GENERAL INFO

Title: /Nb Nb06O19-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115295
Program: ADF 2019
Author: Buils, Jordi
Formula: Nb6O19
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: -8
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 0.74
System 0.03
Elapsed 1.04

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.43
System 0.02
Elapsed 0.48

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -135.0339 eV
Kinetic Energy 211.9233 eV
Coulomb (Steric+OrbInt) Energy -18.4064 eV
XC Energy -205.8719 eV
Solvation -94.6438 eV
Total Bonding Energy -242.0327 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000033855
Orthogonalized Fragments: 0.00013359243101
SCF: 0.00005997352369

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
-153.30167290 -71.17271497 -133.47852216 215.36822920

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.57581372 -316.71083890 -593.83973491 301.86413615 -275.75172539 -68.28832243

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.556290 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 46.137 36.534 100.349 183.020
Internal Energy (kcal.mol-1): 0.889 0.889 52.991 54.768
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 104.379 110.341
G (kJ.mol-1 // kcal.mol-1) -23349.3 // -5580.6

QTAIM

Geometry in the CP search

Atom x y z
Nb 1.632899 1.606608 3.062462
Nb 4.452144 0.194445 1.796800
Nb 4.096167 3.574417 1.806275
Nb 3.883808 0.125919 5.141757
Nb 6.348689 2.097042 3.885936
Nb 3.525376 3.505954 5.149294
O 2.426625 0.286641 1.755298
O 3.986877 1.853348 3.473632
O 2.136285 3.073911 1.763343
O 1.669000 3.015653 4.521549
O 1.960143 0.234429 4.512617
O -0.168290 1.424056 2.755908
O 5.841471 0.629408 5.183193
O 3.179426 4.769090 6.436947
O 4.277340 -0.936375 3.464223
O 3.795849 -1.191313 6.418359
O 8.150372 2.278656 4.192169
O 5.552757 3.413517 5.191720
O 4.803718 -1.066205 0.508474
O 4.455548 1.908350 0.717858
O 6.306755 0.688790 2.427027
O 3.702580 4.637748 3.483451
O 4.186225 4.894313 0.532351
O 6.019457 3.466466 2.434022
O 3.524548 1.793376 6.229277

Total CPs

Type CP Number
3,-3 25
3,+1 12
3,-1 36

CP type: (3,-3) Atom

CP # x y z rho
1 1.632899 1.606608 3.062462 0.1107182E+06
2 4.452144 0.194445 1.796800 0.1107182E+06
3 4.096167 3.574417 1.806275 0.1107182E+06
4 3.883808 0.125919 5.141757 0.1107182E+06
5 6.348689 2.097042 3.885936 0.1107182E+06
6 3.525376 3.505954 5.149294 0.1107182E+06
7 2.426625 0.286641 1.755298 0.3189437E+03
8 3.986877 1.853348 3.473632 0.3188085E+03
9 2.136285 3.073911 1.763343 0.3189439E+03
10 1.669000 3.015653 4.521549 0.3189436E+03
11 1.960143 0.234429 4.512617 0.3189431E+03
12 -0.168290 1.424056 2.755908 0.3191005E+03
13 5.841471 0.629408 5.183193 0.3189436E+03
14 3.179426 4.769090 6.436947 0.3191007E+03
15 4.277340 -0.936375 3.464223 0.3189442E+03
16 3.795849 -1.191313 6.418359 0.3191009E+03
17 8.150372 2.278656 4.192169 0.3191001E+03
18 5.552757 3.413517 5.191720 0.3189436E+03
19 4.803718 -1.066205 0.508474 0.3191010E+03
20 4.455548 1.908350 0.717858 0.3189437E+03
21 6.306755 0.688790 2.427027 0.3189433E+03
22 3.702580 4.637748 3.483451 0.3189443E+03
23 4.186225 4.894313 0.532351 0.3191007E+03
24 6.019457 3.466466 2.434022 0.3189430E+03
25 3.524548 1.793376 6.229277 0.3189437E+03

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
26 4.220126 1.871094 2.108903 0.2349986E-01 0.7495117E-01 0.7772044E-02 0.1772598E+01 -0.4089749E+01 0.1802763E-01 -0.1731746E-01 0.7101677E-03
27 5.001794 2.647531 2.967601 0.2344544E-01 0.7488302E-01 0.7775158E-02 0.1767369E+01 -0.4168902E+01 0.1799492E-01 -0.1726908E-01 0.7258375E-03
29 4.766536 2.623703 4.322467 0.2338271E-01 0.7443893E-01 0.7648145E-02 0.1769991E+01 -0.4036494E+01 0.1789633E-01 -0.1718293E-01 0.7134018E-03
31 3.845449 3.231958 3.475720 0.2351754E-01 0.7476274E-01 0.7688961E-02 0.1779295E+01 -0.3929156E+01 0.1800316E-01 -0.1731564E-01 0.6875222E-03
35 3.067660 2.454909 2.627880 0.2346033E-01 0.7457925E-01 0.7652648E-02 0.1776446E+01 -0.3943140E+01 0.1795013E-01 -0.1725544E-01 0.6946870E-03
36 2.832033 2.422466 3.984457 0.2350657E-01 0.7489186E-01 0.7746734E-02 0.1774846E+01 -0.4041360E+01 0.1802037E-01 -0.1731778E-01 0.7025924E-03
44 5.143971 1.284232 2.965347 0.2333708E-01 0.7440234E-01 0.7656796E-02 0.1765105E+01 -0.4109049E+01 0.1787239E-01 -0.1714419E-01 0.7281961E-03
48 4.912078 1.253050 4.316515 0.2327688E-01 0.7394466E-01 0.7519891E-02 0.1768402E+01 -0.3949918E+01 0.1777261E-01 -0.1705905E-01 0.7135597E-03
49 4.131829 0.472342 3.469689 0.2330641E-01 0.7388394E-01 0.7490249E-02 0.1773599E+01 -0.3877101E+01 0.1777401E-01 -0.1707704E-01 0.6969754E-03
52 2.986736 1.048282 3.990355 0.2349274E-01 0.7505125E-01 0.7816891E-02 0.1769341E+01 -0.4192166E+01 0.1804151E-01 -0.1732021E-01 0.7213025E-03
53 3.221813 1.073736 2.619391 0.2339071E-01 0.7439054E-01 0.7628281E-02 0.1772153E+01 -0.3998198E+01 0.1789140E-01 -0.1718516E-01 0.7062370E-03
61 3.758389 1.817860 4.838291 0.2352886E-01 0.7509661E-01 0.7809258E-02 0.1772804E+01 -0.4115025E+01 0.1806325E-01 -0.1735235E-01 0.7109006E-03

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
28 5.131455 1.971188 3.673768 0.4612151E-01 0.1823516E+00 0.8259192E-01 0.2241522E+01 0.1322720E-03 0.4742297E-01 -0.4925804E-01 -0.1835077E-02
30 4.283847 2.695995 1.243095 0.1116412E+00 0.4409909E+00 0.6282137E+00 0.4044745E+01 0.8991670E-02 0.1478191E+00 -0.1853906E+00 -0.3757141E-01
32 2.057259 0.916799 2.379881 0.1122219E+00 0.4431583E+00 0.6350480E+00 0.4059913E+01 0.9171958E-02 0.1488257E+00 -0.1868618E+00 -0.3803614E-01
33 1.813138 0.889608 3.822867 0.1114370E+00 0.4398453E+00 0.6251072E+00 0.4042925E+01 0.8885251E-02 0.1474018E+00 -0.1848422E+00 -0.3744046E-01
34 2.846593 1.734069 3.274157 0.4693133E-01 0.1857346E+00 0.8612790E-01 0.2265471E+01 0.6114972E-04 0.4848811E-01 -0.5054257E-01 -0.2054461E-02
37 2.555629 3.243010 4.814375 0.1122728E+00 0.4431839E+00 0.6354002E+00 0.4062752E+01 0.9937177E-02 0.1488867E+00 -0.1869775E+00 -0.3809077E-01
38 3.070212 3.305960 1.790118 0.1113695E+00 0.4401882E+00 0.6250278E+00 0.4035698E+01 0.8313601E-02 0.1473841E+00 -0.1847212E+00 -0.3733709E-01
39 4.212045 1.049394 2.661497 0.4671608E-01 0.1848385E+00 0.8518278E-01 0.2259079E+01 0.4894445E-03 0.4820494E-01 -0.5020027E-01 -0.1995325E-02
40 7.301419 2.193076 4.047846 0.1764442E+00 0.6729776E+00 0.1641766E+01 0.5683616E+01 0.9997619E-04 0.2715357E+00 -0.3748270E+00 -0.1032913E+00
41 5.101947 3.511448 2.141220 0.1106340E+00 0.4368505E+00 0.6154411E+00 0.4021869E+01 0.9087790E-02 0.1460149E+00 -0.1828172E+00 -0.3680227E-01
42 4.587655 3.451349 5.165065 0.1095649E+00 0.4330202E+00 0.6028638E+00 0.3992310E+01 0.7477717E-02 0.1442013E+00 -0.1801476E+00 -0.3594628E-01
43 4.039467 2.687028 2.666253 0.4728773E-01 0.1873167E+00 0.8778116E-01 0.2274840E+01 0.4692968E-03 0.4897426E-01 -0.5111934E-01 -0.2145087E-02
45 5.420938 0.459524 2.133076 0.1122202E+00 0.4429865E+00 0.6348148E+00 0.4061388E+01 0.9810608E-02 0.1487953E+00 -0.1868439E+00 -0.3804862E-01
46 4.908674 0.395984 5.157073 0.1117249E+00 0.4417404E+00 0.6297406E+00 0.4042931E+01 0.8427830E-02 0.1480370E+00 -0.1856388E+00 -0.3760187E-01
47 1.905272 2.375338 2.384239 0.1113118E+00 0.4400334E+00 0.6243987E+00 0.4033628E+01 0.8148926E-02 0.1472944E+00 -0.1845804E+00 -0.3728601E-01
50 3.390756 0.248961 1.781512 0.1100841E+00 0.4349436E+00 0.6088144E+00 0.4006097E+01 0.7508523E-02 0.1450917E+00 -0.1814475E+00 -0.3635580E-01
51 2.877894 0.189191 4.806140 0.1104508E+00 0.4357738E+00 0.6124858E+00 0.4020687E+01 0.8700785E-02 0.1456335E+00 -0.1823236E+00 -0.3669010E-01
54 6.074315 1.328123 4.563116 0.1112817E+00 0.4399650E+00 0.6241786E+00 0.4032439E+01 0.7568236E-02 0.1472496E+00 -0.1845081E+00 -0.3725841E-01
55 6.167393 2.812597 3.124640 0.1115122E+00 0.4399567E+00 0.6257644E+00 0.4046445E+01 0.8522669E-02 0.1475037E+00 -0.1850181E+00 -0.3751447E-01
56 5.923074 2.785096 4.567823 0.1128587E+00 0.4455060E+00 0.6427716E+00 0.4076784E+01 0.9365639E-02 0.1499273E+00 -0.1884781E+00 -0.3855082E-01
57 4.452084 1.097499 1.238700 0.1108395E+00 0.4377598E+00 0.6180629E+00 0.4025949E+01 0.8739305E-02 0.1463932E+00 -0.1833465E+00 -0.3695329E-01
58 3.763463 2.653863 4.285002 0.4733552E-01 0.1875153E+00 0.8799526E-01 0.2276259E+01 0.4187031E-03 0.4903727E-01 -0.5119572E-01 -0.2158450E-02
59 4.638070 -0.472186 1.115503 0.1764544E+00 0.6736820E+00 0.1643831E+01 0.5678221E+01 0.9359865E-04 0.2716685E+00 -0.3749165E+00 -0.1032480E+00
60 3.937416 1.016204 4.281454 0.4677833E-01 0.1851213E+00 0.8547302E-01 0.2260640E+01 0.5175967E-03 0.4829074E-01 -0.5030115E-01 -0.2010415E-02
62 0.680384 1.510076 2.900373 0.1765656E+00 0.6743877E+00 0.1646830E+01 0.5678238E+01 0.1151981E-03 0.2719535E+00 -0.3753101E+00 -0.1033566E+00
63 3.696146 1.005027 5.704428 0.1114805E+00 0.4401209E+00 0.6258782E+00 0.4043022E+01 0.8837566E-02 0.1474959E+00 -0.1849616E+00 -0.3746570E-01
64 4.358826 -0.391022 2.675733 0.1116122E+00 0.4412284E+00 0.6281079E+00 0.4040819E+01 0.8041504E-02 0.1478266E+00 -0.1853460E+00 -0.3751948E-01
65 4.143823 4.272405 1.132616 0.1763811E+00 0.6740542E+00 0.1643823E+01 0.5671159E+01 0.5756855E-04 0.2716202E+00 -0.3747269E+00 -0.1031067E+00
66 3.889699 4.124227 2.690198 0.1110265E+00 0.4390152E+00 0.6210300E+00 0.4025728E+01 0.8370533E-02 0.1468090E+00 -0.1838642E+00 -0.3705522E-01
67 3.837253 -0.570644 5.816846 0.1764633E+00 0.6737554E+00 0.1644059E+01 0.5678079E+01 0.8263874E-04 0.2716941E+00 -0.3749494E+00 -0.1032552E+00
68 3.526759 2.603558 5.707965 0.1109868E+00 0.4385473E+00 0.6202029E+00 0.4027623E+01 0.8965344E-02 0.1466872E+00 -0.1837375E+00 -0.3705035E-01
69 1.660736 2.344662 3.827247 0.1099062E+00 0.4341215E+00 0.6066932E+00 0.4002874E+01 0.7456066E-02 0.1447592E+00 -0.1809879E+00 -0.3622878E-01
70 6.317755 1.359361 3.121274 0.1100471E+00 0.4346591E+00 0.6083992E+00 0.4006473E+01 0.7088577E-02 0.1450036E+00 -0.1813424E+00 -0.3633883E-01
71 3.342441 4.173914 5.830229 0.1763636E+00 0.6740737E+00 0.1643682E+01 0.5670055E+01 0.8589069E-04 0.2715971E+00 -0.3746757E+00 -0.1030787E+00
72 3.619967 4.091951 4.271145 0.1117771E+00 0.4418220E+00 0.6302369E+00 0.4045327E+01 0.8523191E-02 0.1481084E+00 -0.1857614E+00 -0.3765294E-01
73 4.090229 -0.423348 4.257639 0.1110797E+00 0.4393122E+00 0.6216474E+00 0.4026219E+01 0.8075187E-02 0.1469174E+00 -0.1840066E+00 -0.3708929E-01

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 32 1 2 2.020147 2.020437 24
2 34 1 3 2.402323 2.402325 27
3 47 1 4 2.023385 2.023680 24
4 69 1 5 2.028705 2.029003 24
5 33 1 6 2.023094 2.023387 24
6 62 1 7 1.836186 1.836186 23
7 50 2 9 2.028041 2.028339 24
8 39 3 9 2.404205 2.404205 27
9 43 3 10 2.398771 2.398775 27
10 60 3 11 2.403597 2.403597 27
11 28 3 12 2.409883 2.409883 27
12 58 3 13 2.398318 2.398320 26
13 38 4 10 2.023237 2.023528 24
14 37 5 13 2.020046 2.020335 25
15 51 6 11 2.026839 2.027133 24
16 46 8 11 2.021797 2.022090 25
17 54 8 12 2.023387 2.023683 25
18 64 9 15 2.022277 2.022570 24
19 59 9 19 1.836472 1.836472 22
20 57 9 20 2.025240 2.025534 24
21 45 9 21 2.020185 2.020476 24
22 30 10 20 2.022273 2.022564 24
23 66 10 22 2.024476 2.024772 25
24 65 10 23 1.836605 1.836605 23
25 41 10 24 2.026022 2.026315 25
26 73 11 15 2.024217 2.024512 24
27 67 11 16 1.836451 1.836451 22
28 63 11 25 2.022915 2.023206 25
29 40 12 17 1.836526 1.836526 22
30 56 12 18 2.017841 2.018125 23
31 70 12 21 2.028139 2.028439 25
32 55 12 24 2.022812 2.023105 25
33 71 13 14 1.836640 1.836640 23
34 42 13 18 2.029931 2.030230 25
35 72 13 22 2.021729 2.022023 25
36 68 13 25 2.024670 2.024964 25

Timing

Factor
Cpu 2548.27
System 239.80
Elapsed 2866.89


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