GENERAL INFO

Title: /SiMo Si00Mo02O08-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114635
Program: ADF 2019
Author: Buils, Jordi
Formula: HMo2O8
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 0.34
System 0.03
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.73
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 -51.8437 eV
Kinetic Energy 86.3979 eV
Coulomb (Steric+OrbInt) Energy -31.9795 eV
XC Energy -79.7403 eV
Solvation -17.3501 eV
Total Bonding Energy -94.5156 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000016921
Orthogonalized Fragments: 0.00006584024615
SCF: 0.00003895476382

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
4.86560907 0.66050276 0.96963596 5.00505838

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.26261092 -0.71811550 1.57910864 13.60529210 3.47672537 17.65731882

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.885159 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 43.229 31.426 31.474 106.130
Internal Energy (kcal.mol-1): 0.889 0.889 25.562 27.339
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 32.601 38.563
G (kJ.mol-1 // kcal.mol-1) -9134.9 // -2183.3

QTAIM

Geometry in the CP search

Atom x y z
O -0.092886 1.138555 -0.612998
O -2.386555 -0.466531 1.566469
O -2.673539 1.312221 -0.544403
O 2.196107 -0.178912 -1.722863
O 2.623004 -1.176791 0.968788
O -2.121737 -1.381120 -1.188996
O 0.133608 -0.951142 0.603607
O 2.392300 1.551041 0.629717
Mo 1.513092 0.200457 -0.128733
Mo -1.677018 -0.097724 -0.035051
H 3.514279 -0.780968 1.048348

Total CPs

Type CP Number
3,-3 11
3,-1 11
3,+1 1

CP type: (3,-3) Atom

CP # x y z rho
1 -0.092886 1.138555 -0.612998 0.3190889E+03
2 -2.386555 -0.466531 1.566469 0.3192134E+03
3 -2.673539 1.312221 -0.544403 0.3192105E+03
4 2.196107 -0.178912 -1.722863 0.3192614E+03
5 2.623004 -1.176791 0.968788 0.3188299E+03
6 -2.121737 -1.381120 -1.188996 0.3192266E+03
7 0.133608 -0.951142 0.603607 0.3190700E+03
8 2.392300 1.551041 0.629717 0.3192630E+03
9 1.513092 0.200457 -0.128733 0.1240652E+06
10 -1.677018 -0.097724 -0.035051 0.1240650E+06
11 3.514279 -0.780968 1.048348 0.4823099E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
12 -0.722503 -0.530165 0.291724 0.9506275E-01 0.3495958E+00 0.4041867E+00 0.3902991E+01 0.6039980E-01 0.1151189E+00 -0.1428388E+00 -0.2771991E-01
14 -0.845611 0.542085 -0.332451 0.9648186E-01 0.3484318E+00 0.4094867E+00 0.4013945E+01 0.8016035E-01 0.1163464E+00 -0.1455848E+00 -0.2923844E-01
15 1.981127 0.919386 0.280245 0.2038273E+00 0.7527605E+00 0.2193858E+01 0.6462396E+01 0.2350193E-01 0.3281533E+00 -0.4681164E+00 -0.1399631E+00
16 2.103111 -0.506833 0.444774 0.9990128E-01 0.3573496E+00 0.4497187E+00 0.4147678E+01 0.1259756E+00 0.1213154E+00 -0.1532934E+00 -0.3197799E-01
17 1.877155 -0.003643 -0.979629 0.2070818E+00 0.7439295E+00 0.2217389E+01 0.6714051E+01 0.1465892E-01 0.3321041E+00 -0.4782259E+00 -0.1461217E+00
18 3.303699 -0.872190 1.027747 0.3390748E+00 -0.1597631E+01 0.6049855E+01 -0.7111522E+01 0.7897198E-02 0.2071277E+00 -0.8136632E+00 -0.6065355E+00
19 -2.200163 0.658799 -0.306497 0.1941155E+00 0.7298069E+00 0.1997158E+01 0.6144769E+01 0.7825988E-02 0.3084884E+00 -0.4345251E+00 -0.1260367E+00
20 0.785322 -0.406843 0.259744 0.1415209E+00 0.4863904E+00 0.9295724E+00 0.5444971E+01 0.9067559E-01 0.1914143E+00 -0.2612310E+00 -0.6981670E-01
21 0.657591 0.685193 -0.376872 0.1472378E+00 0.5239267E+00 0.1060164E+01 0.5399761E+01 0.8242141E-01 0.2051994E+00 -0.2794172E+00 -0.7421775E-01
22 -2.052401 -0.292828 0.821112 0.1995803E+00 0.7190900E+00 0.2056507E+01 0.6531699E+01 0.9026612E-02 0.3155516E+00 -0.4513308E+00 -0.1357791E+00
23 -1.914304 -0.782431 -0.651075 0.2033125E+00 0.7248953E+00 0.2120386E+01 0.6682586E+01 0.4831117E-02 0.3226565E+00 -0.4640892E+00 -0.1414327E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
13 -0.243758 0.061289 -0.020766 0.4142151E-01 0.1633452E+00 0.2940696E-01 0.2091944E+01 -0.2021748E+01 0.4146208E-01 -0.4208785E-01 -0.6257746E-03

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 21 1 4 1.921902 1.922271 23
2 14 1 6 2.090905 2.091104 25
3 22 2 6 1.790064 1.790121 23
4 19 3 6 1.800122 1.800437 22
5 17 4 5 1.775298 1.775321 21
6 16 4 7 2.081650 2.082236 25
7 20 4 9 1.940483 1.940549 23
8 15 4 10 1.781104 1.781222 21
9 23 6 8 1.782265 1.782315 21
10 12 6 9 2.101089 2.101754 25
11 18 7 11 0.978457 0.978532 16

Timing

Factor
Cpu 422.64
System 61.80
Elapsed 506.28


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