GENERAL INFO

Title: /VMo V00Mo02O08-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116142
Program: ADF 2019
Author: Buils, Jordi
Formula: H2Mo2O8
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : C(2)
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 0.33
System 0.01
Elapsed 0.37

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.68
System 0.02
Elapsed 0.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.40
System 0.03
Elapsed 0.47

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -56.2262 eV
Kinetic Energy 87.9388 eV
Coulomb (Steric+OrbInt) Energy -42.4273 eV
XC Energy -76.9535 eV
Solvation -7.6570 eV
Total Bonding Energy -95.3251 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000016960
Orthogonalized Fragments: 0.00008550043551
SCF: 0.00004414922465

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
-0.00000000 0.00000000 0.81621258 0.81621258

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.49013639 -10.71520466 -0.00000000 21.48072966 0.00000000 14.00940672

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.194610 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 43.239 30.079 42.102 115.420
Internal Energy (kcal.mol-1): 0.889 0.889 33.964 35.742
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 38.530 44.492
G (kJ.mol-1 // kcal.mol-1) -9189.4 // -2196.3

QTAIM

Geometry in the CP search

Atom x y z
O -0.116067 1.196250 0.015757
O -2.427960 -1.196712 1.215631
O -2.608110 1.391561 0.234590
O 2.202951 0.794889 -1.604414
O 2.608110 -1.391561 0.234590
O -2.202951 -0.794889 -1.604414
O 0.116067 -1.196250 0.015757
O 2.427960 1.196712 1.215631
Mo 1.576504 0.300497 -0.038452
Mo -1.576504 -0.300497 -0.038452
H 1.951078 -2.115838 0.177839
H -1.951078 2.115838 0.177839

Total CPs

Type CP Number
3,-3 12
3,-1 12
3,+1 1

CP type: (3,-3) Atom

CP # x y z rho
1 -0.116067 1.196250 0.015757 0.3190824E+03
2 -2.427960 -1.196712 1.215631 0.3193284E+03
3 -2.608110 1.391561 0.234590 0.3187941E+03
4 2.202951 0.794889 -1.604414 0.3193264E+03
5 2.608110 -1.391561 0.234590 0.3187941E+03
6 -2.202951 -0.794889 -1.604414 0.3193264E+03
7 0.116067 -1.196250 0.015757 0.3190824E+03
8 2.427960 1.196712 1.215631 0.3193284E+03
9 1.576504 0.300497 -0.038452 0.1240651E+06
10 -1.576504 -0.300497 -0.038452 0.1240651E+06
11 1.951078 -2.115838 0.177839 0.4710292E+00
12 -1.951078 2.115838 0.177839 0.4710272E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
13 0.674612 0.757426 -0.008879 0.1485697E+00 0.5202745E+00 0.1064476E+01 0.5519900E+01 0.8524622E-01 0.2063734E+00 -0.2826781E+00 -0.7630476E-01
15 -2.030126 -0.776843 0.634356 0.2142177E+00 0.7847983E+00 0.2432127E+01 0.6734115E+01 0.2990761E-01 0.3510048E+00 -0.5058101E+00 -0.1548052E+00
16 -1.911092 -0.564196 -0.876090 0.2165233E+00 0.7684237E+00 0.2425284E+01 0.7001433E+01 0.1623436E-01 0.3522401E+00 -0.5123742E+00 -0.1601341E+00
17 -2.094332 0.599758 0.103914 0.1205462E+00 0.4312050E+00 0.6842096E+00 0.4700945E+01 0.1227411E+00 0.1563288E+00 -0.2048563E+00 -0.4852753E-01
18 0.813630 -0.478905 -0.007999 0.9735113E-01 0.3472553E+00 0.4110210E+00 0.4088204E+01 0.8026148E-01 0.1170280E+00 -0.1472422E+00 -0.3021417E-01
19 -2.100816 1.949505 0.190217 0.3369717E+00 -0.1687738E+01 0.6295385E+01 -0.6662397E+01 0.9888220E-02 0.1872262E+00 -0.7963871E+00 -0.6091608E+00
20 -0.674612 -0.757426 -0.008879 0.1485697E+00 0.5202745E+00 0.1064476E+01 0.5519900E+01 0.8524622E-01 0.2063734E+00 -0.2826781E+00 -0.7630476E-01
21 -0.813630 0.478905 -0.007999 0.9735113E-01 0.3472553E+00 0.4110210E+00 0.4088204E+01 0.8026148E-01 0.1170280E+00 -0.1472422E+00 -0.3021417E-01
22 2.094332 -0.599758 0.103914 0.1205462E+00 0.4312050E+00 0.6842096E+00 0.4700945E+01 0.1227411E+00 0.1563288E+00 -0.2048563E+00 -0.4852753E-01
23 1.911092 0.564196 -0.876090 0.2165233E+00 0.7684237E+00 0.2425284E+01 0.7001433E+01 0.1623436E-01 0.3522401E+00 -0.5123742E+00 -0.1601341E+00
24 2.030126 0.776843 0.634356 0.2142177E+00 0.7847983E+00 0.2432127E+01 0.6734115E+01 0.2990761E-01 0.3510048E+00 -0.5058101E+00 -0.1548052E+00
25 2.100816 -1.949505 0.190217 0.3369717E+00 -0.1687738E+01 0.6295385E+01 -0.6662397E+01 0.9888220E-02 0.1872262E+00 -0.7963871E+00 -0.6091608E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
14 0.000000 0.000000 0.004325 0.4437041E-01 0.1766194E+00 0.4386181E-01 0.2169688E+01 -0.4593754E+01 0.4540360E-01 -0.4665236E-01 -0.1248755E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 13 1 4 1.915753 1.916261 23
2 21 1 6 2.091905 2.092043 25
3 15 2 6 1.760938 1.760987 21
4 17 3 6 2.000456 2.001510 23
5 19 3 12 0.979536 0.979594 16
6 23 4 5 1.757582 1.757601 21
7 22 4 7 2.000456 2.001508 23
8 18 4 9 2.091905 2.092043 25
9 24 4 10 1.760938 1.760989 21
10 16 6 8 1.757582 1.757604 21
11 20 6 9 1.915753 1.916264 23
12 25 7 11 0.979536 0.979594 16

Timing

Factor
Cpu 184.00
System 58.93
Elapsed 253.55


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