GENERAL INFO

Title: /VMo V01Mo03O13-3H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116126
Program: ADF 2019
Author: Buils, Jordi
Formula: H3Mo3O13V
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 0.37

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.65
System 0.04
Elapsed 0.73

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.63
System 0.02
Elapsed 0.69

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.42
System 0.01
Elapsed 0.47

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -105.4631 eV
Kinetic Energy 138.2882 eV
Coulomb (Steric+OrbInt) Energy -72.2997 eV
XC Energy -106.9869 eV
Solvation -1.2083 eV
Total Bonding Energy -147.6698 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000029600
Orthogonalized Fragments: 0.00012858194701
SCF: 0.00007515341995

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
-0.42389149 1.32164020 6.69472376 6.83708586

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.57659510 0.19901338 1.16640356 -11.91614364 -3.25010522 24.49273874

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.917847 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.830 34.968 86.563 166.361
Internal Energy (kcal.mol-1): 0.889 0.889 56.952 58.729
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 70.059 76.021
G (kJ.mol-1 // kcal.mol-1) -14207.3 // -3395.6

QTAIM

Geometry in the CP search

Atom x y z
O -1.700025 0.431146 -1.565043
O 1.286235 1.329571 -1.519405
O 0.574276 -1.783265 -1.591019
O -2.018420 -2.223704 -0.073331
O 3.016489 -0.685528 -2.741138
O 2.942957 -0.736383 -0.012301
O -0.828133 3.014832 -2.626627
O -0.805464 2.796144 0.118483
O -2.039457 -2.198916 -2.805720
O 0.049623 -0.125222 0.568667
O 1.584628 -0.226268 2.886118
O -1.227728 -1.101166 2.834363
O -0.552040 1.698892 2.550590
Mo -0.518174 1.908843 -1.352395
Mo -1.309942 -1.456746 -1.438018
Mo 1.963526 -0.473411 -1.399487
V -0.032410 0.055411 2.201146
H -0.684772 2.234480 1.706223
H 1.683249 -0.008342 3.839870
H -1.384418 -1.055651 3.803981

Total CPs

Type CP Number
3,-3 20
3,-1 26
3,+1 8
3,+3 1

CP type: (3,-3) Atom

CP # x y z rho
1 -1.700025 0.431146 -1.565043 0.3190126E+03
2 1.286235 1.329571 -1.519405 0.3190177E+03
3 0.574276 -1.783265 -1.591019 0.3190207E+03
4 -2.018420 -2.223704 -0.073331 0.3195485E+03
5 3.016489 -0.685528 -2.741138 0.3195402E+03
6 2.942957 -0.736383 -0.012301 0.3195492E+03
7 -0.828133 3.014832 -2.626627 0.3195556E+03
8 -0.805464 2.796144 0.118483 0.3194097E+03
9 -2.039457 -2.198916 -2.805720 0.3195398E+03
10 0.049623 -0.125222 0.568667 0.3193575E+03
11 1.584628 -0.226268 2.886118 0.3188462E+03
12 -1.227728 -1.101166 2.834363 0.3188474E+03
13 -0.552040 1.698892 2.550590 0.3189012E+03
14 -0.518174 1.908843 -1.352395 0.1240646E+06
15 -1.309942 -1.456746 -1.438018 0.1240644E+06
16 1.963526 -0.473411 -1.399487 0.1240645E+06
17 -0.032410 0.055411 2.201146 0.1070727E+05
18 -0.684772 2.234480 1.706223 0.4267509E+00
19 1.683249 -0.008342 3.839870 0.4526740E+00
20 -1.384418 -1.055651 3.803981 0.4528542E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
21 -1.501440 -0.458379 -1.497800 0.1339171E+00 0.5473340E+00 0.9567698E+00 0.4413205E+01 0.2448137E-01 0.1918680E+00 -0.2469026E+00 -0.5503454E-01
22 -1.702445 -1.856142 -2.170039 0.2392483E+00 0.8311686E+00 0.2965242E+01 0.7644317E+01 0.1027827E-01 0.4032663E+00 -0.5987404E+00 -0.1954741E+00
23 -1.691217 -1.869499 -0.706541 0.2401793E+00 0.8246310E+00 0.2977610E+01 0.7754958E+01 0.2228085E-02 0.4038959E+00 -0.6016341E+00 -0.1977382E+00
24 -1.582286 -1.609583 1.355889 0.4283760E-02 0.1820569E-01 0.5531105E-03 0.4276757E+00 0.3720612E+00 0.3358704E-02 -0.2165985E-02 0.1192719E-02
25 -0.312868 -1.614496 -1.512069 0.1392218E+00 0.5619485E+00 0.1028263E+01 0.4585946E+01 0.2727518E-01 0.2010358E+00 -0.2615845E+00 -0.6054867E-01
28 -0.588040 -0.750814 -0.420166 0.1920536E-01 0.7315555E-01 0.9727387E-02 0.1297388E+01 0.1195913E+00 0.1614722E-01 -0.1400556E-01 0.2141665E-02
29 2.192613 -0.448892 1.404086 0.4093153E-02 0.1727158E-01 0.4902344E-03 0.4178729E+00 0.4799608E+00 0.3179319E-02 -0.2040743E-02 0.1138577E-02
31 -0.635164 -0.521358 2.549131 0.1609043E+00 0.6579988E+00 0.1713871E+01 0.4985027E+01 0.1156617E+00 0.2463391E+00 -0.3281784E+00 -0.8183935E-01
33 0.948928 -0.290242 -0.401999 0.1915517E-01 0.7280747E-01 0.9656256E-02 0.1297918E+01 0.1280467E+00 0.1607200E-01 -0.1394213E-01 0.2129866E-02
34 0.779308 -0.078191 2.574544 0.1612916E+00 0.6611118E+00 0.1728080E+01 0.4981473E+01 0.1138580E+00 0.2474066E+00 -0.3295352E+00 -0.8212864E-01
35 1.219851 -1.153907 -1.494017 0.1390047E+00 0.5614440E+00 0.1025143E+01 0.4578140E+01 0.2721397E-01 0.2006727E+00 -0.2609844E+00 -0.6031172E-01
36 0.279544 -0.850405 -0.547081 0.1724502E-01 0.6601470E-01 0.6778885E-02 0.1201560E+01 0.3134729E+01 0.1430748E-01 -0.1211128E-01 0.2196199E-02
38 2.529966 -0.587667 -2.117525 0.2392116E+00 0.8312409E+00 0.2964631E+01 0.7641699E+01 0.1002786E-01 0.4032107E+00 -0.5986112E+00 -0.1954005E+00
39 2.490684 -0.615004 -0.655917 0.2401013E+00 0.8248371E+00 0.2976066E+01 0.7748827E+01 0.1885747E-02 0.4037862E+00 -0.6013631E+00 -0.1975769E+00
40 -1.130904 1.118586 -1.458706 0.1441194E+00 0.5830219E+00 0.1113538E+01 0.4682369E+01 0.2739986E-01 0.2109171E+00 -0.2760788E+00 -0.6516167E-01
43 -0.219401 0.830483 -0.383404 0.1647148E-01 0.6036383E-01 0.6061299E-02 0.1217281E+01 0.2291754E+00 0.1312229E-01 -0.1115363E-01 0.1968664E-02
45 1.592423 0.472045 -1.456212 0.1347136E+00 0.5501757E+00 0.9690275E+00 0.4434019E+01 0.2457736E-01 0.1933414E+00 -0.2491388E+00 -0.5579743E-01
46 -0.654502 2.113204 1.892848 0.3058127E+00 -0.1552967E+01 0.5235023E+01 -0.6159472E+01 0.1701028E-02 0.1397328E+00 -0.6677074E+00 -0.5279745E+00
47 -0.684888 2.503492 -2.034708 0.2413095E+00 0.8338630E+00 0.3007190E+01 0.7729341E+01 0.4257127E-02 0.4075276E+00 -0.6065895E+00 -0.1990619E+00
48 -0.671149 2.380681 -0.563050 0.2252162E+00 0.7949200E+00 0.2635633E+01 0.7226964E+01 0.1791976E-01 0.3718558E+00 -0.5449815E+00 -0.1731258E+00
49 -0.716245 2.392794 1.168355 0.4415728E-01 0.1251457E+00 0.8722326E-01 0.3037626E+01 0.2160891E-01 0.3669704E-01 -0.4210764E-01 -0.5410601E-02
50 0.430541 1.588251 -1.435148 0.1447938E+00 0.5850731E+00 0.1124557E+01 0.4702400E+01 0.2815824E-01 0.2121475E+00 -0.2780267E+00 -0.6587922E-01
51 0.009976 -0.037584 1.357890 0.2281267E+00 0.9371293E+00 0.3594346E+01 0.6262878E+01 0.5418692E-02 0.4007351E+00 -0.5671880E+00 -0.1664528E+00
52 -0.297617 0.896752 2.358305 0.1712543E+00 0.6909973E+00 0.1958777E+01 0.5266709E+01 0.1055540E+00 0.2668030E+00 -0.3608566E+00 -0.9405363E-01
54 1.657357 -0.056264 3.626000 0.3295754E+00 -0.1739761E+01 0.6169073E+01 -0.6228473E+01 0.1995399E-02 0.1615421E+00 -0.7580243E+00 -0.5964822E+00
55 -1.346637 -1.062971 3.586581 0.3296547E+00 -0.1738670E+01 0.6166169E+01 -0.6234881E+01 0.1766412E-02 0.1619050E+00 -0.7584775E+00 -0.5965725E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
26 -1.312007 -1.355380 1.186847 0.4021442E-02 0.1714987E-01 0.2860746E-03 0.4086224E+00 -0.1773442E+01 0.3150303E-02 -0.2013140E-02 0.1137163E-02
30 0.053321 -0.019675 -1.371883 0.8971478E-02 0.2541025E-01 0.3864445E-03 0.1050455E+01 -0.1164906E+01 0.5347223E-02 -0.4341882E-02 0.1005341E-02
32 1.867140 -0.391770 1.243230 0.3909252E-02 0.1656047E-01 0.2768267E-03 0.4036733E+00 -0.1881817E+01 0.3038620E-02 -0.1937124E-02 0.1101496E-02
37 0.579506 -0.698853 -0.559404 0.1695201E-01 0.6164190E-01 0.4827946E-02 0.1250564E+01 -0.3268872E+01 0.1348562E-01 -0.1156075E-01 0.1924861E-02
41 -0.551212 0.517292 -0.522336 0.1536085E-01 0.5475073E-01 0.3612892E-02 0.1194672E+01 -0.2754507E+01 0.1185050E-01 -0.1001332E-01 0.1837179E-02
42 -0.408761 1.396975 0.792790 0.8725224E-02 0.3441589E-01 0.1062896E-02 0.7404262E+00 -0.1600522E+01 0.6797750E-02 -0.4991527E-02 0.1806223E-02
44 -0.047670 -0.888294 -0.566746 0.1696612E-01 0.6176828E-01 0.4854125E-02 0.1249737E+01 -0.3300120E+01 0.1351113E-01 -0.1158020E-01 0.1930937E-02
53 0.260149 0.744523 -0.513453 0.1520990E-01 0.5405385E-01 0.3541052E-02 0.1190320E+01 -0.2819670E+01 0.1168986E-01 -0.9866267E-02 0.1823597E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
27 0.050476 -0.019404 -1.197147 0.8926196E-02 0.2638611E-01 0.2863561E-03 0.1003110E+01 -0.7525550E+00 0.5500525E-02 -0.4404523E-02 0.1096002E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 40 1 3 1.904096 1.904473 23
2 21 1 4 1.931951 1.932339 23
3 50 2 3 1.902457 1.902829 23
4 45 2 6 1.929728 1.930113 23
5 47 3 10 1.715504 1.715557 21
6 48 3 11 1.741643 1.741745 21
7 43 3 13 2.854872 2.856010 31
8 25 4 5 1.918411 1.918794 23
9 23 4 7 1.718295 1.718373 21
10 22 4 12 1.718609 1.718688 21
11 28 4 13 2.765530 2.766428 31
12 35 5 6 1.918962 1.919350 23
13 36 5 13 2.772834 2.783146 31
14 38 6 8 1.718648 1.718724 21
15 39 6 9 1.718350 1.718427 21
16 33 6 13 2.767289 2.768181 31
17 24 7 16 3.215582 3.220744 35
18 29 9 15 3.241313 3.248000 35
19 49 11 18 1.688475 1.693132 22
20 51 13 14 1.644490 1.644520 20
21 34 14 15 1.778579 1.779769 21
22 31 14 16 1.779724 1.780907 21
23 52 14 17 1.758738 1.759388 21
24 54 15 19 0.983290 0.983508 17
25 55 16 20 0.983251 0.983468 18
26 46 17 18 1.008677 1.008758 16

Timing

Factor
Cpu 2035.03
System 369.84
Elapsed 2505.91


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