GENERAL INFO

Title: /AsMoW As01Mo04W02O22-0H-iso-246
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115708
Program: ADF 2019
Author: Buils, Jordi
Formula: AsMo4O22W2
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: -3
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 1.49
System 0.06
Elapsed 2.02

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.57
System 0.07
Elapsed 2.02

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.67
System 0.08
Elapsed 3.12

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.05
Elapsed 1.69

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -185.5174 eV
Kinetic Energy 233.8486 eV
Coulomb (Steric+OrbInt) Energy -83.5399 eV
XC Energy -197.2412 eV
Solvation -12.0753 eV
Total Bonding Energy -244.5251 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000044946
Orthogonalized Fragments: 0.00025741651518
SCF: 0.00014535340476

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
-1.31195509 -1.49810215 1.52347242 2.50729025

Quadrupole moment

XX YY ZZ XY XZ YZ
7.91925229 -29.34078996 -36.62646060 4.40845908 36.67111728 -12.32771137

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.955489 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.091 38.793 132.899 218.783
Internal Energy (kcal.mol-1): 0.889 0.889 64.781 66.559
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 111.166 117.128
G (kJ.mol-1 // kcal.mol-1) -23585 // -5637

QTAIM

Geometry in the CP search

Atom x y z
Mo -0.170434 -2.395655 2.702310
Mo 2.621795 2.334661 -0.229111
Mo -2.814904 0.396808 -2.051651
Mo 2.455282 -0.297114 2.336711
O 1.707238 -2.094344 2.806877
O 0.551368 0.942181 -3.734644
O -3.062981 0.391387 -3.772679
O 4.143694 1.649545 -0.697341
O -2.933810 -1.549405 -1.842179
O -0.270766 -2.807878 -1.523979
O 0.527262 -0.544271 1.406852
O -1.524337 -0.287883 -0.370591
O 0.699872 1.360903 -0.629811
O -1.148223 1.820169 1.545195
O -2.625138 -4.047284 -0.766893
O -4.263655 1.023401 -1.341982
O 2.310587 1.412592 1.447469
O 1.940775 2.843649 -2.006133
O -0.168547 3.627073 -3.603124
O -1.558610 1.871611 -1.945919
O -0.960974 -1.428877 3.905209
O 2.699403 0.267965 3.960096
O -1.372031 -2.535992 1.202507
O 2.928833 3.923855 0.400881
O -0.218826 -4.026984 3.303581
O 3.974512 -0.860520 1.719898
W 0.215396 2.233954 -2.619199
W -1.758826 -2.532453 -0.668605
As -0.418654 0.695806 0.586955

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 -0.170434 -2.395655 2.702310 0.1240650E+06
2 2.621795 2.334661 -0.229111 0.1240649E+06
3 -2.814904 0.396808 -2.051651 0.1240649E+06
4 2.455282 -0.297114 2.336711 0.1240648E+06
5 1.707238 -2.094344 2.806877 0.3190702E+03
6 0.551368 0.942181 -3.734644 0.3193356E+03
7 -3.062981 0.391387 -3.772679 0.3194460E+03
8 4.143694 1.649545 -0.697341 0.3194596E+03
9 -2.933810 -1.549405 -1.842179 0.3189886E+03
10 -0.270766 -2.807878 -1.523979 0.3193356E+03
11 0.527262 -0.544271 1.406852 0.3190269E+03
12 -1.524337 -0.287883 -0.370591 0.3189740E+03
13 0.699872 1.360903 -0.629811 0.3189858E+03
14 -1.148223 1.820169 1.545195 0.3193281E+03
15 -2.625138 -4.047284 -0.766893 0.3193035E+03
16 -4.263655 1.023401 -1.341982 0.3194635E+03
17 2.310587 1.412592 1.447469 0.3189341E+03
18 1.940775 2.843649 -2.006133 0.3189929E+03
19 -0.168547 3.627073 -3.603124 0.3193014E+03
20 -1.558610 1.871611 -1.945919 0.3188919E+03
21 -0.960974 -1.428877 3.905209 0.3194537E+03
22 2.699403 0.267965 3.960096 0.3194510E+03
23 -1.372031 -2.535992 1.202507 0.3188335E+03
24 2.928833 3.923855 0.400881 0.3194444E+03
25 -0.218826 -4.026984 3.303581 0.3194351E+03
26 3.974512 -0.860520 1.719898 0.3194627E+03
27 0.215396 2.233954 -2.619199 0.4361416E+07
28 -1.758826 -2.532453 -0.668605 0.4361416E+07
29 -0.418654 0.695806 0.586955 0.4276123E+05

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
30 -3.592191 0.732524 -1.672695 0.2320700E+00 0.8059206E+00 0.2774920E+01 0.7493522E+01 0.1094902E-01 0.3859527E+00 -0.5704253E+00 -0.1844726E+00
31 -2.136932 1.160958 -1.999232 0.1322433E+00 0.5311995E+00 0.9215722E+00 0.4452923E+01 0.6504153E-02 0.1870912E+00 -0.2413825E+00 -0.5429132E-01
32 -2.945115 0.391857 -2.972865 0.2266511E+00 0.8374456E+00 0.2765606E+01 0.6932975E+01 0.2925587E-01 0.3814905E+00 -0.5536196E+00 -0.1721291E+00
34 -2.228512 -3.350720 -0.722144 0.2370729E+00 0.8892212E+00 0.3077035E+01 0.7037308E+01 0.2222684E-01 0.4089420E+00 -0.5955788E+00 -0.1866367E+00
35 -2.132005 0.065423 -1.178922 0.6716994E-01 0.2673234E+00 0.1996029E+00 0.2861109E+01 0.4890333E-01 0.7642230E-01 -0.8601374E-01 -0.9591439E-02
36 -1.543524 -2.526875 0.326689 0.1490206E+00 0.6247457E+00 0.1265647E+01 0.4620124E+01 0.4922346E-03 0.2243910E+00 -0.2925957E+00 -0.6820462E-01
37 -1.616679 -1.365636 -0.496037 0.6164969E-01 0.2496820E+00 0.1666476E+00 0.2655283E+01 0.1705847E-01 0.6923767E-01 -0.7605485E-01 -0.6817179E-02
38 -0.952531 -2.683475 -1.133197 0.2436421E+00 0.8649954E+00 0.3141074E+01 0.7571582E+01 0.5709648E-02 0.4170569E+00 -0.6178649E+00 -0.2008080E+00
39 -0.724896 2.026791 -2.261628 0.1438357E+00 0.5809439E+00 0.1127440E+01 0.4683709E+01 0.4985061E-02 0.2101978E+00 -0.2751597E+00 -0.6496184E-01
41 -0.948398 0.223234 0.123437 0.1604727E+00 0.3799766E+00 0.8632583E+00 0.8593927E+01 0.2987377E-01 0.1993916E+00 -0.3037890E+00 -0.1043974E+00
43 -0.774254 1.244699 1.054095 0.2074751E+00 0.5887138E+00 0.1689949E+01 0.8511095E+01 0.7967215E-03 0.3068940E+00 -0.4666094E+00 -0.1597155E+00
44 0.008125 2.988709 -3.149856 0.2370160E+00 0.8824565E+00 0.3060690E+01 0.7088418E+01 0.2458318E-01 0.4077103E+00 -0.5948065E+00 -0.1870962E+00
45 1.451139 -0.397512 1.848716 0.8002564E-01 0.3109004E+00 0.2890543E+00 0.3293875E+01 0.8269550E-01 0.9448619E-01 -0.1112473E+00 -0.1676110E-01
46 -0.195371 -3.267819 3.023359 0.2260375E+00 0.8359305E+00 0.2742052E+01 0.6914232E+01 0.1938419E-01 0.3801474E+00 -0.5513123E+00 -0.1711648E+00
47 -0.792688 -2.464193 1.901185 0.1341751E+00 0.5641130E+00 0.9967174E+00 0.4295699E+01 0.1249599E-01 0.1949880E+00 -0.2489477E+00 -0.5395974E-01
48 -0.593582 -1.878646 3.347816 0.2300958E+00 0.8063375E+00 0.2744581E+01 0.7383759E+01 0.3050788E-02 0.3824647E+00 -0.5633450E+00 -0.1808803E+00
49 0.442301 1.777419 -1.575206 0.7027805E-01 0.2838716E+00 0.2241965E+00 0.2905299E+01 0.4362937E-01 0.8167575E-01 -0.9238361E-01 -0.1070786E-01
50 0.040919 0.104985 0.984886 0.1612005E+00 0.3778797E+00 0.8648671E+00 0.8707033E+01 0.2489831E-01 0.2000721E+00 -0.3056743E+00 -0.1056022E+00
51 0.119150 1.018265 0.004022 0.1540438E+00 0.3532560E+00 0.7684377E+00 0.8635030E+01 0.2734513E-01 0.1859750E+00 -0.2836360E+00 -0.9766102E-01
53 0.819055 -2.220179 2.748835 0.1493558E+00 0.5531566E+00 0.1123935E+01 0.5237636E+01 0.6043525E-01 0.2129108E+00 -0.2875324E+00 -0.7462164E-01
54 0.169583 -1.430746 2.028274 0.4781668E-01 0.1958331E+00 0.9426231E-01 0.2216627E+01 0.4239601E-01 0.5072589E-01 -0.5249351E-01 -0.1767617E-02
57 0.397792 1.534865 -3.225582 0.2428727E+00 0.8635970E+00 0.3121842E+01 0.7543970E+01 0.9480352E-02 0.4153891E+00 -0.6148789E+00 -0.1994898E+00
58 1.129323 2.549906 -2.275277 0.1487740E+00 0.5625716E+00 0.1145587E+01 0.5116589E+01 0.6844009E-01 0.2136972E+00 -0.2867516E+00 -0.7305434E-01
59 2.374682 0.594700 1.849386 0.1341962E+00 0.5504573E+00 0.9725996E+00 0.4403420E+01 0.2171945E-02 0.1927385E+00 -0.2478627E+00 -0.5512418E-01
60 1.620246 1.827751 -0.411255 0.7318657E-01 0.2861721E+00 0.2373808E+00 0.3083459E+01 0.6166683E-01 0.8446201E-01 -0.9738100E-01 -0.1291899E-01
61 2.452783 1.831376 0.644260 0.1322732E+00 0.5401755E+00 0.9392111E+00 0.4380579E+01 0.8455652E-02 0.1886243E+00 -0.2422047E+00 -0.5358042E-01
62 2.242403 2.586540 -1.160596 0.1268263E+00 0.4785295E+00 0.7986038E+00 0.4610205E+01 0.6839750E-01 0.1716765E+00 -0.2237207E+00 -0.5204416E-01
63 2.785113 3.186106 0.108164 0.2283371E+00 0.8112007E+00 0.2727591E+01 0.7246233E+01 0.2793142E-01 0.3801230E+00 -0.5574458E+00 -0.1773228E+00
64 3.268552 -0.600057 2.005387 0.2300313E+00 0.8228814E+00 0.2794100E+01 0.7231929E+01 0.2951292E-01 0.3851060E+00 -0.5644917E+00 -0.1793857E+00
65 2.585241 0.005110 3.206587 0.2288379E+00 0.8114795E+00 0.2737915E+01 0.7270241E+01 0.2669900E-01 0.3810654E+00 -0.5592609E+00 -0.1781955E+00
66 3.437054 1.967192 -0.480503 0.2302787E+00 0.8179702E+00 0.2785654E+01 0.7288398E+01 0.2482062E-01 0.3847322E+00 -0.5649719E+00 -0.1802397E+00
67 -2.378068 -1.991992 -1.282905 0.1482617E+00 0.5633943E+00 0.1141916E+01 0.5079826E+01 0.5738066E-01 0.2131468E+00 -0.2854449E+00 -0.7229818E-01
68 -2.855512 -0.627179 -1.926574 0.1296142E+00 0.4838015E+00 0.8304914E+00 0.4728245E+01 0.5888551E-01 0.1759474E+00 -0.2309445E+00 -0.5499705E-01
69 2.036966 -1.232382 2.574879 0.1172418E+00 0.4412580E+00 0.6701202E+00 0.4385892E+01 0.5000821E-01 0.1541809E+00 -0.1980473E+00 -0.4386642E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
33 -2.221782 -0.812352 -1.153580 0.3701797E-01 0.1631039E+00 0.3858616E-01 0.1737147E+01 -0.1070488E+02 0.3898962E-01 -0.3720327E-01 0.1786348E-02
40 -0.797023 -1.148765 0.780334 0.1010899E-01 0.4400155E-01 0.1337823E-02 0.7401585E+00 -0.1301503E+01 0.8690597E-02 -0.6380806E-02 0.2309791E-02
42 -0.903474 1.165649 -0.856357 0.1404993E-01 0.5564669E-01 0.2788715E-02 0.1013050E+01 -0.1603240E+01 0.1162332E-01 -0.9334963E-02 0.2288355E-02
52 1.065349 0.964574 0.917540 0.1541479E-01 0.5918378E-01 0.3499609E-02 0.1111663E+01 -0.1858672E+01 0.1260531E-01 -0.1041468E-01 0.2190630E-02
55 1.407197 2.108175 -1.183514 0.3919504E-01 0.1703712E+00 0.4111275E-01 0.1829232E+01 -0.5817069E+01 0.4138056E-01 -0.4016831E-01 0.1212250E-02
56 0.806727 -1.435430 2.165827 0.3471346E-01 0.1457518E+00 0.2585820E-01 0.1746475E+01 -0.2572735E+01 0.3489829E-01 -0.3335864E-01 0.1539654E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 53 1 2 1.904567 1.905070 25
2 54 1 13 2.364870 2.366574 27
3 48 1 24 1.733949 1.734022 24
4 47 1 26 1.926899 1.927323 24
5 46 1 28 1.739283 1.739318 23
6 69 2 11 2.002663 2.003787 23
7 57 3 4 1.739474 1.739548 23
8 49 3 15 2.225894 2.227482 25
9 58 3 21 1.929900 1.930478 25
10 44 3 22 1.748227 1.748236 23
11 39 3 23 1.931760 1.932149 25
12 32 5 9 1.738824 1.738867 22
13 66 6 7 1.733436 1.733475 23
14 60 6 15 2.191472 2.193067 27
15 61 6 20 1.938551 1.939230 25
16 62 6 21 1.969940 1.970916 25
17 63 6 27 1.736865 1.736901 23
18 67 8 10 1.929831 1.930444 23
19 38 8 12 1.738345 1.738426 24
20 37 8 14 2.276377 2.278146 27
21 34 8 18 1.747818 1.747831 22
22 36 8 26 1.910676 1.910937 25
23 68 9 10 1.961061 1.962024 23
24 35 9 14 2.227180 2.229043 25
25 30 9 19 1.730644 1.730729 22
26 31 9 23 1.940232 1.940873 25
27 45 11 13 2.154759 2.156396 26
28 59 11 20 1.932559 1.933256 26
29 65 11 25 1.736171 1.736212 23
30 64 11 29 1.733766 1.733805 23
31 50 13 17 1.762037 1.762159 24
32 41 14 17 1.762689 1.762729 23
33 51 15 17 1.781565 1.781609 24
34 43 16 17 1.647631 1.647634 21

Timing

Factor
Cpu 46954.32
System 236.54
Elapsed 47474.04


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