GENERAL INFO

Title: /AsTaW As01Ta04W02O22-0H-iso-246
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114762
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO22Ta4W2
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: -7
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 1.48
System 0.07
Elapsed 3.04

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.08
Elapsed 3.58

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.69
System 0.08
Elapsed 3.89

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.05
Elapsed 2.43

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -188.0045 eV
Kinetic Energy 240.2932 eV
Coulomb (Steric+OrbInt) Energy -6.1354 eV
XC Energy -247.5055 eV
Solvation -64.4951 eV
Total Bonding Energy -265.8472 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000033369
Orthogonalized Fragments: 0.00024699429061
SCF: 0.00021360589233

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
-10.62785659 -1.64098318 -7.99159686 13.39812606

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.84666131 -79.32591007 -102.86446737 16.94388556 87.76510742 2.90277576

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.856195 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.827 39.708 142.649 230.183
Internal Energy (kcal.mol-1): 0.889 0.889 63.727 65.504
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 115.834 121.795
G (kJ.mol-1 // kcal.mol-1) -25660.9 // -6133.1

QTAIM

Geometry in the CP search

Atom x y z
Ta -0.114047 -2.196952 2.666723
Ta 2.309271 2.689881 0.161492
Ta -2.645773 0.310973 -2.159864
Ta 2.802292 -0.337999 2.365671
O 1.622789 -1.551852 3.382323
O 1.352973 1.061593 -3.609555
O -2.779200 -0.109354 -3.906448
O 4.058836 2.737684 -0.292075
O -3.417903 -1.442692 -1.379339
O -1.182645 -3.497206 -1.331885
O 0.732269 -0.896379 1.110400
O -1.080072 -0.614642 -0.979932
O 0.998547 1.168678 -0.729331
O -1.156235 1.272978 1.164921
O -3.566802 -3.832375 0.070184
O -4.053586 1.350114 -1.712609
O 2.298169 1.427561 1.674237
O 1.567753 3.380777 -1.695320
O 0.083938 3.500512 -4.051117
O -1.257042 1.807500 -2.255761
O -1.156365 -1.846280 4.107777
O 3.956205 0.138074 3.692218
O -1.695203 -2.121429 1.299108
O 1.906128 4.221633 1.043468
O 0.190540 -3.977790 2.606470
O 3.810475 -1.272908 1.183240
W 0.461131 2.334867 -2.776743
W -2.357956 -2.615876 -0.356353
As -0.183185 0.297808 0.228802

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 -0.114047 -2.196952 2.666723 0.3882648E+07
2 2.309271 2.689881 0.161492 0.3882648E+07
3 -2.645773 0.310973 -2.159864 0.3882647E+07
4 2.802292 -0.337999 2.365671 0.3882648E+07
5 1.622789 -1.551852 3.382323 0.3188153E+03
6 1.352973 1.061593 -3.609555 0.3192123E+03
7 -2.779200 -0.109354 -3.906448 0.3190976E+03
8 4.058836 2.737684 -0.292075 0.3190744E+03
9 -3.417903 -1.442692 -1.379339 0.3188928E+03
10 -1.182645 -3.497206 -1.331885 0.3192120E+03
11 0.732269 -0.896379 1.110400 0.3189857E+03
12 -1.080072 -0.614642 -0.979932 0.3189764E+03
13 0.998547 1.168678 -0.729331 0.3189800E+03
14 -1.156235 1.272978 1.164921 0.3192233E+03
15 -3.566802 -3.832375 0.070184 0.3191907E+03
16 -4.053586 1.350114 -1.712609 0.3190877E+03
17 2.298169 1.427561 1.674237 0.3187584E+03
18 1.567753 3.380777 -1.695320 0.3189192E+03
19 0.083938 3.500512 -4.051117 0.3191901E+03
20 -1.257042 1.807500 -2.255761 0.3188074E+03
21 -1.156365 -1.846280 4.107777 0.3190664E+03
22 3.956205 0.138074 3.692218 0.3190347E+03
23 -1.695203 -2.121429 1.299108 0.3188411E+03
24 1.906128 4.221633 1.043468 0.3190631E+03
25 0.190540 -3.977790 2.606470 0.3190776E+03
26 3.810475 -1.272908 1.183240 0.3190547E+03
27 0.461131 2.334867 -2.776743 0.4361417E+07
28 -2.357956 -2.615876 -0.356353 0.4361417E+07
29 -0.183185 0.297808 0.228802 0.4276100E+05

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
30 -3.402886 0.869559 -1.918898 0.2044869E+00 0.7596123E+00 0.2225169E+01 0.6438680E+01 0.2097476E-01 0.3303896E+00 -0.4708761E+00 -0.1404865E+00
31 -3.010082 -3.272454 -0.126753 0.2251587E+00 0.8376309E+00 0.2732486E+01 0.6855540E+01 0.1274541E-01 0.3788723E+00 -0.5483369E+00 -0.1694646E+00
32 -1.822151 -0.147368 -1.530709 0.8010353E-01 0.3356518E+00 0.3220390E+00 0.3055932E+01 0.1065286E+00 0.9868066E-01 -0.1134484E+00 -0.1476772E-01
33 -3.035137 -0.615469 -1.741956 0.1015488E+00 0.4212792E+00 0.5564105E+00 0.3615496E+01 0.3855536E-01 0.1336771E+00 -0.1620344E+00 -0.2835729E-01
34 -2.719028 0.085084 -3.099877 0.2070125E+00 0.7596925E+00 0.2263280E+01 0.6571074E+01 0.1671885E-01 0.3346152E+00 -0.4793073E+00 -0.1446921E+00
35 -1.903358 1.092639 -2.211519 0.1042644E+00 0.4614704E+00 0.6308149E+00 0.3449020E+01 0.1096848E-01 0.1432293E+00 -0.1710909E+00 -0.2786166E-01
36 -1.991775 -2.353945 0.526525 0.1773639E+00 0.7074371E+00 0.1740687E+01 0.5453817E+01 0.8504799E-03 0.2786659E+00 -0.3804725E+00 -0.1018066E+00
37 -1.701523 -1.572925 -0.652595 0.4166583E-01 0.1591875E+00 0.6070864E-01 0.2167726E+01 0.8205866E-01 0.4090936E-01 -0.4202185E-01 -0.1112493E-02
38 -1.722492 -3.092485 -0.883897 0.2281527E+00 0.8249404E+00 0.2762159E+01 0.7115954E+01 0.2136840E-02 0.3820833E+00 -0.5579315E+00 -0.1758482E+00
42 -0.939937 -2.160304 1.938587 0.9198921E-01 0.4117564E+00 0.4862523E+00 0.3137143E+01 0.6813189E-02 0.1224485E+00 -0.1419579E+00 -0.1950941E-01
43 -0.453881 2.041203 -2.499758 0.1677916E+00 0.6749537E+00 0.1557724E+01 0.5211422E+01 0.7146913E-02 0.2590535E+00 -0.3493685E+00 -0.9031505E-01
44 -0.656103 0.771897 0.684005 0.1999428E+00 0.5503183E+00 0.1528413E+01 0.8560688E+01 0.7148259E-03 0.2880157E+00 -0.4384518E+00 -0.1504361E+00
45 0.049643 -3.154991 2.635786 0.2036014E+00 0.7480235E+00 0.2186772E+01 0.6491310E+01 0.1463318E-01 0.3269895E+00 -0.4669730E+00 -0.1399836E+00
46 0.297759 -1.506699 1.848308 0.7355287E-01 0.3123935E+00 0.2697200E+00 0.2848244E+01 0.1027309E+00 0.8913946E-01 -0.1001805E+00 -0.1104108E-01
47 0.385578 0.719755 -0.228386 0.1643339E+00 0.3977274E+00 0.9214424E+00 0.8542265E+01 0.2272330E-01 0.2078501E+00 -0.3162684E+00 -0.1084183E+00
48 0.252886 -0.278312 0.656002 0.1676579E+00 0.4107844E+00 0.9724665E+00 0.8551439E+01 0.1773393E-01 0.2148306E+00 -0.3269652E+00 -0.1121345E+00
49 0.710494 1.731818 -1.710080 0.4513575E-01 0.1750873E+00 0.7510597E-01 0.2251954E+01 0.6935395E-01 0.4560991E-01 -0.4744799E-01 -0.1838082E-02
50 0.808550 -1.847735 3.031245 0.1268037E+00 0.5090697E+00 0.8668254E+00 0.4332339E+01 0.3643371E-01 0.1767392E+00 -0.2262110E+00 -0.4947179E-01
51 1.053597 2.884294 -2.189847 0.1743920E+00 0.6482393E+00 0.1578419E+01 0.5786581E+01 0.5416410E-01 0.2643353E+00 -0.3666107E+00 -0.1022754E+00
52 1.912115 3.035932 -0.815478 0.9007443E-01 0.3788842E+00 0.4324368E+00 0.3291869E+01 0.2895518E-01 0.1151156E+00 -0.1355101E+00 -0.2039454E-01
53 0.943759 1.646614 -3.227124 0.2281042E+00 0.8238572E+00 0.2758572E+01 0.7122786E+01 0.1423936E-02 0.3818162E+00 -0.5576680E+00 -0.1758519E+00
54 1.614118 1.893159 -0.278741 0.7413315E-01 0.3132012E+00 0.2739155E+00 0.2878351E+01 0.1089052E+00 0.8976284E-01 -0.1012254E+00 -0.1146253E-01
55 2.303953 2.011674 0.957075 0.1284082E+00 0.5454542E+00 0.9411318E+00 0.4128981E+01 0.8304152E-02 0.1847494E+00 -0.2331353E+00 -0.4838590E-01
57 2.169756 -0.981554 2.894751 0.1300833E+00 0.5251713E+00 0.9090580E+00 0.4382094E+01 0.5273188E-01 0.1834181E+00 -0.2355434E+00 -0.5212530E-01
59 1.729825 -0.600972 1.711205 0.3696666E-01 0.1549541E+00 0.5555952E-01 0.1824289E+01 0.7464012E-01 0.3760407E-01 -0.3646961E-01 0.1134462E-02
60 2.092550 3.513323 0.635161 0.2008528E+00 0.7442994E+00 0.2138599E+01 0.6377670E+01 0.1523963E-01 0.3218372E+00 -0.4575996E+00 -0.1357624E+00
61 2.536777 0.595487 1.988899 0.1311449E+00 0.5556352E+00 0.9731903E+00 0.4198321E+01 0.2208292E-01 0.1898032E+00 -0.2406975E+00 -0.5089436E-01
62 3.345290 -0.840365 1.730964 0.2004278E+00 0.7381080E+00 0.2119909E+01 0.6408503E+01 0.8585683E-02 0.3201083E+00 -0.4556896E+00 -0.1355813E+00
63 3.421781 -0.083274 3.077210 0.1956642E+00 0.7416543E+00 0.2058518E+01 0.6127226E+01 0.1338827E-01 0.3129542E+00 -0.4404948E+00 -0.1275406E+00
64 -2.912839 -1.981645 -0.904382 0.1670572E+00 0.6284858E+00 0.1450111E+01 0.5555965E+01 0.5422628E-01 0.2502412E+00 -0.3433609E+00 -0.9311974E-01
66 -0.618236 -0.136977 -0.351958 0.1615513E+00 0.3893818E+00 0.8804208E+00 0.8480506E+01 0.1792165E-01 0.2024867E+00 -0.3076280E+00 -0.1051413E+00
67 0.258193 2.963734 -3.464254 0.2247942E+00 0.8396857E+00 0.2732354E+01 0.6820323E+01 0.1249324E-01 0.3785696E+00 -0.5472178E+00 -0.1686482E+00
68 3.250443 2.716918 -0.081993 0.2033966E+00 0.7477197E+00 0.2184938E+01 0.6483068E+01 0.1214176E-01 0.3265999E+00 -0.4662698E+00 -0.1396699E+00
69 -0.674277 -2.008388 3.441284 0.2009758E+00 0.7448481E+00 0.2141248E+01 0.6379479E+01 0.1629290E-01 0.3221306E+00 -0.4580493E+00 -0.1359186E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
39 -0.922190 -1.068894 0.621759 0.1319328E-01 0.4996775E-01 0.2433666E-02 0.1015885E+01 -0.1785519E+01 0.1044302E-01 -0.8394106E-02 0.2048916E-02
40 -0.584513 1.002627 -1.197185 0.1262513E-01 0.4901270E-01 0.2114706E-02 0.9624190E+00 -0.1560335E+01 0.1013423E-01 -0.8015288E-02 0.2118944E-02
41 1.208573 0.689370 0.960269 0.1269840E-01 0.4627126E-01 0.2108468E-02 0.1029319E+01 -0.1813031E+01 0.9696372E-02 -0.7824930E-02 0.1871443E-02
56 1.381954 2.307316 -1.017940 0.3258061E-01 0.1307365E+00 0.2375520E-01 0.1751788E+01 -0.4375481E+01 0.3133204E-01 -0.2997993E-01 0.1352101E-02
58 1.492330 -0.950713 2.141778 0.2813446E-01 0.1089399E+00 0.1291592E-01 0.1646230E+01 -0.1988218E+01 0.2562915E-01 -0.2402334E-01 0.1605818E-02
65 -2.171171 -1.219217 -1.016363 0.3164975E-01 0.1214288E+00 0.2033853E-01 0.1797113E+01 -0.4057546E+01 0.2933068E-01 -0.2830417E-01 0.1026512E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 50 1 2 1.986161 1.986564 25
2 46 1 13 2.197699 2.199788 26
3 69 1 24 1.812742 1.812769 23
4 42 1 26 2.091919 2.092133 27
5 45 1 28 1.807702 1.807745 23
6 57 2 11 1.974398 1.974640 26
7 53 3 4 1.763572 1.763600 24
8 49 3 15 2.416756 2.418496 27
9 51 3 21 1.867623 1.867864 24
10 67 3 22 1.767776 1.767788 22
11 43 3 23 1.871271 1.871486 25
12 34 5 9 1.801398 1.801437 22
13 68 6 7 1.808033 1.808073 23
14 54 6 15 2.196729 2.198288 28
15 55 6 20 1.970272 1.970471 25
16 52 6 21 2.115405 2.115929 26
17 60 6 27 1.812918 1.812945 24
18 64 8 10 1.883176 1.883435 23
19 38 8 12 1.763451 1.763475 23
20 37 8 14 2.454950 2.456421 27
21 31 8 18 1.767234 1.767248 22
22 36 8 26 1.850478 1.850692 23
23 33 9 10 2.068996 2.069473 25
24 32 9 14 2.168046 2.169610 25
25 30 9 19 1.806042 1.806065 23
26 35 9 23 2.043860 2.044073 24
27 59 11 13 2.484450 2.486125 29
28 61 11 20 1.961995 1.962182 25
29 63 11 25 1.821507 1.821531 23
30 62 11 29 1.813458 1.813507 22
31 48 13 17 1.743947 1.744014 24
32 66 14 17 1.760116 1.760186 23
33 47 15 17 1.752976 1.753037 24
34 44 16 17 1.665564 1.665566 23

Timing

Factor
Cpu 64510.68
System 347.64
Elapsed 65385.59


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