GENERAL INFO

Title: /AsTaW As01Ta03W03O22-0H-iso-8
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114748
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO22Ta3W3
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 1.00
System 0.05
Elapsed 2.88

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.06
Elapsed 2.92

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.04
Elapsed 1.60

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.05
Elapsed 2.52

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -193.2097 eV
Kinetic Energy 239.3458 eV
Coulomb (Steric+OrbInt) Energy -20.6006 eV
XC Energy -240.1719 eV
Solvation -47.6354 eV
Total Bonding Energy -262.2718 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000033994
Orthogonalized Fragments: 0.00025057757666
SCF: 0.00021689686098

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
-12.37178307 -0.60522856 -7.11627701 14.28526221

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.56672176 -86.64542090 -82.94856515 10.34841229 47.16325177 10.21830947

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.878603 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.833 39.632 138.422 225.887
Internal Energy (kcal.mol-1): 0.889 0.889 63.622 65.400
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 113.133 119.095
G (kJ.mol-1 // kcal.mol-1) -25311 // -6049.5

QTAIM

Geometry in the CP search

Atom x y z
W -0.033806 -2.564150 2.514489
W 0.342128 2.006835 -2.726383
W -2.893648 0.535608 -1.976877
O 1.677131 -2.033364 3.043042
O 0.774437 0.528610 -3.561256
O -3.646908 0.932811 -3.516247
O 4.293195 1.996886 -0.666721
O -2.837025 -1.319866 -2.151146
O -0.895148 -3.467338 -2.062939
O 0.563215 -0.454354 1.551431
O -1.456633 -0.363286 -0.343876
O 0.776566 1.273114 -0.628468
O -1.151642 1.849174 1.420809
O -3.163912 -3.469727 -0.244787
O -4.080360 1.006983 -0.775312
O 2.423619 1.541246 1.551489
O 1.904084 2.821881 -2.120835
O -0.079592 3.138440 -4.007799
O -1.459268 1.806506 -2.006088
O -1.301430 -1.730446 3.409724
O 2.558265 0.503940 4.275403
O -0.489096 -2.831555 0.717892
O 2.655375 4.185559 0.363940
O -0.069594 -4.217196 3.133302
O 4.113716 -0.770396 2.145661
Ta 2.619867 2.457702 -0.169390
Ta -1.760789 -2.501407 -0.817216
Ta 2.479060 -0.133927 2.584694
As -0.356507 0.658615 0.584164

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 -0.033806 -2.564150 2.514489 0.4361417E+07
2 0.342128 2.006835 -2.726383 0.4361416E+07
3 -2.893648 0.535608 -1.976877 0.4361416E+07
4 1.677131 -2.033364 3.043042 0.3189162E+03
5 0.774437 0.528610 -3.561256 0.3192698E+03
6 -3.646908 0.932811 -3.516247 0.3192359E+03
7 4.293195 1.996886 -0.666721 0.3190855E+03
8 -2.837025 -1.319866 -2.151146 0.3189201E+03
9 -0.895148 -3.467338 -2.062939 0.3191097E+03
10 0.563215 -0.454354 1.551431 0.3189641E+03
11 -1.456633 -0.363286 -0.343876 0.3189040E+03
12 0.776566 1.273114 -0.628468 0.3189486E+03
13 -1.151642 1.849174 1.420809 0.3192442E+03
14 -3.163912 -3.469727 -0.244787 0.3191088E+03
15 -4.080360 1.006983 -0.775312 0.3192611E+03
16 2.423619 1.541246 1.551489 0.3187547E+03
17 1.904084 2.821881 -2.120835 0.3189348E+03
18 -0.079592 3.138440 -4.007799 0.3192326E+03
19 -1.459268 1.806506 -2.006088 0.3188051E+03
20 -1.301430 -1.730446 3.409724 0.3192253E+03
21 2.558265 0.503940 4.275403 0.3190744E+03
22 -0.489096 -2.831555 0.717892 0.3187944E+03
23 2.655375 4.185559 0.363940 0.3190760E+03
24 -0.069594 -4.217196 3.133302 0.3191993E+03
25 4.113716 -0.770396 2.145661 0.3190783E+03
26 2.619867 2.457702 -0.169390 0.3882648E+07
27 -1.760789 -2.501407 -0.817216 0.3882647E+07
28 2.479060 -0.133927 2.584694 0.3882648E+07
29 -0.356507 0.658615 0.584164 0.4276107E+05

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
30 -3.537369 0.790364 -1.327090 0.2343281E+00 0.8354797E+00 0.2886054E+01 0.7346005E+01 0.5073314E-02 0.3949732E+00 -0.5810765E+00 -0.1861033E+00
31 -3.300205 0.749517 -2.808344 0.2299494E+00 0.8633976E+00 0.2881539E+01 0.6888472E+01 0.1579751E-01 0.3917117E+00 -0.5675740E+00 -0.1758623E+00
32 -2.854048 -0.457619 -2.058859 0.1754085E+00 0.6547512E+00 0.1612920E+01 0.5784795E+01 0.5834935E-01 0.2669419E+00 -0.3701960E+00 -0.1032541E+00
34 -2.321929 -1.863090 -1.506745 0.9777782E-01 0.4117001E+00 0.5197125E+00 0.3473490E+01 0.3369278E-01 0.1282015E+00 -0.1534780E+00 -0.2527650E-01
36 -2.135795 0.092458 -1.129017 0.5279933E-01 0.2053817E+00 0.1095112E+00 0.2493247E+01 0.1596484E-01 0.5556643E-01 -0.5978743E-01 -0.4221000E-02
37 -2.120226 1.201514 -1.997539 0.1479804E+00 0.6106488E+00 0.1216109E+01 0.4671919E+01 0.8575720E-02 0.2206457E+00 -0.2886292E+00 -0.6798350E-01
39 -1.576911 -1.390850 -0.552736 0.6905187E-01 0.3041112E+00 0.2436200E+00 0.2633539E+01 0.1277678E+00 0.8405558E-01 -0.9208334E-01 -0.8027768E-02
40 -1.295636 -3.021899 -1.488002 0.2086560E+00 0.7673641E+00 0.2307076E+01 0.6591684E+01 0.1972560E-01 0.3386532E+00 -0.4854655E+00 -0.1468122E+00
41 -0.882372 0.163971 0.138206 0.1589347E+00 0.3828218E+00 0.8526487E+00 0.8394237E+01 0.2618289E-01 0.1976993E+00 -0.2996932E+00 -0.1019939E+00
42 0.878817 -2.268213 2.791687 0.1741716E+00 0.6495267E+00 0.1577149E+01 0.5762955E+01 0.5224232E-01 0.2642208E+00 -0.3660600E+00 -0.1018392E+00
43 -1.092559 -2.664146 0.001269 0.1103496E+00 0.4911520E+00 0.7175797E+00 0.3561902E+01 0.8983396E-02 0.1547518E+00 -0.1867156E+00 -0.3196381E-01
44 -0.285065 -2.699079 1.555387 0.1669176E+00 0.6734227E+00 0.1549483E+01 0.5178003E+01 0.1285050E-01 0.2575282E+00 -0.3467006E+00 -0.8917247E-01
45 -0.743547 1.238544 0.990857 0.2030466E+00 0.5646105E+00 0.1594837E+01 0.8560985E+01 0.1153908E-02 0.2955027E+00 -0.4498527E+00 -0.1543500E+00
46 -0.613365 1.889106 -2.344823 0.1358996E+00 0.5617941E+00 0.1015479E+01 0.4406223E+01 0.3548577E-02 0.1967736E+00 -0.2530987E+00 -0.5632509E-01
47 -0.719051 -2.113359 2.999297 0.2292755E+00 0.8276372E+00 0.2786777E+01 0.7151039E+01 0.1444859E-02 0.3845423E+00 -0.5621753E+00 -0.1776330E+00
48 1.477492 -0.273305 2.038566 0.7148340E-01 0.3138931E+00 0.2640824E+00 0.2702963E+01 0.1262403E+00 0.8766724E-01 -0.9686121E-01 -0.9193965E-02
50 0.089043 0.124888 1.050375 0.1695664E+00 0.4208134E+00 0.1015255E+01 0.8506610E+01 0.2408294E-01 0.2192895E+00 -0.3333757E+00 -0.1140862E+00
51 0.256468 -1.467429 2.005007 0.4617985E-01 0.1863200E+00 0.8330774E-01 0.2198405E+01 0.5760317E-01 0.4812029E-01 -0.4966058E-01 -0.1540287E-02
52 0.114186 2.619044 -3.417048 0.2290681E+00 0.8626876E+00 0.2865313E+01 0.6850160E+01 0.1898021E-01 0.3900124E+00 -0.5643530E+00 -0.1743405E+00
53 0.577289 1.207397 -3.179899 0.2351583E+00 0.8388746E+00 0.2915993E+01 0.7359530E+01 0.6502459E-02 0.3970509E+00 -0.5843831E+00 -0.1873322E+00
54 0.186791 0.955992 0.001009 0.1582796E+00 0.3702073E+00 0.8277181E+00 0.8620710E+01 0.2589189E-01 0.1946783E+00 -0.2968048E+00 -0.1021265E+00
55 0.537546 1.623192 -1.627146 0.6425161E-01 0.2572155E+00 0.1797585E+00 0.2761358E+01 0.2842853E-01 0.7246359E-01 -0.8062330E-01 -0.8159708E-02
56 1.175540 2.437821 -2.388203 0.1770336E+00 0.6529734E+00 0.1628472E+01 0.5890385E+01 0.5886891E-01 0.2690899E+00 -0.3749365E+00 -0.1058466E+00
58 1.654650 1.841905 -0.382714 0.6586076E-01 0.2850279E+00 0.2154527E+00 0.2596792E+01 0.1105096E+00 0.7834456E-01 -0.8543215E-01 -0.7087593E-02
60 2.041022 -1.125225 2.816984 0.9073691E-01 0.3816603E+00 0.4388672E+00 0.3308081E+01 0.2936079E-01 0.1162168E+00 -0.1370186E+00 -0.2080178E-01
61 2.230983 2.636029 -1.190907 0.9121007E-01 0.3846457E+00 0.4450689E+00 0.3310983E+01 0.3368111E-01 0.1171724E+00 -0.1381834E+00 -0.2101100E-01
62 2.448153 0.748537 2.026527 0.1287995E+00 0.5477356E+00 0.9484577E+00 0.4132687E+01 0.9869005E-02 0.1856067E+00 -0.2342796E+00 -0.4867285E-01
63 2.640013 3.386929 0.117188 0.2031038E+00 0.7474816E+00 0.2177500E+01 0.6469579E+01 0.1551318E-01 0.3260758E+00 -0.4652811E+00 -0.1392054E+00
64 2.522942 0.208763 3.493921 0.2030110E+00 0.7471359E+00 0.2174969E+01 0.6467643E+01 0.1431987E-01 0.3258647E+00 -0.4649454E+00 -0.1390807E+00
65 3.358129 -0.476802 2.349129 0.2032282E+00 0.7533618E+00 0.2196147E+01 0.6425634E+01 0.1696117E-01 0.3272615E+00 -0.4661825E+00 -0.1389210E+00
66 3.520464 2.210802 -0.437060 0.2047289E+00 0.7546189E+00 0.2221816E+01 0.6494075E+01 0.1568975E-01 0.3299595E+00 -0.4712642E+00 -0.1413048E+00
67 -2.516273 -3.023394 -0.510020 0.2087523E+00 0.7661235E+00 0.2307413E+01 0.6607437E+01 0.1857828E-01 0.3386086E+00 -0.4856864E+00 -0.1470778E+00
68 -0.053048 -3.455789 2.848859 0.2261466E+00 0.8443844E+00 0.2765198E+01 0.6850511E+01 0.1296741E-01 0.3817501E+00 -0.5524041E+00 -0.1706540E+00
69 2.514008 1.960584 0.738441 0.1319700E+00 0.5610637E+00 0.9972407E+00 0.4201389E+01 0.8360296E-02 0.1917292E+00 -0.2431925E+00 -0.5146331E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
33 -0.857049 1.086878 -0.881041 0.1336621E-01 0.5299467E-01 0.2524421E-02 0.9788768E+00 -0.1597347E+01 0.1099391E-01 -0.8739160E-02 0.2254754E-02
35 -2.055196 -1.068857 -1.148853 0.3274424E-01 0.1337933E+00 0.2229842E-01 0.1726117E+01 -0.2714459E+01 0.3192152E-01 -0.3039469E-01 0.1526821E-02
38 -0.505948 -1.253355 0.625677 0.9589853E-02 0.4075219E-01 0.1165744E-02 0.7319512E+00 -0.1316047E+01 0.8034890E-02 -0.5881733E-02 0.2153157E-02
49 1.172258 1.001241 0.956558 0.1341985E-01 0.5030382E-01 0.2302857E-02 0.1038145E+01 -0.1624979E+01 0.1055992E-01 -0.8543876E-02 0.2016040E-02
57 1.303963 -1.038397 2.321121 0.3299826E-01 0.1361243E+00 0.2383758E-01 0.1718551E+01 -0.3039992E+01 0.3243475E-01 -0.3083842E-01 0.1596334E-02
59 1.557685 2.105794 -1.098425 0.3367235E-01 0.1375647E+00 0.2117336E-01 0.1758849E+01 -0.2080502E+01 0.3300894E-01 -0.3162669E-01 0.1382246E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 42 1 2 1.867728 1.867981 24
2 51 1 13 2.394818 2.396478 27
3 47 1 24 1.761641 1.761667 23
4 44 1 26 1.872580 1.872760 24
5 68 1 28 1.765439 1.765453 22
6 60 2 11 2.112116 2.112687 26
7 53 3 4 1.751872 1.751947 23
8 55 3 15 2.264581 2.266576 27
9 56 3 21 1.862980 1.863284 23
10 52 3 22 1.760797 1.760809 22
11 46 3 23 1.950380 1.950626 25
12 31 5 9 1.759212 1.759230 23
13 66 6 7 1.805468 1.805500 23
14 58 6 15 2.238697 2.240047 27
15 69 6 20 1.959548 1.959761 23
16 61 6 21 2.110239 2.110748 26
17 63 6 27 1.808644 1.808683 23
18 34 8 10 2.081752 2.082349 25
19 40 8 12 1.798383 1.798420 23
20 39 8 14 2.210910 2.213153 25
21 67 8 18 1.798353 1.798389 22
22 43 8 26 2.020584 2.020919 24
23 32 9 10 1.864500 1.864782 23
24 36 9 14 2.353661 2.355062 27
25 30 9 19 1.753350 1.753418 24
26 37 9 23 1.916632 1.916982 25
27 48 11 13 2.200175 2.202085 27
28 62 11 20 1.968956 1.969180 25
29 64 11 25 1.808768 1.808810 23
30 65 11 29 1.808299 1.808320 23
31 50 13 17 1.737870 1.737909 24
32 41 14 17 1.765167 1.765210 23
33 54 15 17 1.769729 1.769755 24
34 45 16 17 1.658205 1.658206 20

Timing

Factor
Cpu 64000.30
System 254.86
Elapsed 64736.19


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