 0.5484870E-01 0.2651976E-02 0.9858963E+00 -0.1565852E+01 0.1139458E-01 -0.9076986E-02 0.2317595E-02
38 -1.167200 0.962160 -0.866019 0.1267817E-01 0.4678217E-01 0.2238801E-02 0.1015376E+01 -0.1943900E+01 0.9776258E-02 -0.7856973E-02 0.1919285E-02
41 -0.535831 -1.209510 0.762234 0.1109025E-01 0.4927658E-01 0.1664067E-02 0.7712736E+00 -0.1292850E+01 0.9796335E-02 -0.7273525E-02 0.2522810E-02
50 1.119190 2.003894 -1.425341 0.3288151E-01 0.1332342E+00 0.2326805E-01 0.1745489E+01 -0.3208094E+01 0.3189564E-01 -0.3048274E-01 0.1412897E-02
51 0.913266 -1.130262 2.411524 0.3868253E-01 0.1643725E+00 0.3641515E-01 0.1854850E+01 -0.3839831E+01 0.4009902E-01 -0.3910491E-01 0.9941097E-03
60 -2.197784 -0.538641 -1.302574 0.2944237E-01 0.1121292E+00 0.1460444E-01 0.1725237E+01 -0.2220082E+01 0.2674860E-01 -0.2546490E-01 0.1283705E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 52 1 2 1.923485 1.924009 25
2 48 1 13 2.281240 2.282588 27
3 43 1 24 1.741904 1.741973 23
4 46 1 26 1.898600 1.898880 25
5 45 1 28 1.749904 1.749916 23
6 53 2 11 1.970816 1.971685 25
7 47 3 4 1.791262 1.791303 23
8 65 3 15 2.228144 2.229960 26
9 66 3 21 2.057464 2.057988 27
10 49 3 22 1.794780 1.794809 25
11 40 3 23 2.049721 2.049848 24
12 59 5 9 1.749900 1.749938 22
13 69 6 7 1.746095 1.746163 23
14 67 6 15 2.355141 2.357121 27
15 68 6 20 1.934409 1.934740 25
16 54 6 21 1.872747 1.873063 25
17 58 6 27 1.752028 1.752042 24
18 34 8 10 1.980336 1.981278 27
19 63 8 12 1.741525 1.741558 24
20 61 8 14 2.113420 2.115405 25
21 36 8 18 1.745814 1.745835 24
22 62 8 26 1.938721 1.939211 25
23 32 9 10 1.903089 1.903523 26
24 33 9 14 2.558882 2.560166 29
25 30 9 19 1.751835 1.751879 26
26 31 9 23 1.848680 1.848852 25
27 44 11 13 2.147393 2.148857 25
28 56 11 20 1.931080 1.931572 25
29 57 11 25 1.740688 1.740737 24
30 55 11 29 1.746698 1.746711 22
31 42 13 17 1.780487 1.780550 24
32 37 14 17 1.761286 1.761550 24
33 64 15 17 1.747871 1.747913 24
34 39 16 17 1.648942 1.648957 24

Timing

Factor
Cpu 49009.95
System 275.18
Elapsed 49583.47


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