GENERAL INFO

Title: /SiMo Si00Mo03O10-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114632
Program: ADF 2019
Author: Buils, Jordi
Formula: H2Mo3O10
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: 0
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 0.01
Elapsed 0.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.74
System 0.04
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.02
Elapsed 0.51

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -77.8490 eV
Kinetic Energy 105.4735 eV
Coulomb (Steric+OrbInt) Energy -61.2450 eV
XC Energy -77.3608 eV
Solvation -1.3647 eV
Total Bonding Energy -112.3461 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000023166
Orthogonalized Fragments: 0.00009676238062
SCF: 0.00005870368181

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
-1.18901863 1.27674422 2.99975239 3.47020972

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.31253181 28.98991677 8.92742936 -25.00794353 46.07854957 43.32047534

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.347064 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.239 34.505 57.967 136.711
Internal Energy (kcal.mol-1): 0.889 0.889 40.159 41.936
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 48.834 54.796
G (kJ.mol-1 // kcal.mol-1) -10832.4 // -2589

QTAIM

Geometry in the CP search

Atom x y z
Mo 2.578996 1.874975 12.207287
Mo 4.322762 4.979149 11.397278
Mo 4.350894 8.300450 12.790085
O 3.775825 5.603882 9.888424
O 5.828125 4.197535 11.099064
O 3.917443 0.879343 11.774791
O 2.184615 1.566986 13.855016
O 4.600084 6.407949 12.620399
O 3.385185 8.886710 11.488862
O 6.001763 9.229626 12.721225
O 3.518833 8.612693 14.265003
O 3.046023 3.722415 12.025162
O 1.137739 1.402209 11.069313
H 0.244277 1.444771 11.476066
H 6.420227 9.415736 13.590571

Total CPs

Type CP Number
3,-3 15
3,-1 14

CP type: (3,-3) Atom

CP # x y z rho
1 2.578996 1.874975 12.207287 0.1240649E+06
2 4.322762 4.979149 11.397278 0.1240648E+06
3 4.350894 8.300450 12.790085 0.1240648E+06
4 3.775825 5.603882 9.888424 0.3195210E+03
5 5.828125 4.197535 11.099064 0.3195199E+03
6 3.917443 0.879343 11.774791 0.3195082E+03
7 2.184615 1.566986 13.855016 0.3195138E+03
8 4.600084 6.407949 12.620399 0.3189488E+03
9 3.385185 8.886710 11.488862 0.3195102E+03
10 6.001763 9.229626 12.721225 0.3188078E+03
11 3.518833 8.612693 14.265003 0.3195145E+03
12 3.046023 3.722415 12.025162 0.3189266E+03
13 1.137739 1.402209 11.069313 0.3188059E+03
14 0.244277 1.444771 11.476066 0.4547728E+00
15 6.420227 9.415736 13.590571 0.4546506E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
16 0.445747 1.436671 11.388704 0.3294158E+00 -0.1736368E+01 0.6283368E+01 -0.6235605E+01 0.2325330E-02 0.1617431E+00 -0.7575782E+00 -0.5958351E+00
17 2.837421 2.845578 12.106544 0.1382909E+00 0.5829048E+00 0.1067619E+01 0.4371916E+01 0.1819545E-01 0.2033346E+00 -0.2609430E+00 -0.5760838E-01
18 3.902988 8.468582 13.579763 0.2369791E+00 0.8334664E+00 0.2950583E+01 0.7503117E+01 0.1010282E-01 0.3994776E+00 -0.5905886E+00 -0.1911110E+00
19 3.831530 8.615223 12.094028 0.2362701E+00 0.8287075E+00 0.2912873E+01 0.7508614E+01 0.1224558E-01 0.3973865E+00 -0.5875960E+00 -0.1902096E+00
20 2.369418 1.708561 13.090913 0.2369279E+00 0.8340934E+00 0.2952129E+01 0.7494781E+01 0.1003113E-01 0.3994884E+00 -0.5904534E+00 -0.1909650E+00
21 4.031223 5.313195 10.587066 0.2370038E+00 0.8322050E+00 0.2941256E+01 0.7515796E+01 0.8160318E-02 0.3993126E+00 -0.5905740E+00 -0.1912614E+00
22 5.130020 4.560592 11.235224 0.2370758E+00 0.8298745E+00 0.2935428E+01 0.7540720E+01 0.7428647E-02 0.3990562E+00 -0.5906438E+00 -0.1915876E+00
23 3.296673 1.340567 11.977591 0.2362214E+00 0.8281009E+00 0.2911145E+01 0.7511535E+01 0.1192866E-01 0.3971964E+00 -0.5873675E+00 -0.1901711E+00
24 3.657393 4.303525 11.722222 0.1445716E+00 0.6013415E+00 0.1159209E+01 0.4563490E+01 0.1156138E-01 0.2145659E+00 -0.2787965E+00 -0.6423055E-01
25 6.323559 9.372086 13.398173 0.3294350E+00 -0.1737721E+01 0.6284941E+01 -0.6231358E+01 0.2364833E-02 0.1615615E+00 -0.7575533E+00 -0.5959917E+00
26 5.220929 8.791053 12.783558 0.1517777E+00 0.5745631E+00 0.1193532E+01 0.5179511E+01 0.1106040E+00 0.2197587E+00 -0.2958766E+00 -0.7611790E-01
27 4.464893 5.744244 12.030887 0.1442693E+00 0.5935730E+00 0.1140368E+01 0.4607114E+01 0.1500241E-01 0.2128729E+00 -0.2773526E+00 -0.6447968E-01
28 1.801018 1.628746 11.630779 0.1515697E+00 0.5735052E+00 0.1190007E+01 0.5177220E+01 0.1105959E+00 0.2192993E+00 -0.2952223E+00 -0.7592300E-01
29 4.474906 7.303085 12.686938 0.1383237E+00 0.5761907E+00 0.1055161E+01 0.4424605E+01 0.1417479E-01 0.2022574E+00 -0.2604672E+00 -0.5820977E-01

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 23 1 6 1.723304 1.723380 21
2 20 1 7 1.722035 1.722106 21
3 17 1 12 1.914241 1.914504 23
4 28 1 13 1.896237 1.897466 23
5 21 2 4 1.722228 1.722296 21
6 22 2 5 1.722199 1.722270 21
7 27 2 8 1.901158 1.901569 23
8 24 2 12 1.898336 1.898719 23
9 29 3 8 1.916364 1.916709 23
10 19 3 9 1.723217 1.723294 21
11 26 3 10 1.895647 1.896873 23
12 18 3 11 1.721977 1.722049 21
13 25 10 15 0.982604 0.982831 17
14 16 13 14 0.982615 0.982838 17

Timing

Factor
Cpu 1142.20
System 127.32
Elapsed 1322.09


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