GENERAL INFO

Title: /SiMo Si01Mo05O19-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114653
Program: ADF 2019
Author: Buils, Jordi
Formula: H2Mo5O19Si
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: -2
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 0.36
System 0.02
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.59
System 0.04
Elapsed 0.67

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.74
System 0.03
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.03
Elapsed 0.52

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -156.2088 eV
Kinetic Energy 199.6673 eV
Coulomb (Steric+OrbInt) Energy -85.5794 eV
XC Energy -168.6842 eV
Solvation -6.4484 eV
Total Bonding Energy -217.2535 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000049746
Orthogonalized Fragments: 0.00021658361542
SCF: 0.00010358092530

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
11.56010657 -0.91474534 4.94998010 12.60853386

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.78834544 1.79056770 7.91048427 -29.55857285 -6.28503346 31.34691829

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.289166 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 46.003 37.211 126.652 209.866
Internal Energy (kcal.mol-1): 0.889 0.889 71.443 73.221
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 103.513 109.474
G (kJ.mol-1 // kcal.mol-1) -20914.7 // -4998.7

QTAIM

Geometry in the CP search

Atom x y z
O -2.893152 2.324423 1.801830
O 2.666375 1.193683 -0.614196
O 1.214736 -4.178102 0.247211
O -1.272493 0.240890 0.497674
O 1.610125 3.805656 -1.064843
O -3.840818 3.217830 -0.631243
O 3.874287 -0.528339 1.419196
O -0.938876 -2.336009 0.205622
O 0.408245 -2.963273 -2.162619
O -1.057927 2.890014 -0.497144
O -3.503599 0.455712 -0.467393
O 1.230623 -0.870965 0.564598
O -3.667814 -2.057065 0.895787
O -2.820047 -1.861573 -1.794731
O 2.700048 -2.031442 -0.957966
O 0.551335 1.433969 -2.228911
O -0.113845 -0.225973 2.882382
O 4.973219 -0.324800 -1.207793
O 0.796735 1.675402 1.124475
Mo 0.821514 -2.664118 -0.502216
Mo 0.771725 2.321320 -0.749942
Mo -2.547573 -1.281486 -0.179051
Mo -2.718563 2.101119 0.089258
Mo 3.340971 -0.421798 -0.218771
Si 0.162166 0.158580 1.305167
H 5.751464 -0.769318 -0.810554
H 0.661430 -0.578478 3.359687

Total CPs

Type CP Number
3,-3 27
3,-1 31
3,+1 5

CP type: (3,-3) Atom

CP # x y z rho
1 -2.893152 2.324423 1.801830 0.3194443E+03
2 2.666375 1.193683 -0.614196 0.3191617E+03
3 1.214736 -4.178102 0.247211 0.3194549E+03
4 -1.272493 0.240890 0.497674 0.3186749E+03
5 1.610125 3.805656 -1.064843 0.3194701E+03
6 -3.840818 3.217830 -0.631243 0.3194355E+03
7 3.874287 -0.528339 1.419196 0.3195038E+03
8 -0.938876 -2.336009 0.205622 0.3189672E+03
9 0.408245 -2.963273 -2.162619 0.3194615E+03
10 -1.057927 2.890014 -0.497144 0.3189611E+03
11 -3.503599 0.455712 -0.467393 0.3190573E+03
12 1.230623 -0.870965 0.564598 0.3186812E+03
13 -3.667814 -2.057065 0.895787 0.3194508E+03
14 -2.820047 -1.861573 -1.794731 0.3194572E+03
15 2.700048 -2.031442 -0.957966 0.3190833E+03
16 0.551335 1.433969 -2.228911 0.3194616E+03
17 -0.113845 -0.225973 2.882382 0.3185378E+03
18 4.973219 -0.324800 -1.207793 0.3187785E+03
19 0.796735 1.675402 1.124475 0.3188502E+03
20 0.821514 -2.664118 -0.502216 0.1240648E+06
21 0.771725 2.321320 -0.749942 0.1240645E+06
22 -2.547573 -1.281486 -0.179051 0.1240648E+06
23 -2.718563 2.101119 0.089258 0.1240650E+06
24 3.340971 -0.421798 -0.218771 0.1240650E+06
25 0.162166 0.158580 1.305167 0.1943362E+04
26 5.751464 -0.769318 -0.810554 0.4591108E+00
27 0.661430 -0.578478 3.359687 0.4609295E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
28 -2.812976 2.220925 1.006757 0.2291281E+00 0.8031092E+00 0.2724602E+01 0.7361547E+01 0.2708299E-02 0.3801901E+00 -0.5596029E+00 -0.1794128E+00
29 -3.318313 2.697290 -0.295977 0.2257099E+00 0.8392559E+00 0.2745098E+01 0.6870208E+01 0.1990125E-01 0.3801203E+00 -0.5504266E+00 -0.1703063E+00
31 -1.834759 2.499760 -0.219329 0.1357327E+00 0.5452665E+00 0.9733483E+00 0.4530487E+01 0.3412980E-01 0.1938079E+00 -0.2512991E+00 -0.5749125E-01
33 0.655831 1.842938 -1.540591 0.2279766E+00 0.8046852E+00 0.2707295E+01 0.7285696E+01 0.3411113E-01 0.3783930E+00 -0.5556148E+00 -0.1772217E+00
34 0.778676 1.960725 0.227645 0.1234185E+00 0.4704425E+00 0.7379631E+00 0.4481329E+01 0.7723055E-02 0.1662491E+00 -0.2148875E+00 -0.4863844E-01
35 1.222180 3.115531 -0.919259 0.2305225E+00 0.8050453E+00 0.2742704E+01 0.7418483E+01 0.2965087E-01 0.3830165E+00 -0.5647717E+00 -0.1817552E+00
36 2.985076 -1.271730 -0.599668 0.1583842E+00 0.5753199E+00 0.1253965E+01 0.5553371E+01 0.6485682E-01 0.2290102E+00 -0.3141904E+00 -0.8518021E-01
37 2.248453 -0.633937 0.181868 0.5712753E-01 0.2262894E+00 0.1354778E+00 0.2580425E+01 0.1484076E-01 0.6204502E-01 -0.6751769E-01 -0.5472671E-02
39 4.212430 -0.390293 -0.718041 0.1456796E+00 0.5644839E+00 0.1112770E+01 0.4923711E+01 0.1238899E+00 0.2098872E+00 -0.2786533E+00 -0.6876617E-01
40 -1.688775 -1.821869 0.011888 0.1255827E+00 0.5081384E+00 0.8301751E+00 0.4270848E+01 0.1350739E-01 0.1751140E+00 -0.2231933E+00 -0.4807937E-01
41 -1.869873 -0.501817 0.181501 0.9233856E-01 0.3573632E+00 0.3987997E+00 0.3637547E+01 0.8711511E-01 0.1137241E+00 -0.1381074E+00 -0.2438329E-01
42 -0.431901 0.182425 0.970668 0.1395387E+00 0.7446697E+00 0.1677633E+01 0.3473821E+01 0.2882435E-01 0.2318970E+00 -0.2776266E+00 -0.4572957E-01
43 0.424481 0.784426 1.222455 0.1386334E+00 0.7298081E+00 0.1607956E+01 0.3506314E+01 0.1496726E-01 0.2282570E+00 -0.2740620E+00 -0.4580500E-01
44 1.747356 1.723144 -0.670398 0.6734117E-01 0.2738141E+00 0.2095294E+00 0.2805165E+01 0.1938423E-01 0.7763959E-01 -0.8682566E-01 -0.9186067E-02
45 3.624289 -0.479280 0.660027 0.2350930E+00 0.8315732E+00 0.2913102E+01 0.7420711E+01 0.2331172E-01 0.3957149E+00 -0.5835364E+00 -0.1878216E+00
46 -3.118162 1.223133 -0.198336 0.1487429E+00 0.5501750E+00 0.1112125E+01 0.5230052E+01 0.6578564E-01 0.2115893E+00 -0.2856349E+00 -0.7404558E-01
47 0.489765 -0.498847 3.249014 0.3359405E+00 -0.1777081E+01 0.6460385E+01 -0.6295203E+01 0.5472918E-02 0.1699485E+00 -0.7841673E+00 -0.6142188E+00
48 1.802662 -2.313423 -0.727166 0.1080103E+00 0.4101572E+00 0.5654095E+00 0.4115649E+01 0.6499233E-01 0.1386955E+00 -0.1748517E+00 -0.3615619E-01
50 -0.106876 -2.470692 -0.138217 0.1374768E+00 0.5560791E+00 0.1008492E+01 0.4537942E+01 0.1036908E-01 0.1978238E+00 -0.2566278E+00 -0.5880403E-01
51 -0.196213 2.602724 -0.604496 0.1349419E+00 0.5435670E+00 0.9680633E+00 0.4500610E+01 0.1242258E-01 0.1925271E+00 -0.2491625E+00 -0.5663539E-01
52 1.015954 -1.727652 0.054865 0.8623928E-01 0.3344737E+00 0.3420458E+00 0.3468111E+01 0.9225262E-01 0.1040786E+00 -0.1245388E+00 -0.2046019E-01
53 0.598942 -0.269968 0.996918 0.1363209E+00 0.7161362E+00 0.1561164E+01 0.3474468E+01 0.4380946E-01 0.2230307E+00 -0.2670274E+00 -0.4399666E-01
54 -1.959077 1.150941 0.304007 0.4545376E-01 0.1858243E+00 0.8386123E-01 0.2146811E+01 0.4641858E-01 0.4759277E-01 -0.4872948E-01 -0.1136708E-02
55 -3.028725 -0.356322 -0.317452 0.1168088E+00 0.4385484E+00 0.6644535E+00 0.4385864E+01 0.5963144E-01 0.1532336E+00 -0.1968301E+00 -0.4359653E-01
56 0.601413 -2.821720 -1.392214 0.2281734E+00 0.8245257E+00 0.2766700E+01 0.7120614E+01 0.3350929E-01 0.3820514E+00 -0.5579713E+00 -0.1759199E+00
58 5.574327 -0.670570 -0.896925 0.3323767E+00 -0.1742237E+01 0.6339445E+01 -0.6307979E+01 0.1309737E-02 0.1675436E+00 -0.7706464E+00 -0.6031028E+00
59 -3.147763 -1.696473 0.396920 0.2293072E+00 0.8100134E+00 0.2741691E+01 0.7308312E+01 0.2869376E-01 0.3816619E+00 -0.5608203E+00 -0.1791585E+00
60 2.963946 0.432635 -0.424082 0.1922823E+00 0.7442748E+00 0.1989435E+01 0.5930782E+01 0.3016013E-01 0.3079680E+00 -0.4298672E+00 -0.1218993E+00
61 -2.692320 -1.590035 -1.045312 0.2276146E+00 0.8203343E+00 0.2744953E+01 0.7127807E+01 0.3489964E-01 0.3803551E+00 -0.5556266E+00 -0.1752715E+00
62 1.032792 -3.475353 -0.100959 0.2299154E+00 0.8077599E+00 0.2744693E+01 0.7361128E+01 0.2503500E-01 0.3823777E+00 -0.5628153E+00 -0.1804377E+00
63 0.069969 -0.007460 1.959173 0.1418594E+00 0.7411709E+00 0.1722215E+01 0.3587496E+01 0.8962166E-01 0.2343180E+00 -0.2833432E+00 -0.4902525E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
30 -0.574772 1.516619 0.117539 0.1293344E-01 0.5048208E-01 0.1927617E-02 0.9727458E+00 -0.1369858E+01 0.1045977E-01 -0.8299025E-02 0.2160747E-02
32 -0.347479 -1.063668 0.525715 0.1519873E-01 0.6179076E-01 0.3159248E-02 0.1040005E+01 -0.1489086E+01 0.1297607E-01 -0.1050445E-01 0.2471619E-02
38 1.585105 0.606248 0.249951 0.1263684E-01 0.5579266E-01 0.2094074E-02 0.8467724E+00 -0.1276074E+01 0.1126726E-01 -0.8586362E-02 0.2680902E-02
49 -2.342496 0.682060 0.078914 0.3312500E-01 0.1389799E+00 0.2276967E-01 0.1694029E+01 -0.2353359E+01 0.3297316E-01 -0.3120133E-01 0.1771827E-02
57 2.020576 -1.358276 -0.179785 0.3683541E-01 0.1618278E+00 0.3812429E-01 0.1736477E+01 -0.1203116E+02 0.3868007E-01 -0.3690318E-01 0.1776887E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 28 1 10 1.735871 1.735931 21
2 62 2 5 1.734477 1.734530 22
3 50 2 13 1.925529 1.926253 23
4 56 2 14 1.737016 1.737048 21
5 52 2 18 2.126230 2.126764 25
6 48 2 21 2.033931 2.034676 24
7 44 3 4 2.209001 2.209409 25
8 60 3 12 1.794775 1.795363 23
9 35 4 7 1.733589 1.733657 21
10 51 4 16 1.932601 1.933274 23
11 33 4 22 1.738768 1.738850 22
12 34 4 25 1.982743 1.983532 23
13 41 6 8 2.097954 2.098535 25
14 54 6 10 2.391312 2.391990 27
15 42 6 15 1.648353 1.648567 21
16 40 8 13 1.961606 1.962352 23
17 55 8 17 2.003743 2.004773 23
18 59 8 19 1.735436 1.735469 21
19 61 8 20 1.738150 1.738179 20
20 29 9 10 1.739431 1.739449 21
21 31 10 16 1.929750 1.930289 23
22 46 10 17 1.906176 1.906679 23
23 45 11 12 1.725895 1.725933 21
24 37 12 18 2.295427 2.296012 27
25 36 12 21 1.883652 1.884169 23
26 39 12 24 1.910970 1.912346 26
27 53 15 18 1.658314 1.658410 21
28 63 15 23 1.646716 1.647703 20
29 43 15 25 1.654109 1.654234 23
30 47 23 27 0.976284 0.976546 21
31 58 24 26 0.980336 0.980541 20

Timing

Factor
Cpu 6849.06
System 307.70
Elapsed 7371.53


Report data Creative Commons License
This HTML file Creative Commons License