GENERAL INFO

Title: /PMo P00Mo02O07-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114972
Program: ADF 2019
Author: Buils, Jordi
Formula: H2Mo2O7
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 0.33
System 0.01
Elapsed 0.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.67
System 0.03
Elapsed 0.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.40
System 0.04
Elapsed 0.48

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -54.0195 eV
Kinetic Energy 74.1334 eV
Coulomb (Steric+OrbInt) Energy -43.1591 eV
XC Energy -55.5901 eV
Solvation -1.0346 eV
Total Bonding Energy -79.6699 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000015812
Orthogonalized Fragments: 0.00005210428907
SCF: 0.00004152799683

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
1.80898196 -4.17861088 0.51304624 4.58218519

Quadrupole moment

XX YY ZZ XY XZ YZ
12.28990909 11.81562052 15.33313172 -24.23848756 17.13791904 11.94857847

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.087505 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 43.089 31.527 42.979 117.594
Internal Energy (kcal.mol-1): 0.889 0.889 31.608 33.385
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 34.886 40.848
G (kJ.mol-1 // kcal.mol-1) -7691.5 // -1838.3

QTAIM

Geometry in the CP search

Atom x y z
Mo -1.058350 3.036284 -0.549411
Mo 1.927285 5.099067 -0.817684
O -2.019204 4.364614 -0.014497
O -1.894628 2.311728 -2.090853
O 0.718841 3.625850 -0.916653
O 2.356372 5.569006 -2.421605
O 3.539705 4.632396 0.069321
O 1.169598 6.440293 -0.048020
O -0.996217 1.872501 0.720064
H 3.574413 4.851674 1.026388
H -1.820611 1.336673 -2.186076

Total CPs

Type CP Number
3,-3 11
3,-1 10

CP type: (3,-3) Atom

CP # x y z rho
1 -1.058350 3.036284 -0.549411 0.1240649E+06
2 1.927285 5.099067 -0.817684 0.1240649E+06
3 -2.019204 4.364614 -0.014497 0.3195019E+03
4 -1.894628 2.311728 -2.090853 0.3188057E+03
5 0.718841 3.625850 -0.916653 0.3189241E+03
6 2.356372 5.569006 -2.421605 0.3194968E+03
7 3.539705 4.632396 0.069321 0.3188034E+03
8 1.169598 6.440293 -0.048020 0.3195115E+03
9 -0.996217 1.872501 0.720064 0.3195053E+03
10 3.574413 4.851674 1.026388 0.4552785E+00
11 -1.820611 1.336673 -2.186076 0.4553669E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
12 -1.492218 2.627567 -1.351892 0.1512258E+00 0.5709586E+00 0.1181502E+01 0.5180660E+01 0.1109361E+00 0.2184074E+00 -0.2940751E+00 -0.7566771E-01
13 -1.026005 2.413825 0.132478 0.2361253E+00 0.8327051E+00 0.2933669E+01 0.7464938E+01 0.1007997E-01 0.3977880E+00 -0.5873998E+00 -0.1896117E+00
14 -1.573545 3.747360 -0.260702 0.2354914E+00 0.8261628E+00 0.2892947E+01 0.7490414E+01 0.1181758E-01 0.3955397E+00 -0.5845387E+00 -0.1889990E+00
15 2.766278 4.866166 -0.325632 0.1507651E+00 0.5693716E+00 0.1173897E+01 0.5168750E+01 0.1120046E+00 0.2175178E+00 -0.2926926E+00 -0.7517486E-01
16 1.520988 5.819144 -0.406934 0.2367709E+00 0.8393237E+00 0.2969707E+01 0.7439852E+01 0.8993881E-02 0.4000724E+00 -0.5903140E+00 -0.1902415E+00
17 -0.123707 3.360234 -0.736556 0.1407973E+00 0.5896514E+00 0.1102362E+01 0.4453231E+01 0.1416369E-01 0.2076858E+00 -0.2679588E+00 -0.6027297E-01
18 2.156209 5.352882 -1.677086 0.2349680E+00 0.8204129E+00 0.2862628E+01 0.7514992E+01 0.1261863E-01 0.3936270E+00 -0.5821508E+00 -0.1885238E+00
19 1.278593 4.330732 -0.864888 0.1408469E+00 0.5899633E+00 0.1103423E+01 0.4453491E+01 0.1679918E-01 0.2078020E+00 -0.2681133E+00 -0.6031123E-01
20 3.562672 4.804129 0.811996 0.3295785E+00 -0.1733653E+01 0.6279100E+01 -0.6250513E+01 0.2182770E-02 0.1625671E+00 -0.7585476E+00 -0.5959805E+00
21 -1.834835 1.554753 -2.161250 0.3296598E+00 -0.1733841E+01 0.6279687E+01 -0.6252407E+01 0.2217883E-02 0.1627215E+00 -0.7589031E+00 -0.5961817E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 14 1 2 1.724481 1.724555 21
2 12 1 3 1.897469 1.898665 23
3 17 1 4 1.908105 1.908417 23
4 13 1 8 1.723316 1.723382 21
5 21 3 11 0.982485 0.982707 17
6 19 4 9 1.908010 1.908336 23
7 18 5 9 1.725549 1.725627 21
8 15 6 9 1.898541 1.899777 23
9 20 6 10 0.982479 0.982707 17
10 16 7 9 1.722021 1.722087 21

Timing

Factor
Cpu 403.73
System 130.53
Elapsed 561.12


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