GENERAL INFO

Title: /SiMoW Si01Mo01W02O13-0H-iso-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114692
Program: ADF 2019
Author: Buils, Jordi
Formula: MoO13SiW2
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 0.55
System 0.04
Elapsed 1.31

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.67
System 0.04
Elapsed 0.75

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.21
System 0.02
Elapsed 1.29

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.44
System 0.00
Elapsed 0.47

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -107.7159 eV
Kinetic Energy 130.2769 eV
Coulomb (Steric+OrbInt) Energy -9.1445 eV
XC Energy -136.9119 eV
Solvation -27.2119 eV
Total Bonding Energy -150.7073 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000030323
Orthogonalized Fragments: 0.00017924850485
SCF: 0.00012217319018

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
-0.42815558 -0.85783384 -10.45714192 10.50100059

Quadrupole moment

XX YY ZZ XY XZ YZ
17.12749391 2.17382306 1.84165056 18.94332884 2.19653573 -36.07082275

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.130350 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.526 34.856 69.381 149.763
Internal Energy (kcal.mol-1): 0.889 0.889 36.546 38.323
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 59.704 65.666
G (kJ.mol-1 // kcal.mol-1) -14565 // -3481.1

QTAIM

Geometry in the CP search

Atom x y z
O -2.079202 0.175365 -1.144029
O 1.176698 1.720248 -1.234412
O 0.932886 -1.874211 -1.167755
O -1.790414 -2.651420 0.029510
O 2.483165 -0.202540 -2.725985
O 3.205604 -0.210239 -0.005608
O -1.100642 2.226606 -2.709801
O -1.359690 2.902859 0.006457
O -1.382892 -2.015398 -2.672647
O 0.024501 0.017577 -0.060758
O 0.664904 -1.459503 2.462856
O -1.626014 0.089250 2.435527
O 0.859078 1.299063 2.504054
W -0.791144 1.651163 -1.071720
W 1.835392 -0.134631 -1.086903
Mo -1.021073 -1.511334 -1.031183
Si -0.031256 -0.022755 2.329297

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 -2.079202 0.175365 -1.144029 0.3190256E+03
2 1.176698 1.720248 -1.234412 0.3189675E+03
3 0.932886 -1.874211 -1.167755 0.3190239E+03
4 -1.790414 -2.651420 0.029510 0.3194251E+03
5 2.483165 -0.202540 -2.725985 0.3192498E+03
6 3.205604 -0.210239 -0.005608 0.3192908E+03
7 -1.100642 2.226606 -2.709801 0.3192498E+03
8 -1.359690 2.902859 0.006457 0.3192910E+03
9 -1.382892 -2.015398 -2.672647 0.3193837E+03
10 0.024501 0.017577 -0.060758 0.3190865E+03
11 0.664904 -1.459503 2.462856 0.3188209E+03
12 -1.626014 0.089250 2.435527 0.3188222E+03
13 0.859078 1.299063 2.504054 0.3188224E+03
14 -0.791144 1.651163 -1.071720 0.4361415E+07
15 1.835392 -0.134631 -1.086903 0.4361415E+07
16 -1.021073 -1.511334 -1.031183 0.1240646E+06
17 -0.031256 -0.022755 2.329297 0.1943807E+04

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
18 -1.562484 -0.617212 -1.084969 0.1221676E+00 0.4272998E+00 0.6761445E+00 0.4850732E+01 0.8264366E-01 0.1575799E+00 -0.2083348E+00 -0.5075489E-01
19 -1.463587 0.860345 -1.104902 0.1405133E+00 0.5021144E+00 0.9515608E+00 0.5212021E+01 0.8226008E-01 0.1927287E+00 -0.2599288E+00 -0.6720009E-01
20 -0.362301 0.792477 -0.547721 0.1045587E+00 0.3886994E+00 0.5038420E+00 0.4114020E+01 0.8627703E-01 0.1314131E+00 -0.1656514E+00 -0.3423826E-01
21 -0.007509 -0.004686 1.252692 0.2800992E-01 0.4375991E-01 0.6304039E-02 0.4068083E+01 0.1227018E-01 0.1471078E-01 -0.1848157E-01 -0.3770797E-02
22 -0.473862 -0.711004 -0.533900 0.9894711E-01 0.3541743E+00 0.4290580E+00 0.4118459E+01 0.8844823E-01 0.1198062E+00 -0.1510689E+00 -0.3126265E-01
23 0.250940 1.673587 -1.152008 0.1349257E+00 0.4840624E+00 0.8700638E+00 0.5052846E+01 0.7974611E-01 0.1825893E+00 -0.2441629E+00 -0.6157367E-01
25 -0.696798 0.023991 2.369924 0.1553117E+00 0.9308759E+00 0.2269797E+01 0.3321963E+01 0.8423058E-01 0.2839933E+00 -0.3352676E+00 -0.5127431E-01
26 1.345358 -1.050148 -1.124493 0.1400477E+00 0.5007862E+00 0.9449247E+00 0.5197014E+01 0.8173235E-01 0.1919057E+00 -0.2586149E+00 -0.6670919E-01
28 0.883364 -0.054577 -0.554825 0.1045725E+00 0.3889732E+00 0.5043001E+00 0.4112028E+01 0.8614353E-01 0.1314734E+00 -0.1657035E+00 -0.3423008E-01
29 1.473383 0.842569 -1.159147 0.1355771E+00 0.4860499E+00 0.8789529E+00 0.5072742E+01 0.8016735E-01 0.1837419E+00 -0.2459713E+00 -0.6222943E-01
31 0.007741 -1.685706 -1.097238 0.1227734E+00 0.4303464E+00 0.6851782E+00 0.4856264E+01 0.8259640E-01 0.1588026E+00 -0.2100185E+00 -0.5121596E-01
32 -1.433590 -2.122637 -0.463156 0.2283177E+00 0.7958004E+00 0.2686773E+01 0.7385416E+01 0.7327869E-02 0.3775216E+00 -0.5560932E+00 -0.1785715E+00
33 -1.211632 -1.776439 -1.910503 0.2177967E+00 0.8037847E+00 0.2530817E+01 0.6759153E+01 0.3925765E-01 0.3603351E+00 -0.5197241E+00 -0.1593889E+00
34 -1.099614 2.330052 -0.488210 0.2378796E+00 0.8501937E+00 0.2984088E+01 0.7402138E+01 0.8586495E-02 0.4039177E+00 -0.5952870E+00 -0.1913693E+00
35 0.259374 -0.622396 2.381325 0.1553365E+00 0.9312824E+00 0.2272120E+01 0.3321397E+01 0.8366799E-01 0.2840953E+00 -0.3353701E+00 -0.5127474E-01
36 2.180784 -0.170914 -1.974180 0.2277827E+00 0.8549915E+00 0.2828251E+01 0.6847298E+01 0.3443268E-01 0.3864312E+00 -0.5591145E+00 -0.1726833E+00
37 2.578647 -0.175714 -0.501768 0.2378828E+00 0.8502746E+00 0.2984492E+01 0.7401603E+01 0.8190219E-02 0.4039372E+00 -0.5953058E+00 -0.1913686E+00
38 -0.956301 1.957997 -1.958519 0.2279046E+00 0.8540271E+00 0.2828483E+01 0.6861147E+01 0.3444824E-01 0.3864881E+00 -0.5594694E+00 -0.1729813E+00
39 0.340400 0.528879 2.398699 0.1549443E+00 0.9258428E+00 0.2251443E+01 0.3326864E+01 0.8283305E-01 0.2826468E+00 -0.3338330E+00 -0.5118614E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
24 -0.974465 -0.033942 -0.713387 0.4501359E-01 0.1851662E+00 0.4436030E-01 0.2119780E+01 -0.3360896E+01 0.4721570E-01 -0.4813983E-01 -0.9241360E-03
27 0.340057 -0.925015 -0.723031 0.4498316E-01 0.1849971E+00 0.4435704E-01 0.2119328E+01 -0.3390447E+01 0.4716908E-01 -0.4808888E-01 -0.9198026E-03
30 0.561201 0.817235 -0.751029 0.4650583E-01 0.1919536E+00 0.5003965E-01 0.2159050E+01 -0.4724158E+01 0.4926049E-01 -0.5053257E-01 -0.1272089E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 19 1 3 1.960179 1.960518 23
2 18 1 4 1.994323 1.994841 23
3 23 2 3 1.975764 1.976164 23
4 29 2 6 1.973882 1.974279 23
5 38 3 10 1.763585 1.763351 21
6 34 3 11 1.747128 1.747166 21
7 20 3 13 2.087085 2.087630 25
8 31 4 5 1.992056 1.992569 23
9 32 4 7 1.736880 1.736924 21
10 33 4 12 1.754822 1.754914 21
11 22 4 13 2.091057 2.091765 24
12 26 5 6 1.961426 1.961765 23
13 36 6 8 1.763749 1.763495 21
14 37 6 9 1.747111 1.747150 21
15 28 6 13 2.086976 2.087534 25
16 21 13 14 2.391046 2.391073 27
17 35 14 15 1.602099 1.602122 19
18 25 14 16 1.602212 1.602235 19
19 39 14 17 1.603258 1.603280 19

Timing

Factor
Cpu 2335.57
System 407.20
Elapsed 2880.52


Report data Creative Commons License
This HTML file Creative Commons License