GENERAL INFO

Title: /Nb Nb07O22-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115246
Program: ADF 2019
Author: Buils, Jordi
Formula: HNb7O22
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 0.33
System 0.02
Elapsed 0.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.74
System 0.03
Elapsed 0.80

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.42
System 0.03
Elapsed 0.48

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -160.4909 eV
Kinetic Energy 250.7807 eV
Coulomb (Steric+OrbInt) Energy -47.3893 eV
XC Energy -234.5141 eV
Solvation -89.3083 eV
Total Bonding Energy -280.9219 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000039329
Orthogonalized Fragments: 0.00017839698205
SCF: 0.00008185237784

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
-132.25304143 -39.90957405 -129.17347379 189.12807142

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.55353532 -243.02680667 -504.33446746 223.81771233 -168.20687869 -82.26417702

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.109270 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 46.591 37.534 127.819 211.944
Internal Energy (kcal.mol-1): 0.889 0.889 69.724 71.501
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 124.674 130.635
G (kJ.mol-1 // kcal.mol-1) -27067.6 // -6469.3

QTAIM

Geometry in the CP search

Atom x y z
Nb 1.658692 1.660833 3.072092
Nb 1.919711 -1.837254 3.028330
Nb 4.488992 0.310376 1.640436
Nb 4.109363 3.637401 1.819054
Nb 3.865550 0.235685 5.307250
Nb 6.319367 2.070503 3.880210
Nb 3.547837 3.570736 5.148492
O 2.469996 0.146480 1.847577
O 3.997607 1.843451 3.477116
O 2.170918 3.030502 1.739630
O 1.697565 2.968776 4.558137
O 2.032808 0.092152 4.434199
O -0.121175 1.550629 2.772558
O 3.195547 4.828370 6.410695
O 4.220673 -1.040211 3.451265
O 2.544237 -2.890344 1.639870
O 2.043884 -2.951996 4.501442
O 0.103788 -1.714131 2.715428
O 4.918223 -0.899819 0.370583
O 4.441973 1.958448 0.639316
O 6.276210 0.646865 2.426903
O 3.671080 4.667521 3.480040
O 4.187918 4.949665 0.565602
O 6.001300 3.449591 2.424310
O 3.485504 1.840447 6.305096
O 5.812419 0.587303 5.170443
O 3.860027 -1.034185 6.592073
O 8.106925 2.242795 4.183609
O 5.535195 3.396415 5.199158
H 5.007476 -1.604622 3.571172

Total CPs

Type CP Number
3,-3 30
3,-1 45
3,+1 17
3,+3 1

CP type: (3,-3) Atom

CP # x y z rho
1 1.658692 1.660833 3.072092 0.1107181E+06
2 1.919711 -1.837254 3.028330 0.1107179E+06
3 4.488992 0.310376 1.640436 0.1107181E+06
4 4.109363 3.637401 1.819054 0.1107181E+06
5 3.865550 0.235685 5.307250 0.1107181E+06
6 6.319367 2.070503 3.880210 0.1107181E+06
7 3.547837 3.570736 5.148492 0.1107181E+06
8 2.469996 0.146480 1.847577 0.3188946E+03
9 3.997607 1.843451 3.477116 0.3188249E+03
10 2.170918 3.030502 1.739630 0.3189646E+03
11 1.697565 2.968776 4.558137 0.3189635E+03
12 2.032808 0.092152 4.434199 0.3188981E+03
13 -0.121175 1.550629 2.772558 0.3191777E+03
14 3.195547 4.828370 6.410695 0.3191511E+03
15 4.220673 -1.040211 3.451265 0.3186460E+03
16 2.544237 -2.890344 1.639870 0.3190674E+03
17 2.043884 -2.951996 4.501442 0.3190659E+03
18 0.103788 -1.714131 2.715428 0.3190721E+03
19 4.918223 -0.899819 0.370583 0.3191806E+03
20 4.441973 1.958448 0.639316 0.3189811E+03
21 6.276210 0.646865 2.426903 0.3189572E+03
22 3.671080 4.667521 3.480040 0.3189637E+03
23 4.187918 4.949665 0.565602 0.3191509E+03
24 6.001300 3.449591 2.424310 0.3189634E+03
25 3.485504 1.840447 6.305096 0.3189818E+03
26 5.812419 0.587303 5.170443 0.3189574E+03
27 3.860027 -1.034185 6.592073 0.3191794E+03
28 8.106925 2.242795 4.183609 0.3191436E+03
29 5.535195 3.396415 5.199158 0.3189640E+03
30 5.007476 -1.604622 3.571172 0.4806688E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
31 1.861795 0.846745 3.783066 0.9119566E-01 0.3520926E+00 0.3924141E+00 0.3616151E+01 0.2820110E-01 0.1117329E+00 -0.1354427E+00 -0.2370978E-01
33 3.646912 -1.679186 1.227241 0.5681917E-02 0.1798751E-01 0.4638267E-03 0.6931068E+00 0.3997086E+01 0.3517389E-02 -0.2537899E-02 0.9794900E-03
34 3.863169 -0.437416 5.988213 0.1905197E+00 0.7185180E+00 0.1918563E+01 0.6049816E+01 0.5942614E-02 0.3008739E+00 -0.4221183E+00 -0.1212444E+00
35 4.068167 -0.431402 4.360971 0.5986143E-01 0.2406602E+00 0.1644890E+00 0.2622934E+01 0.5313584E-01 0.6641152E-01 -0.7265800E-01 -0.6246475E-02
36 3.433490 0.226476 1.759620 0.1087235E+00 0.4229071E+00 0.5805432E+00 0.4035589E+01 0.2176474E-01 0.1415962E+00 -0.1774655E+00 -0.3586938E-01
42 1.986694 -2.426241 3.808742 0.1707823E+00 0.6367764E+00 0.1498359E+01 0.5688933E+01 0.8530160E-02 0.2570702E+00 -0.3549462E+00 -0.9787606E-01
43 2.251579 -2.393784 2.293330 0.1709284E+00 0.6369942E+00 0.1500170E+01 0.5695100E+01 0.9114072E-02 0.2573217E+00 -0.3553949E+00 -0.9807320E-01
44 2.203445 -0.814111 2.419466 0.4842606E-01 0.1908386E+00 0.9667513E-01 0.2323158E+01 0.5052319E-02 0.5027928E-01 -0.5284891E-01 -0.2569627E-02
45 6.142996 2.790317 3.117012 0.1093298E+00 0.4323955E+00 0.6028639E+00 0.3983787E+01 0.1207198E-02 0.1438397E+00 -0.1795806E+00 -0.3574085E-01
46 5.899164 2.762614 4.568422 0.1099627E+00 0.4353691E+00 0.6111936E+00 0.3994829E+01 0.1264389E-02 0.1450292E+00 -0.1812162E+00 -0.3618695E-01
47 6.285520 1.325310 3.118778 0.1082728E+00 0.4257433E+00 0.5888841E+00 0.3981048E+01 0.6871695E-02 0.1415782E+00 -0.1767207E+00 -0.3514241E-01
49 2.868167 1.756815 3.281198 0.4945052E-01 0.1970971E+00 0.9820852E-01 0.2329259E+01 0.3089531E-02 0.5197827E-01 -0.5468227E-01 -0.2704001E-02
53 5.422883 0.491284 2.063438 0.1233999E+00 0.4823486E+00 0.7747898E+00 0.4369620E+01 0.2463939E-01 0.1682114E+00 -0.2158357E+00 -0.4762429E-01
55 6.043044 1.294035 4.552745 0.1094884E+00 0.4309285E+00 0.6040393E+00 0.4007018E+01 0.6338959E-02 0.1437688E+00 -0.1798056E+00 -0.3603672E-01
56 0.260510 -0.070108 2.790488 0.6452517E-02 0.2047997E-01 0.6631062E-03 0.7524872E+00 0.1468510E+01 0.4055450E-02 -0.2990907E-02 0.1064543E-02
57 4.051344 2.713571 2.672778 0.4334137E-01 0.1673782E+00 0.6848351E-01 0.2201669E+01 0.8812478E-02 0.4325101E-01 -0.4465746E-01 -0.1406459E-02
59 3.779762 2.681300 4.287925 0.4336343E-01 0.1674044E+00 0.6853449E-01 0.2203193E+01 0.8654990E-02 0.4326840E-01 -0.4468570E-01 -0.1417307E-02
60 3.665369 1.086027 5.823695 0.1402665E+00 0.5471828E+00 0.1027541E+01 0.4768741E+01 0.3720027E-01 0.1999210E+00 -0.2630464E+00 -0.6312532E-01
61 3.096087 3.311454 1.784864 0.1089028E+00 0.4278856E+00 0.5938399E+00 0.3999606E+01 0.1331905E-01 0.1426215E+00 -0.1782716E+00 -0.3565011E-01
62 4.590426 3.470907 5.168194 0.1191977E+00 0.4682950E+00 0.7217257E+00 0.4248215E+01 0.7809003E-02 0.1609416E+00 -0.2048094E+00 -0.4386782E-01
63 3.879024 4.168710 2.696027 0.1164412E+00 0.4630391E+00 0.6966365E+00 0.4132123E+01 0.6761447E-02 0.1568955E+00 -0.1980312E+00 -0.4113569E-01
64 4.234827 1.103231 2.584994 0.4337502E-01 0.1683582E+00 0.7004859E-01 0.2191685E+01 0.2845268E-01 0.4343422E-01 -0.4477888E-01 -0.1344658E-02
65 3.614143 4.137359 4.267351 0.1171853E+00 0.4657227E+00 0.7060551E+00 0.4152160E+01 0.7373173E-02 0.1581936E+00 -0.1999565E+00 -0.4176291E-01
66 3.361222 4.236672 5.816978 0.1860420E+00 0.7010254E+00 0.1818490E+01 0.5959790E+01 0.1000690E-03 0.2909194E+00 -0.4065824E+00 -0.1156630E+00
67 4.150988 4.332285 1.155210 0.1859906E+00 0.7007354E+00 0.1817155E+01 0.5959512E+01 0.8213390E-04 0.2907909E+00 -0.4063980E+00 -0.1156071E+00
68 2.089360 0.874847 2.435760 0.9139308E-01 0.3535068E+00 0.3950829E+00 0.3614689E+01 0.2880506E-01 0.1121602E+00 -0.1359437E+00 -0.2378348E-01
69 1.938492 2.378554 2.374187 0.1239564E+00 0.4890734E+00 0.7935281E+00 0.4341974E+01 0.2099064E-01 0.1699932E+00 -0.2177181E+00 -0.4772489E-01
70 1.690033 2.346111 3.854090 0.1234766E+00 0.4864337E+00 0.7857052E+00 0.4337410E+01 0.2150201E-01 0.1689832E+00 -0.2163580E+00 -0.4737479E-01
71 5.118696 1.954620 3.672136 0.5105157E-01 0.2025844E+00 0.1050849E+00 0.2389767E+01 0.2801219E-02 0.5393614E-01 -0.5722617E-01 -0.3290031E-02
73 3.932476 1.067060 4.365710 0.4364190E-01 0.1694304E+00 0.7107219E-01 0.2200196E+01 0.2832532E-01 0.4377090E-01 -0.4518420E-01 -0.1413301E-02
74 2.910987 0.162946 4.840581 0.1090493E+00 0.4232838E+00 0.5830491E+00 0.4052155E+01 0.2099226E-01 0.1420144E+00 -0.1782080E+00 -0.3619350E-01
77 1.977239 -0.842746 3.752492 0.4662698E-01 0.1828927E+00 0.8820353E-01 0.2275860E+01 0.6382283E-02 0.4782539E-01 -0.4992758E-01 -0.2102198E-02
78 4.282491 2.752818 1.211888 0.9669909E-01 0.3858734E+00 0.4647953E+00 0.3638080E+01 0.2253425E-01 0.1228055E+00 -0.1491427E+00 -0.2633715E-01
79 5.099661 3.530219 2.142809 0.1193417E+00 0.4684669E+00 0.7231514E+00 0.4255213E+01 0.8743151E-02 0.1611372E+00 -0.2051578E+00 -0.4402053E-01
80 0.715440 1.602923 2.913405 0.1895636E+00 0.7219542E+00 0.1911539E+01 0.5970744E+01 0.5630052E-02 0.2999342E+00 -0.4193798E+00 -0.1194456E+00
81 2.583232 3.247615 4.832635 0.1088059E+00 0.4267769E+00 0.5916981E+00 0.4004050E+01 0.1234920E-01 0.1423310E+00 -0.1779678E+00 -0.3563676E-01
83 7.265727 2.161634 4.040798 0.1835479E+00 0.7016815E+00 0.1787882E+01 0.5821778E+01 0.3260283E-03 0.2871567E+00 -0.3988930E+00 -0.1117363E+00
85 4.372272 -0.395083 2.570220 0.6064895E-01 0.2437168E+00 0.1692991E+00 0.2647076E+01 0.5426119E-01 0.6750018E-01 -0.7407115E-01 -0.6570970E-02
86 4.461133 1.183184 1.122086 0.1397815E+00 0.5457111E+00 0.1020700E+01 0.4754082E+01 0.3696195E-01 0.1990500E+00 -0.2616722E+00 -0.6262221E-01
87 3.117334 -1.464345 3.246895 0.3683979E-01 0.1554440E+00 0.5851137E-01 0.1808150E+01 0.5660317E-01 0.3761842E-01 -0.3637584E-01 0.1242582E-02
89 4.886747 0.424921 5.224668 0.1228582E+00 0.4805573E+00 0.7679880E+00 0.4353867E+01 0.2339708E-01 0.1672713E+00 -0.2144033E+00 -0.4713199E-01
90 0.958764 -1.771991 2.862737 0.1725211E+00 0.6447100E+00 0.1534048E+01 0.5714600E+01 0.1239995E-01 0.2609625E+00 -0.3607475E+00 -0.9978499E-01
91 4.825098 -1.473341 3.543349 0.3403737E+00 -0.1672650E+01 0.6363833E+01 -0.6835989E+01 0.1180704E-02 0.1976508E+00 -0.8134641E+00 -0.6158134E+00
92 4.717038 -0.331103 0.967532 0.1907962E+00 0.7190948E+00 0.1923837E+01 0.6059589E+01 0.6165285E-02 0.3014082E+00 -0.4230428E+00 -0.1216345E+00
93 3.517765 2.659860 5.743473 0.9590174E-01 0.3826338E+00 0.4561397E+00 0.3618601E+01 0.2292595E-01 0.1214639E+00 -0.1472694E+00 -0.2580547E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
32 3.009019 1.006915 3.977583 0.2271729E-01 0.7290908E-01 0.7480784E-02 0.1722235E+01 -0.4740915E+01 0.1738345E-01 -0.1653964E-01 0.8438177E-03
38 0.572588 -0.062694 2.841391 0.6358904E-02 0.1912313E-01 0.4027215E-03 0.7864865E+00 -0.2433994E+01 0.3813859E-02 -0.2846935E-02 0.9669241E-03
39 4.156525 0.389693 3.474471 0.1682276E-01 0.5645177E-01 0.4401915E-02 0.1348231E+01 -0.5099481E+01 0.1257988E-01 -0.1104682E-01 0.1533062E-02
40 3.608314 -1.595752 1.304528 0.5676885E-02 0.1784515E-01 0.3937085E-03 0.6976054E+00 -0.5002287E+01 0.3492895E-02 -0.2524502E-02 0.9683927E-03
41 3.239853 1.033123 2.638895 0.2259475E-01 0.7236757E-01 0.7338927E-02 0.1719551E+01 -0.4589130E+01 0.1724625E-01 -0.1640061E-01 0.8456426E-03
48 3.049648 -0.841913 2.744095 0.1942669E-01 0.7271792E-01 0.4717130E-02 0.1330362E+01 -0.1587640E+01 0.1615053E-01 -0.1412159E-01 0.2028947E-02
50 2.925573 2.479519 4.070780 0.2395193E-01 0.7710273E-01 0.7933792E-02 0.1778734E+01 -0.3445944E+01 0.1856484E-01 -0.1785400E-01 0.7108418E-03
51 3.744724 1.935420 4.874173 0.2177384E-01 0.6579388E-01 0.5445399E-02 0.1778223E+01 -0.2684333E+01 0.1584049E-01 -0.1523250E-01 0.6079833E-03
52 3.172295 2.508759 2.588063 0.2383537E-01 0.7631740E-01 0.7737933E-02 0.1782486E+01 -0.3357787E+01 0.1838768E-01 -0.1769601E-01 0.6916703E-03
54 5.102046 1.250563 2.908161 0.2398997E-01 0.7742651E-01 0.8285635E-02 0.1775987E+01 -0.4069395E+01 0.1863394E-01 -0.1791125E-01 0.7226907E-03
58 3.843850 3.242076 3.477867 0.2242825E-01 0.6905004E-01 0.6403469E-02 0.1780088E+01 -0.3460719E+01 0.1662980E-01 -0.1599710E-01 0.6327048E-03
72 4.945477 2.672699 2.921308 0.2413326E-01 0.7796307E-01 0.8382926E-02 0.1781357E+01 -0.4156769E+01 0.1878051E-01 -0.1807026E-01 0.7102537E-03
75 4.216491 1.988660 2.078914 0.2175183E-01 0.6574469E-01 0.5448853E-02 0.1776556E+01 -0.2702673E+01 0.1582408E-01 -0.1521199E-01 0.6120941E-03
76 4.706671 2.643986 4.348845 0.2402186E-01 0.7717840E-01 0.8159253E-02 0.1785644E+01 -0.3955590E+01 0.1860528E-01 -0.1791596E-01 0.6893175E-03
82 4.857017 1.220222 4.354908 0.2400219E-01 0.7728386E-01 0.8215381E-02 0.1780776E+01 -0.3940951E+01 0.1861503E-01 -0.1790909E-01 0.7059380E-03
84 2.146828 -0.366368 3.114168 0.2336983E-01 0.8199397E-01 0.6072776E-02 0.1605426E+01 -0.1590754E+01 0.1915047E-01 -0.1780244E-01 0.1348027E-02
88 2.875368 -0.863749 3.728979 0.1921084E-01 0.7193722E-01 0.4570664E-02 0.1319989E+01 -0.1573640E+01 0.1594605E-01 -0.1390779E-01 0.2038254E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
37 3.318507 0.246977 3.324891 0.1060886E-01 0.4251792E-01 0.6285989E-03 0.8301480E+00 -0.3282056E+00 0.8556993E-02 -0.6484507E-02 0.2072486E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 68 1 2 2.109720 2.110067 25
2 49 1 3 2.380739 2.380750 27
3 69 1 4 1.978339 1.978611 23
4 70 1 5 1.980039 1.980313 23
5 31 1 6 2.110938 2.111289 25
6 80 1 7 1.808257 1.808264 22
7 44 2 8 2.373224 2.373844 27
8 36 2 9 2.036201 2.036552 24
9 64 3 9 2.442369 2.442401 27
10 57 3 10 2.445386 2.445390 27
11 73 3 11 2.439620 2.439651 27
12 71 3 12 2.367405 2.367416 27
13 59 3 13 2.445262 2.445266 27
14 61 4 10 2.032782 2.033150 24
15 81 5 13 2.033319 2.033685 24
16 77 6 8 2.389951 2.390580 27
17 74 6 11 2.035132 2.035481 24
18 56 7 18 3.273000 3.331724 35
19 87 8 15 2.471554 2.473975 29
20 43 8 16 1.851176 1.851216 23
21 42 8 17 1.851520 1.851564 23
22 90 8 18 1.846793 1.846816 23
23 85 9 15 2.274902 2.275897 27
24 92 9 19 1.805918 1.805934 22
25 86 9 20 1.928884 1.929055 23
26 53 9 21 1.981389 1.981752 23
27 78 10 20 2.078773 2.079163 25
28 63 10 22 2.003026 2.003294 23
29 67 10 23 1.816411 1.816412 22
30 79 10 24 1.995253 1.995566 23
31 35 11 15 2.280067 2.281083 27
32 60 11 25 1.927536 1.927700 23
33 89 11 26 1.983091 1.983456 23
34 34 11 27 1.806480 1.806496 22
35 47 12 21 2.034873 2.035212 24
36 45 12 24 2.030442 2.030737 24
37 55 12 26 2.030167 2.030503 24
38 83 12 28 1.821291 1.821291 22
39 46 12 29 2.027952 2.028244 25
40 66 13 14 1.816290 1.816291 22
41 65 13 22 2.000465 2.000728 23
42 93 13 25 2.082191 2.082583 25
43 62 13 29 1.995631 1.995942 23
44 91 15 30 0.975702 0.975707 16
45 33 16 19 3.347998 3.426589 37

Timing

Factor
Cpu 4326.52
System 366.46
Elapsed 4825.07


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