GENERAL INFO

Title: /VMo V01Mo03O13-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116135
Program: ADF 2019
Author: Buils, Jordi
Formula: Mo3O13V
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 0.68
System 0.02
Elapsed 0.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.65
System 0.01
Elapsed 0.70

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.42
System 0.02
Elapsed 0.47

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -95.8413 eV
Kinetic Energy 139.7066 eV
Coulomb (Steric+OrbInt) Energy -58.6821 eV
XC Energy -118.5293 eV
Solvation -15.4933 eV
Total Bonding Energy -148.8393 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000029555
Orthogonalized Fragments: 0.00011285068556
SCF: 0.00006201243490

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
0.03253072 -0.10754302 -9.64600795 9.64666228

Quadrupole moment

XX YY ZZ XY XZ YZ
15.40149428 -0.05301807 0.33314765 15.61136829 -0.22681186 -31.01286257

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.119432 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.814 34.555 78.032 157.401
Internal Energy (kcal.mol-1): 0.889 0.889 37.306 39.083
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 64.201 70.162
G (kJ.mol-1 // kcal.mol-1) -14391.2 // -3439.6

QTAIM

Geometry in the CP search

Atom x y z
O -1.998658 0.150653 -1.410440
O 1.131433 1.642432 -1.431975
O 0.865196 -1.802136 -1.449039
O -1.681889 -2.486272 0.180653
O 2.835187 -0.216296 -2.596989
O 2.992327 -0.243410 0.171770
O -1.222569 2.548033 -2.566648
O -1.282409 2.703299 0.201563
O -1.605093 -2.327143 -2.588368
O 0.008719 -0.007904 0.029240
O 0.664240 -1.436507 2.574033
O -1.611069 0.151772 2.536003
O 0.903875 1.327683 2.552382
Mo -0.805669 1.675738 -1.107658
Mo -1.051158 -1.541661 -1.126173
Mo 1.866745 -0.148226 -1.141018
V -0.009207 0.009944 2.029375

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 -1.998658 0.150653 -1.410440 0.3190819E+03
2 1.131433 1.642432 -1.431975 0.3190807E+03
3 0.865196 -1.802136 -1.449039 0.3190796E+03
4 -1.681889 -2.486272 0.180653 0.3194605E+03
5 2.835187 -0.216296 -2.596989 0.3194117E+03
6 2.992327 -0.243410 0.171770 0.3194585E+03
7 -1.222569 2.548033 -2.566648 0.3194131E+03
8 -1.282409 2.703299 0.201563 0.3194624E+03
9 -1.605093 -2.327143 -2.588368 0.3194134E+03
10 0.008719 -0.007904 0.029240 0.3188168E+03
11 0.664240 -1.436507 2.574033 0.3191925E+03
12 -1.611069 0.151772 2.536003 0.3191935E+03
13 0.903875 1.327683 2.552382 0.3191930E+03
14 -0.805669 1.675738 -1.107658 0.1240647E+06
15 -1.051158 -1.541661 -1.126173 0.1240647E+06
16 1.866745 -0.148226 -1.141018 0.1240647E+06
17 -0.009207 0.009944 2.029375 0.1070680E+05

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
18 -1.421926 0.862988 -1.257555 0.1313924E+00 0.4738385E+00 0.8212526E+00 0.4938554E+01 0.7189877E-01 0.1764763E+00 -0.2344929E+00 -0.5801666E-01
19 0.901395 -0.075294 -0.536043 0.7549907E-01 0.2865195E+00 0.2441343E+00 0.3243608E+01 0.3272773E-01 0.8647645E-01 -0.1013230E+00 -0.1484658E-01
20 1.326008 -1.011519 -1.293339 0.1318795E+00 0.4765634E+00 0.8296128E+00 0.4940694E+01 0.7110614E-01 0.1775337E+00 -0.2359265E+00 -0.5839281E-01
22 -0.500554 -0.744327 -0.528785 0.7685310E-01 0.2905495E+00 0.2531081E+00 0.3294797E+01 0.3539417E-01 0.8831249E-01 -0.1039876E+00 -0.1567511E-01
24 -0.833167 0.082910 2.293158 0.2069454E+00 0.8448844E+00 0.2870851E+01 0.5905304E+01 0.1919986E-01 0.3487016E+00 -0.4861820E+00 -0.1374805E+00
25 -1.026510 2.138183 -1.889389 0.2195255E+00 0.8436919E+00 0.2652407E+01 0.6524857E+01 0.3334137E-01 0.3699890E+00 -0.5290551E+00 -0.1590661E+00
26 -1.061764 2.227572 -0.406583 0.2318681E+00 0.8042680E+00 0.2774247E+01 0.7498031E+01 0.7100359E-02 0.3853124E+00 -0.5695579E+00 -0.1842454E+00
27 -0.039669 -1.663456 -1.286328 0.1309863E+00 0.4731112E+00 0.8166635E+00 0.4920692E+01 0.7080347E-01 0.1758533E+00 -0.2334288E+00 -0.5757550E-01
28 0.337141 -0.734045 2.312726 0.2070037E+00 0.8447735E+00 0.2872332E+01 0.5908853E+01 0.1914267E-01 0.3487807E+00 -0.4863680E+00 -0.1375873E+00
29 -1.536633 -0.642853 -1.266294 0.1312474E+00 0.4730862E+00 0.8186715E+00 0.4937310E+01 0.7189257E-01 0.1761716E+00 -0.2340716E+00 -0.5790005E-01
31 0.214172 1.642618 -1.268679 0.1299437E+00 0.4680451E+00 0.8001404E+00 0.4908146E+01 0.7146394E-01 0.1737256E+00 -0.2304399E+00 -0.5671432E-01
32 2.380387 -0.184306 -1.920857 0.2196476E+00 0.8442459E+00 0.2655074E+01 0.6526617E+01 0.3195566E-01 0.3702939E+00 -0.5295263E+00 -0.1592324E+00
33 2.471145 -0.199299 -0.438034 0.2314955E+00 0.8033792E+00 0.2765730E+01 0.7486233E+01 0.6900836E-02 0.3844917E+00 -0.5681386E+00 -0.1836469E+00
34 1.465202 0.789213 -1.284299 0.1321267E+00 0.4762690E+00 0.8312033E+00 0.4959200E+01 0.7231535E-01 0.1777912E+00 -0.2365152E+00 -0.5872397E-01
35 -0.000857 0.001324 1.035276 0.8255841E-01 0.4060921E+00 0.4596205E+00 0.2656180E+01 0.6205331E-03 0.1126259E+00 -0.1237288E+00 -0.1110290E-01
36 -0.382360 0.800490 -0.519829 0.7776513E-01 0.2934558E+00 0.2595651E+00 0.3326943E+01 0.3705988E-01 0.8958890E-01 -0.1058139E+00 -0.1622496E-01
37 -1.389870 -2.048948 -0.426375 0.2317486E+00 0.8040262E+00 0.2771953E+01 0.7493849E+01 0.6983737E-02 0.3850565E+00 -0.5691064E+00 -0.1840499E+00
38 -1.344893 -1.958031 -1.909495 0.2197400E+00 0.8446360E+00 0.2657989E+01 0.6528182E+01 0.3283896E-01 0.3705200E+00 -0.5298811E+00 -0.1593610E+00
39 0.460364 0.687759 2.301600 0.2068083E+00 0.8439814E+00 0.2865555E+01 0.5905094E+01 0.1908118E-01 0.3483214E+00 -0.4856476E+00 -0.1373261E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
21 0.418845 -0.844094 -0.782627 0.3752671E-01 0.1475219E+00 0.3036320E-01 0.1964826E+01 -0.5348217E+01 0.3666428E-01 -0.3644807E-01 0.2162042E-03
23 -0.933759 0.058501 -0.766206 0.3781316E-01 0.1484247E+00 0.3066980E-01 0.1977782E+01 -0.5231619E+01 0.3696878E-01 -0.3683138E-01 0.1374013E-03
30 0.546502 0.758727 -0.774319 0.3771782E-01 0.1486672E+00 0.3089592E-01 0.1966266E+01 -0.5477485E+01 0.3695784E-01 -0.3674888E-01 0.2089646E-03

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 18 1 3 1.959792 1.960328 23
2 29 1 4 1.960228 1.960771 23
3 31 2 3 1.964345 1.964902 23
4 34 2 6 1.957497 1.958044 23
5 25 3 10 1.750244 1.750298 21
6 26 3 11 1.731249 1.731306 21
7 36 3 13 2.188702 2.189353 25
8 27 4 5 1.960740 1.961294 23
9 37 4 7 1.731446 1.731505 21
10 38 4 12 1.749811 1.749859 21
11 22 4 13 2.193338 2.194015 25
12 20 5 6 1.957906 1.958450 23
13 32 6 8 1.749962 1.750005 21
14 33 6 9 1.731880 1.731936 21
15 19 6 13 2.200331 2.200925 25
16 35 13 14 2.000295 2.000297 23
17 28 14 15 1.685943 1.686083 21
18 24 14 16 1.686045 1.686185 21
19 39 14 17 1.686325 1.686464 21

Timing

Factor
Cpu 1259.62
System 253.17
Elapsed 1581.67


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