GENERAL INFO

Title: /SiMo Si01Mo03O13-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114618
Program: ADF 2019
Author: Buils, Jordi
Formula: Mo3O13Si
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 0.59
System 0.04
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.75
System 0.02
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.47
System 0.01
Elapsed 0.51

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -96.2181 eV
Kinetic Energy 130.4049 eV
Coulomb (Steric+OrbInt) Energy -27.0888 eV
XC Energy -127.3847 eV
Solvation -27.4660 eV
Total Bonding Energy -147.7526 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000034889
Orthogonalized Fragments: 0.00013934438264
SCF: 0.00006804050279

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
0.04829869 0.01576203 -10.54362498 10.54374739

Quadrupole moment

XX YY ZZ XY XZ YZ
16.30216459 0.07255985 0.18894620 16.27279345 -0.03687767 -32.57495804

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.126872 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.687 34.286 70.123 149.097
Internal Energy (kcal.mol-1): 0.889 0.889 36.928 38.706
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 61.855 67.816
G (kJ.mol-1 // kcal.mol-1) -14277.5 // -3412.4

QTAIM

Geometry in the CP search

Atom x y z
O -2.080537 0.169024 -1.102822
O 1.188318 1.714341 -1.125871
O 0.899347 -1.887797 -1.119532
O -1.832586 -2.671184 0.020188
O 2.426726 -0.201982 -2.684684
O 3.233992 -0.261623 0.006883
O -1.048248 2.194385 -2.662481
O -1.384467 2.931713 0.024077
O -1.379981 -1.992040 -2.666011
O 0.010037 -0.000810 0.020961
O 0.708011 -1.421684 2.361176
O -1.603598 0.089609 2.326543
O 0.861625 1.336483 2.358947
Mo -0.787874 1.662765 -1.006504
Mo -1.041198 -1.511495 -1.008154
Mo 1.838931 -0.151079 -1.027781
Si -0.008496 0.001373 2.141776

Total CPs

Type CP Number
3,-3 17
3,-1 19
3,+1 3

CP type: (3,-3) Atom

CP # x y z rho
1 -2.080537 0.169024 -1.102822 0.3190802E+03
2 1.188318 1.714341 -1.125871 0.3190779E+03
3 0.899347 -1.887797 -1.119532 0.3190794E+03
4 -1.832586 -2.671184 0.020188 0.3194081E+03
5 2.426726 -0.201982 -2.684684 0.3193664E+03
6 3.233992 -0.261623 0.006883 0.3194075E+03
7 -1.048248 2.194385 -2.662481 0.3193681E+03
8 -1.384467 2.931713 0.024077 0.3194079E+03
9 -1.379981 -1.992040 -2.666011 0.3193674E+03
10 0.010037 -0.000810 0.020961 0.3191003E+03
11 0.708011 -1.421684 2.361176 0.3188130E+03
12 -1.603598 0.089609 2.326543 0.3188149E+03
13 0.861625 1.336483 2.358947 0.3188136E+03
14 -0.787874 1.662765 -1.006504 0.1240647E+06
15 -1.041198 -1.511495 -1.008154 0.1240647E+06
16 1.838931 -0.151079 -1.027781 0.1240647E+06
17 -0.008496 0.001373 2.141776 0.1943713E+04

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
18 -1.573793 -0.620164 -1.052052 0.1270429E+00 0.4460112E+00 0.7418318E+00 0.4960417E+01 0.8086585E-01 0.1665186E+00 -0.2215344E+00 -0.5501581E-01
20 -1.455242 0.867595 -1.051271 0.1272132E+00 0.4461503E+00 0.7433186E+00 0.4969949E+01 0.8108999E-01 0.1667477E+00 -0.2219579E+00 -0.5521016E-01
22 -0.018645 -1.693602 -1.060779 0.1265597E+00 0.4441071E+00 0.7351344E+00 0.4950143E+01 0.8064459E-01 0.1656176E+00 -0.2202084E+00 -0.5459081E-01
23 0.884880 -0.072707 -0.487090 0.9375269E-01 0.3369221E+00 0.3817733E+00 0.3957217E+01 0.6695533E-01 0.1117068E+00 -0.1391830E+00 -0.2747624E-01
24 -0.002713 0.000518 1.261604 0.4528339E-01 0.8776485E-01 0.2626234E-01 0.4517077E+01 0.8523283E-02 0.3114583E-01 -0.4035045E-01 -0.9204619E-02
25 1.482143 0.823889 -1.073209 0.1271274E+00 0.4456099E+00 0.7417431E+00 0.4970388E+01 0.8206392E-01 0.1665539E+00 -0.2217053E+00 -0.5515142E-01
26 2.586705 -0.210341 -0.474016 0.2262120E+00 0.7901255E+00 0.2636134E+01 0.7324476E+01 0.4656343E-02 0.3728232E+00 -0.5481150E+00 -0.1752918E+00
27 -0.673373 0.038178 2.214904 0.1538651E+00 0.9041961E+00 0.2188619E+01 0.3367057E+01 0.6049765E-01 0.2775527E+00 -0.3290564E+00 -0.5150367E-01
28 0.250783 1.674150 -1.063179 0.1263870E+00 0.4431303E+00 0.7324555E+00 0.4949778E+01 0.8062269E-01 0.1652466E+00 -0.2197106E+00 -0.5446401E-01
30 -0.492820 -0.723408 -0.477326 0.9489529E-01 0.3405365E+00 0.3920842E+00 0.3995065E+01 0.6800240E-01 0.1134422E+00 -0.1417502E+00 -0.2830802E-01
31 -0.924689 1.942037 -1.893319 0.2157594E+00 0.7951078E+00 0.2473995E+01 0.6726720E+01 0.3563571E-01 0.3553708E+00 -0.5119647E+00 -0.1565939E+00
32 -1.107625 2.342904 -0.454813 0.2263531E+00 0.7901422E+00 0.2638972E+01 0.7331934E+01 0.4956519E-02 0.3730767E+00 -0.5486178E+00 -0.1755411E+00
33 1.331378 -1.056189 -1.070061 0.1275208E+00 0.4473251E+00 0.7474464E+00 0.4976893E+01 0.8114977E-01 0.1673162E+00 -0.2228012E+00 -0.5548496E-01
34 2.147686 -0.177831 -1.915009 0.2156132E+00 0.7959251E+00 0.2472809E+01 0.6712227E+01 0.3543009E-01 0.3552554E+00 -0.5115296E+00 -0.1562742E+00
35 -1.219131 -1.763857 -1.895943 0.2155398E+00 0.7943425E+00 0.2467967E+01 0.6721781E+01 0.3586536E-01 0.3548653E+00 -0.5111449E+00 -0.1562797E+00
36 0.290195 -0.591880 2.229243 0.1538087E+00 0.9037232E+00 0.2186653E+01 0.3366764E+01 0.6056062E-01 0.2773965E+00 -0.3288621E+00 -0.5146567E-01
37 0.354308 0.557910 2.228334 0.1537952E+00 0.9033812E+00 0.2185049E+01 0.3367545E+01 0.6061418E-01 0.2773209E+00 -0.3287965E+00 -0.5147559E-01
38 -0.371938 0.794998 -0.476669 0.9419742E-01 0.3378633E+00 0.3853298E+00 0.3977441E+01 0.6706873E-01 0.1123035E+00 -0.1401412E+00 -0.2783770E-01
39 -1.465399 -2.133039 -0.457664 0.2262712E+00 0.7899572E+00 0.2636867E+01 0.7329233E+01 0.5374903E-02 0.3729004E+00 -0.5483115E+00 -0.1754111E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
19 -0.978120 0.084416 -0.636849 0.4333233E-01 0.1813754E+00 0.4616783E-01 0.2031054E+01 -0.6834662E+01 0.4557854E-01 -0.4581323E-01 -0.2346881E-03
21 0.434135 -0.889998 -0.644684 0.4339498E-01 0.1820374E+00 0.4655588E-01 0.2028546E+01 -0.7079136E+01 0.4572588E-01 -0.4594240E-01 -0.2165200E-03
29 0.563938 0.811682 -0.645765 0.4338374E-01 0.1824086E+00 0.4693997E-01 0.2023544E+01 -0.7505442E+01 0.4578110E-01 -0.4596005E-01 -0.1789451E-03

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 20 1 3 1.977756 1.978221 23
2 18 1 4 1.978215 1.978690 23
3 28 2 3 1.980465 1.980939 23
4 25 2 6 1.978056 1.978533 23
5 31 3 10 1.758599 1.758693 21
6 32 3 11 1.740187 1.740234 21
7 38 3 13 2.111831 2.112437 25
8 22 4 5 1.979828 1.980308 23
9 39 4 7 1.740305 1.740353 21
10 35 4 12 1.759030 1.759124 21
11 30 4 13 2.108635 2.109248 25
12 33 5 6 1.976721 1.977189 23
13 34 6 8 1.758812 1.758906 21
14 26 6 9 1.740386 1.740434 21
15 23 6 13 2.113597 2.114234 25
16 24 13 14 2.120897 2.120903 26
17 36 14 15 1.608295 1.608321 19
18 27 14 16 1.608189 1.608214 19
19 37 14 17 1.608351 1.608377 19

Timing

Factor
Cpu 2244.59
System 178.59
Elapsed 2521.74


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