GENERAL INFO

Title: /VW V01W05O19-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116022
Program: ADF 2019
Author: Buils, Jordi
Formula: O19W5V
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 0.64
System 0.02
Elapsed 0.70

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.19
System 0.04
Elapsed 1.29

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.43
System 0.01
Elapsed 0.48

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -176.6427 eV
Kinetic Energy 204.9958 eV
Coulomb (Steric+OrbInt) Energy -50.2726 eV
XC Energy -189.3638 eV
Solvation -12.5485 eV
Total Bonding Energy -223.8317 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000032978
Orthogonalized Fragments: 0.00021519268063
SCF: 0.00019599486622

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
-0.61257956 -0.44240845 2.08135910 2.21427971

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.84175698 22.05665042 4.83545366 -35.58642163 1.40587864 46.42817861

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.693790 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.305 38.362 112.171 197.837
Internal Energy (kcal.mol-1): 0.889 0.889 55.887 57.665
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 95.268 101.229
G (kJ.mol-1 // kcal.mol-1) -21599.5 // -5162.4

QTAIM

Geometry in the CP search

Atom x y z
O -2.720928 2.894806 1.676408
O 2.109562 1.246988 -0.095923
O 1.246752 -3.796431 1.574207
O -1.535050 -0.924670 1.520351
O 1.562513 4.024731 0.262812
O -3.798991 3.086214 -0.860467
O 4.275677 -0.590748 0.172813
O -0.958283 -2.804998 -0.181761
O 0.844836 -4.797415 -0.970205
O -1.021015 3.273714 -0.799495
O -2.922837 0.527908 -0.128689
O 1.073348 -1.049331 0.605991
O -3.704836 -2.174873 -0.529367
O -1.635984 -0.928992 -2.021567
O 2.346520 -2.452251 -0.908073
O 1.233261 2.767675 -2.236245
O 0.451932 0.209000 3.124581
O 2.977656 -0.195320 -2.295436
O -0.389617 1.448220 0.665872
W 0.863585 -3.305348 -0.057385
W 0.848777 2.651294 -0.536191
W -2.208383 -1.292067 -0.409215
W -2.480166 2.361652 0.031075
W 2.716043 -0.523718 -0.600139
V -0.039095 -0.046417 1.591058

Total CPs

Type CP Number
3,-3 25
3,-1 29
3,+1 5

CP type: (3,-3) Atom

CP # x y z rho
1 -2.720928 2.894806 1.676408 0.3193018E+03
2 2.109562 1.246988 -0.095923 0.3188146E+03
3 1.246752 -3.796431 1.574207 0.3193012E+03
4 -1.535050 -0.924670 1.520351 0.3191376E+03
5 1.562513 4.024731 0.262812 0.3193244E+03
6 -3.798991 3.086214 -0.860467 0.3192885E+03
7 4.275677 -0.590748 0.172813 0.3193249E+03
8 -0.958283 -2.804998 -0.181761 0.3188143E+03
9 0.844836 -4.797415 -0.970205 0.3192881E+03
10 -1.021015 3.273714 -0.799495 0.3189344E+03
11 -2.922837 0.527908 -0.128689 0.3188138E+03
12 1.073348 -1.049331 0.605991 0.3189229E+03
13 -3.704836 -2.174873 -0.529367 0.3193339E+03
14 -1.635984 -0.928992 -2.021567 0.3193216E+03
15 2.346520 -2.452251 -0.908073 0.3189349E+03
16 1.233261 2.767675 -2.236245 0.3193201E+03
17 0.451932 0.209000 3.124581 0.3194303E+03
18 2.977656 -0.195320 -2.295436 0.3193210E+03
19 -0.389617 1.448220 0.665872 0.3189254E+03
20 0.863585 -3.305348 -0.057385 0.4361416E+07
21 0.848777 2.651294 -0.536191 0.4361415E+07
22 -2.208383 -1.292067 -0.409215 0.4361415E+07
23 -2.480166 2.361652 0.031075 0.4361416E+07
24 2.716043 -0.523718 -0.600139 0.4361415E+07
25 -0.039095 -0.046417 1.591058 0.1070701E+05

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
26 -1.532416 -2.081069 -0.279529 0.1271307E+00 0.5275285E+00 0.8850748E+00 0.4198729E+01 0.1385371E-01 0.1802110E+00 -0.2285398E+00 -0.4832884E-01
28 0.207779 2.011688 0.098276 0.9513209E-01 0.3765334E+00 0.4332283E+00 0.3628174E+01 0.8238427E-01 0.1196776E+00 -0.1452218E+00 -0.2554424E-01
29 -0.148102 2.963180 -0.659242 0.1279527E+00 0.4892085E+00 0.8318444E+00 0.4576519E+01 0.6017970E-01 0.1748211E+00 -0.2273400E+00 -0.5251895E-01
30 1.507336 1.892455 -0.310339 0.1403458E+00 0.5819210E+00 0.1093202E+01 0.4488295E+01 0.3572324E-02 0.2058132E+00 -0.2661461E+00 -0.6033295E-01
31 3.562176 -0.559995 -0.182160 0.2414317E+00 0.8592295E+00 0.3075143E+01 0.7507485E+01 0.2050435E-01 0.4119821E+00 -0.6091569E+00 -0.1971748E+00
33 -1.692003 2.836596 -0.401993 0.1555231E+00 0.5897881E+00 0.1262834E+01 0.5255031E+01 0.6575867E-01 0.2274378E+00 -0.3074286E+00 -0.7999077E-01
35 -3.019751 -1.770699 -0.475341 0.2417357E+00 0.8603495E+00 0.3077031E+01 0.7513456E+01 0.2456119E-01 0.4127331E+00 -0.6103789E+00 -0.1976458E+00
36 -2.569351 -0.322186 -0.251668 0.1272716E+00 0.5283734E+00 0.8878123E+00 0.4199763E+01 0.1384669E-01 0.1805224E+00 -0.2289514E+00 -0.4842901E-01
37 -2.699305 1.379673 -0.055960 0.1571935E+00 0.6460460E+00 0.1380891E+01 0.4883605E+01 0.3151352E-01 0.2391341E+00 -0.3167566E+00 -0.7762256E-01
38 -1.398575 1.875346 0.357847 0.5053016E-01 0.1978711E+00 0.9928236E-01 0.2405186E+01 0.4477938E-01 0.5280838E-01 -0.5614898E-01 -0.3340605E-02
39 1.071622 -3.572593 0.826423 0.2387990E+00 0.8493503E+00 0.3005583E+01 0.7457280E+01 0.2768582E-02 0.4054685E+00 -0.5985995E+00 -0.1931309E+00
40 -0.103395 -3.021688 -0.125131 0.1571549E+00 0.6451260E+00 0.1378692E+01 0.4888571E+01 0.3226726E-01 0.2389270E+00 -0.3165725E+00 -0.7764551E-01
41 0.960399 -2.131474 0.285349 0.5136965E-01 0.2017397E+00 0.1036574E+00 0.2424745E+01 0.4059690E-01 0.5400525E-01 -0.5757558E-01 -0.3570333E-02
42 2.501971 -1.542754 -0.746370 0.1281635E+00 0.4898270E+00 0.8346607E+00 0.4583295E+01 0.6002540E-01 0.1751804E+00 -0.2279040E+00 -0.5272364E-01
43 -1.896532 -1.094362 -1.281486 0.2374311E+00 0.8640983E+00 0.3026176E+01 0.7260155E+01 0.2933257E-01 0.4054117E+00 -0.5947988E+00 -0.1893871E+00
44 -1.836106 -1.087997 0.598687 0.1034884E+00 0.3946824E+00 0.4996806E+00 0.3982767E+01 0.7275206E-01 0.1312774E+00 -0.1638842E+00 -0.3260681E-01
45 0.854167 -4.111835 -0.550687 0.2359592E+00 0.8828374E+00 0.3034025E+01 0.7032783E+01 0.1967106E-01 0.4058397E+00 -0.5909701E+00 -0.1851304E+00
47 2.377121 0.413600 -0.340162 0.1401887E+00 0.5809803E+00 0.1090121E+01 0.4487180E+01 0.4344258E-02 0.2054535E+00 -0.2656619E+00 -0.6020843E-01
48 1.054578 2.713135 -1.457464 0.2382426E+00 0.8779557E+00 0.3079160E+01 0.7186313E+01 0.3093879E-01 0.4092120E+00 -0.5989350E+00 -0.1897230E+00
49 1.236059 3.396423 -0.104108 0.2414718E+00 0.8591932E+00 0.3075875E+01 0.7509879E+01 0.2037710E-01 0.4120504E+00 -0.6093026E+00 -0.1972521E+00
51 0.215847 0.086189 2.386849 0.2417453E+00 0.9511662E+00 0.3927927E+01 0.6796523E+01 0.1055369E-02 0.4278870E+00 -0.6179824E+00 -0.1900954E+00
52 1.851537 -0.788099 0.037020 0.9495928E-01 0.3756108E+00 0.4311559E+00 0.3626080E+01 0.8226346E-01 0.1193516E+00 -0.1448005E+00 -0.2544889E-01
53 -0.206655 0.712804 1.117467 0.1529992E+00 0.6543162E+00 0.1583230E+01 0.4609360E+01 0.5600519E-01 0.2347185E+00 -0.3058579E+00 -0.7113944E-01
54 0.531159 -0.546679 1.087524 0.1527913E+00 0.6546614E+00 0.1581145E+01 0.4596502E+01 0.5712001E-01 0.2344916E+00 -0.3053178E+00 -0.7082624E-01
55 2.855554 -0.347330 -1.518868 0.2384488E+00 0.8784166E+00 0.3084267E+01 0.7192908E+01 0.3092612E-01 0.4096682E+00 -0.5997322E+00 -0.1900640E+00
56 1.649586 -2.836475 -0.500747 0.1555596E+00 0.5898554E+00 0.1263597E+01 0.5256488E+01 0.6570019E-01 0.2274995E+00 -0.3075352E+00 -0.8003570E-01
57 -3.192734 2.753975 -0.450692 0.2361021E+00 0.8823389E+00 0.3035493E+01 0.7043862E+01 0.1930720E-01 0.4060179E+00 -0.5914510E+00 -0.1854331E+00
58 -2.611445 2.651518 0.922363 0.2389098E+00 0.8496602E+00 0.3008332E+01 0.7460327E+01 0.2749257E-02 0.4057243E+00 -0.5990336E+00 -0.1933093E+00
59 -0.802891 -0.494737 1.546897 0.1783297E+00 0.7616398E+00 0.2164199E+01 0.5111751E+01 0.6483763E-01 0.2891613E+00 -0.3879127E+00 -0.9875140E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
27 -0.394366 -1.519409 0.495587 0.1213386E-01 0.4830259E-01 0.1595925E-02 0.9140593E+00 -0.1289745E+01 0.9890075E-02 -0.7704502E-02 0.2185573E-02
32 -1.516312 0.393531 0.533019 0.1201018E-01 0.4774496E-01 0.1564802E-02 0.9090784E+00 -0.1293227E+01 0.9765989E-02 -0.7595739E-02 0.2170250E-02
34 0.911628 0.536620 0.470642 0.1292903E-01 0.5119578E-01 0.1871822E-02 0.9586404E+00 -0.1331532E+01 0.1057756E-01 -0.8356177E-02 0.2221384E-02
46 1.497502 -1.965791 -0.077754 0.3667809E-01 0.1462645E+00 0.2672743E-01 0.1907592E+01 -0.2648835E+01 0.3600295E-01 -0.3543978E-01 0.5631663E-03
50 -1.004017 2.271795 0.006740 0.3651044E-01 0.1452935E+00 0.2621562E-01 0.1905733E+01 -0.2602218E+01 0.3575270E-01 -0.3518201E-01 0.5706826E-03

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 58 1 10 1.746236 1.746291 21
2 39 2 5 1.746445 1.746499 21
3 40 2 13 1.893415 1.893848 23
4 45 2 14 1.749245 1.749258 21
5 41 2 18 2.360864 2.361124 27
6 56 2 21 1.910639 1.911085 23
7 30 3 4 1.937909 1.938387 23
8 47 3 12 1.938414 1.938891 23
9 49 4 7 1.741882 1.741928 21
10 29 4 16 1.988179 1.989050 23
11 48 4 22 1.746870 1.746884 20
12 28 4 25 2.103798 2.104079 25
13 44 6 8 2.076435 2.077089 25
14 59 6 15 1.736148 1.736393 21
15 26 8 13 1.975714 1.976276 23
16 36 8 17 1.975209 1.975759 23
17 35 8 19 1.741595 1.741640 21
18 43 8 20 1.749040 1.749050 20
19 57 9 10 1.749039 1.749053 21
20 33 10 16 1.910714 1.911166 23
21 37 10 17 1.893172 1.893602 23
22 38 10 25 2.368063 2.368339 27
23 31 11 12 1.741955 1.742000 21
24 52 12 18 2.104629 2.104903 25
25 42 12 21 1.987614 1.988483 23
26 55 12 24 1.746516 1.746529 20
27 54 15 18 1.792686 1.792974 21
28 51 15 23 1.630349 1.630363 19
29 53 15 25 1.792422 1.792710 21

Timing

Factor
Cpu 3871.22
System 384.67
Elapsed 8601.41


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