GENERAL INFO
| Title: | /Nb Nb05O14-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115254 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HNb5O14 |
| 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 |
MOLECULAR INFO
| Charge: | -2 |
| 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 | 0.59 |
| System | 0.03 |
| Elapsed | 1.10 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.45 |
| System | 0.04 |
| Elapsed | 1.55 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.79 |
| System | 0.03 |
| Elapsed | 0.87 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -112.9051 | eV |
| Kinetic Energy | 163.8094 | eV |
| Coulomb (Steric+OrbInt) Energy | -87.2324 | eV |
| XC Energy | -133.3168 | eV |
| Solvation | -7.0136 | eV |
| Total Bonding Energy | -176.6584 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000026189 |
| Orthogonalized Fragments: | 0.00014001409546 |
| SCF: | 0.00006160367827 |
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 |
|---|---|---|---|
| -45.00948139 | -60.84152823 | -83.43516409 | 112.64533536 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 234.22593646 | -290.37961682 | -428.58132936 | 109.75759081 | -570.89590645 | -343.98352727 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.446043 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.473 | 35.516 | 78.589 | 159.578 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 46.332 | 48.109 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 76.971 | 82.932 | |
| G (kJ.mol-1 // kcal.mol-1) | -17040.2 // -4072.7 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | 5.134061 | 7.285219 | 11.008649 |
| O | 4.239988 | 4.817487 | 12.453904 |
| O | 8.267155 | 4.404116 | 8.320227 |
| O | 6.086628 | 5.376229 | 6.592365 |
| O | 5.359338 | 8.354277 | 7.151728 |
| O | 4.721871 | 7.025581 | 4.555869 |
| O | 0.655485 | 7.370617 | 8.688034 |
| O | 4.609167 | 6.265369 | 8.603062 |
| O | 5.859728 | 4.403919 | 10.020296 |
| O | 3.363890 | 8.524013 | 9.174073 |
| O | 2.765037 | 6.680673 | 6.745460 |
| O | 7.102786 | 7.081558 | 8.999438 |
| O | 5.977670 | 9.916603 | 9.583445 |
| O | 2.565114 | 5.693232 | 10.195046 |
| Nb | 4.691209 | 6.760469 | 6.312309 |
| Nb | 6.717244 | 5.258037 | 8.454241 |
| Nb | 5.380521 | 8.119762 | 9.194215 |
| Nb | 2.381537 | 6.949678 | 8.668102 |
| Nb | 4.418015 | 5.487350 | 10.820949 |
| H | 5.800225 | 10.795392 | 9.197837 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 20 |
| 3,+1 | 8 |
| 3,-1 | 27 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 5.134061 | 7.285219 | 11.008649 | 0.3190597E+03 |
| 2 | 4.239988 | 4.817487 | 12.453904 | 0.3193024E+03 |
| 3 | 8.267155 | 4.404116 | 8.320227 | 0.3193014E+03 |
| 4 | 6.086628 | 5.376229 | 6.592365 | 0.3190068E+03 |
| 5 | 5.359338 | 8.354277 | 7.151728 | 0.3190646E+03 |
| 6 | 4.721871 | 7.025581 | 4.555869 | 0.3192925E+03 |
| 7 | 0.655485 | 7.370617 | 8.688034 | 0.3192932E+03 |
| 8 | 4.609167 | 6.265369 | 8.603062 | 0.3188823E+03 |
| 9 | 5.859728 | 4.403919 | 10.020296 | 0.3190099E+03 |
| 10 | 3.363890 | 8.524013 | 9.174073 | 0.3190643E+03 |
| 11 | 2.765037 | 6.680673 | 6.745460 | 0.3190047E+03 |
| 12 | 7.102786 | 7.081558 | 8.999438 | 0.3190598E+03 |
| 13 | 5.977670 | 9.916603 | 9.583445 | 0.3186580E+03 |
| 14 | 2.565114 | 5.693232 | 10.195046 | 0.3190082E+03 |
| 15 | 4.691209 | 6.760469 | 6.312309 | 0.1107178E+06 |
| 16 | 6.717244 | 5.258037 | 8.454241 | 0.1107177E+06 |
| 17 | 5.380521 | 8.119762 | 9.194215 | 0.1107179E+06 |
| 18 | 2.381537 | 6.949678 | 8.668102 | 0.1107178E+06 |
| 19 | 4.418015 | 5.487350 | 10.820949 | 0.1107178E+06 |
| 20 | 5.800225 | 10.795392 | 9.197837 | 0.4605880E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 21 | 3.827655 | 7.297930 | 8.854042 | 0.3151234E-01 | 0.1126475E+00 | 0.1425186E-01 | 0.1923207E+01 | -0.2096400E+01 | 0.2780143E-01 | -0.2744099E-01 | 0.3604380E-03 |
| 23 | 4.935239 | 7.199789 | 7.723265 | 0.3109375E-01 | 0.1107347E+00 | 0.1359204E-01 | 0.1913307E+01 | -0.2047896E+01 | 0.2728368E-01 | -0.2688368E-01 | 0.3999988E-03 |
| 24 | 3.729277 | 6.549098 | 7.671332 | 0.2837593E-01 | 0.1010310E+00 | 0.1459046E-01 | 0.1800564E+01 | -0.6493797E+01 | 0.2441820E-01 | -0.2357865E-01 | 0.8395492E-03 |
| 25 | 5.253963 | 5.410374 | 9.364848 | 0.2816754E-01 | 0.1001054E+00 | 0.1428962E-01 | 0.1795025E+01 | -0.6587342E+01 | 0.2417139E-01 | -0.2331642E-01 | 0.8549613E-03 |
| 26 | 5.909538 | 6.484789 | 8.752526 | 0.3113982E-01 | 0.1095637E+00 | 0.1330102E-01 | 0.1938534E+01 | -0.2039240E+01 | 0.2711032E-01 | -0.2682972E-01 | 0.2806033E-03 |
| 27 | 5.362693 | 5.912620 | 7.588175 | 0.2834351E-01 | 0.1010103E+00 | 0.1457670E-01 | 0.1797505E+01 | -0.6585378E+01 | 0.2440033E-01 | -0.2354807E-01 | 0.8522526E-03 |
| 33 | 3.625087 | 6.046624 | 9.446136 | 0.2822886E-01 | 0.1002565E+00 | 0.1434119E-01 | 0.1798827E+01 | -0.6495728E+01 | 0.2422377E-01 | -0.2338340E-01 | 0.8403709E-03 |
| 43 | 4.803826 | 6.589489 | 9.882118 | 0.3065901E-01 | 0.1070684E+00 | 0.1253275E-01 | 0.1932927E+01 | -0.1993368E+01 | 0.2646787E-01 | -0.2616865E-01 | 0.2992263E-03 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 22 | 3.684411 | 6.715731 | 6.554281 | 0.1245599E+00 | 0.4784296E+00 | 0.7740249E+00 | 0.4474649E+01 | 0.2706622E-01 | 0.1689385E+00 | -0.2182695E+00 | -0.4933107E-01 |
| 28 | 6.275257 | 7.561415 | 9.087174 | 0.1132345E+00 | 0.4322241E+00 | 0.6281150E+00 | 0.4225411E+01 | 0.1110653E-01 | 0.1481342E+00 | -0.1882124E+00 | -0.4007817E-01 |
| 29 | 6.373271 | 5.326736 | 7.482064 | 0.1266830E+00 | 0.4853327E+00 | 0.8016145E+00 | 0.4537022E+01 | 0.2903142E-01 | 0.1726373E+00 | -0.2239415E+00 | -0.5130416E-01 |
| 30 | 6.913443 | 6.217725 | 8.741204 | 0.1353958E+00 | 0.5130792E+00 | 0.9211031E+00 | 0.4794801E+01 | 0.2397168E-01 | 0.1880179E+00 | -0.2477660E+00 | -0.5974810E-01 |
| 31 | 2.597418 | 6.804773 | 7.663261 | 0.1236420E+00 | 0.4752913E+00 | 0.7624012E+00 | 0.4449007E+01 | 0.2683642E-01 | 0.1673225E+00 | -0.2158222E+00 | -0.4849966E-01 |
| 32 | 3.542264 | 6.598110 | 8.636264 | 0.5487734E-01 | 0.2297728E+00 | 0.1319903E+00 | 0.2376674E+01 | 0.1974930E-01 | 0.6104944E-01 | -0.6465566E-01 | -0.3606226E-02 |
| 34 | 2.904144 | 7.774699 | 8.934078 | 0.1424469E+00 | 0.5317062E+00 | 0.1018073E+01 | 0.5035350E+01 | 0.3103594E-01 | 0.2001730E+00 | -0.2674194E+00 | -0.6724644E-01 |
| 35 | 4.322894 | 5.130278 | 11.687582 | 0.2079269E+00 | 0.7709396E+00 | 0.2269887E+01 | 0.6522949E+01 | 0.5432251E-03 | 0.3380232E+00 | -0.4833116E+00 | -0.1452883E+00 |
| 36 | 3.450759 | 5.600217 | 10.478883 | 0.1275192E+00 | 0.4883406E+00 | 0.8126143E+00 | 0.4558790E+01 | 0.2933706E-01 | 0.1741502E+00 | -0.2262152E+00 | -0.5206504E-01 |
| 37 | 4.521404 | 5.900911 | 9.671983 | 0.5196592E-01 | 0.2151568E+00 | 0.1140376E+00 | 0.2317692E+01 | 0.1898794E-01 | 0.5663727E-01 | -0.5948534E-01 | -0.2848067E-02 |
| 38 | 5.419285 | 6.034555 | 6.474617 | 0.1215294E+00 | 0.4684074E+00 | 0.7356163E+00 | 0.4386567E+01 | 0.2540944E-01 | 0.1636804E+00 | -0.2102590E+00 | -0.4657856E-01 |
| 39 | 5.671700 | 9.083343 | 9.367392 | 0.1325570E+00 | 0.5879956E+00 | 0.1043584E+01 | 0.4038718E+01 | 0.9823267E-01 | 0.1969471E+00 | -0.2468953E+00 | -0.4994822E-01 |
| 40 | 6.254574 | 4.819013 | 9.273338 | 0.1233913E+00 | 0.4755287E+00 | 0.7604169E+00 | 0.4431773E+01 | 0.2704619E-01 | 0.1670646E+00 | -0.2152470E+00 | -0.4818241E-01 |
| 41 | 2.493230 | 6.288963 | 9.465053 | 0.1213052E+00 | 0.4687807E+00 | 0.7347264E+00 | 0.4369608E+01 | 0.2477051E-01 | 0.1634796E+00 | -0.2097640E+00 | -0.4628444E-01 |
| 42 | 4.320609 | 8.314268 | 9.178231 | 0.1040195E+00 | 0.3937514E+00 | 0.5183959E+00 | 0.4026388E+01 | 0.2175638E-02 | 0.1316834E+00 | -0.1649289E+00 | -0.3324554E-01 |
| 44 | 4.794578 | 6.432747 | 10.913125 | 0.1343602E+00 | 0.5117387E+00 | 0.9093369E+00 | 0.4746234E+01 | 0.2236153E-01 | 0.1864911E+00 | -0.2450475E+00 | -0.5855643E-01 |
| 45 | 4.706996 | 6.899891 | 5.379516 | 0.2064370E+00 | 0.7679119E+00 | 0.2240464E+01 | 0.6470648E+01 | 0.1375114E-02 | 0.3350223E+00 | -0.4780666E+00 | -0.1430443E+00 |
| 46 | 4.651053 | 6.508693 | 7.504894 | 0.5322141E-01 | 0.2220426E+00 | 0.1222740E+00 | 0.2336976E+01 | 0.2099577E-01 | 0.5862827E-01 | -0.6174589E-01 | -0.3117624E-02 |
| 47 | 4.976397 | 7.152773 | 8.883533 | 0.9844891E-01 | 0.3686025E+00 | 0.4406468E+00 | 0.3924098E+01 | 0.2125611E-02 | 0.1217017E+00 | -0.1512529E+00 | -0.2955113E-01 |
| 48 | 5.042191 | 7.596443 | 6.759966 | 0.1431254E+00 | 0.5352413E+00 | 0.1030471E+01 | 0.5041868E+01 | 0.2974934E-01 | 0.2016492E+00 | -0.2694881E+00 | -0.6783889E-01 |
| 49 | 5.624432 | 5.789199 | 8.534596 | 0.5387901E-01 | 0.2243467E+00 | 0.1251845E+00 | 0.2360801E+01 | 0.1698054E-01 | 0.5945936E-01 | -0.6283206E-01 | -0.3372692E-02 |
| 50 | 7.539519 | 4.803175 | 8.382628 | 0.2075238E+00 | 0.7720348E+00 | 0.2266206E+01 | 0.6492664E+01 | 0.2918093E-03 | 0.3375292E+00 | -0.4820498E+00 | -0.1445205E+00 |
| 51 | 5.172521 | 4.926594 | 10.387424 | 0.1253269E+00 | 0.4816940E+00 | 0.7846415E+00 | 0.4490027E+01 | 0.2787942E-01 | 0.1703998E+00 | -0.2203761E+00 | -0.4997630E-01 |
| 52 | 5.245090 | 7.667822 | 10.139222 | 0.1153169E+00 | 0.4427085E+00 | 0.6573850E+00 | 0.4252557E+01 | 0.1242474E-01 | 0.1522282E+00 | -0.1937793E+00 | -0.4155108E-01 |
| 53 | 5.362120 | 8.225426 | 8.122031 | 0.1041145E+00 | 0.3962891E+00 | 0.5226156E+00 | 0.4006695E+01 | 0.1789575E-03 | 0.1322069E+00 | -0.1653415E+00 | -0.3313463E-01 |
| 54 | 5.839755 | 10.597757 | 9.284054 | 0.3348688E+00 | -0.1781480E+01 | 0.6525167E+01 | -0.6246310E+01 | 0.3029381E-02 | 0.1667398E+00 | -0.7788496E+00 | -0.6121097E+00 |
| 55 | 1.464748 | 7.171758 | 8.678241 | 0.2063266E+00 | 0.7698200E+00 | 0.2243245E+01 | 0.6448857E+01 | 0.1284879E-02 | 0.3351558E+00 | -0.4778566E+00 | -0.1427008E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 52 | 1 | 14 | 2.012306 | 2.012771 | 23 |
| 2 | 44 | 1 | 18 | 1.944296 | 1.944380 | 23 |
| 3 | 35 | 2 | 18 | 1.773965 | 1.773994 | 23 |
| 4 | 38 | 3 | 5 | 1.985383 | 1.985884 | 23 |
| 5 | 48 | 3 | 6 | 1.921262 | 1.921344 | 23 |
| 6 | 45 | 3 | 7 | 1.776600 | 1.776636 | 23 |
| 7 | 46 | 3 | 10 | 2.345080 | 2.345173 | 27 |
| 8 | 22 | 3 | 13 | 1.975885 | 1.976346 | 23 |
| 9 | 50 | 4 | 8 | 1.774646 | 1.774672 | 21 |
| 10 | 29 | 5 | 8 | 1.969322 | 1.969772 | 23 |
| 11 | 53 | 6 | 14 | 2.056015 | 2.056610 | 25 |
| 12 | 49 | 8 | 10 | 2.341121 | 2.341241 | 27 |
| 13 | 40 | 8 | 11 | 1.979237 | 1.979728 | 23 |
| 14 | 30 | 8 | 16 | 1.941935 | 1.942020 | 23 |
| 15 | 55 | 9 | 15 | 1.776750 | 1.776779 | 21 |
| 16 | 47 | 10 | 14 | 2.093615 | 2.093728 | 24 |
| 17 | 32 | 10 | 15 | 2.331276 | 2.331350 | 27 |
| 18 | 37 | 10 | 18 | 2.358151 | 2.358319 | 27 |
| 19 | 51 | 11 | 18 | 1.973171 | 1.973635 | 23 |
| 20 | 42 | 12 | 14 | 2.056849 | 2.057427 | 25 |
| 21 | 34 | 12 | 15 | 1.923422 | 1.923507 | 23 |
| 22 | 31 | 13 | 15 | 1.978886 | 1.979362 | 23 |
| 23 | 28 | 14 | 16 | 2.020396 | 2.020869 | 25 |
| 24 | 39 | 14 | 17 | 1.933061 | 1.935990 | 23 |
| 25 | 41 | 15 | 19 | 1.985930 | 1.986441 | 23 |
| 26 | 54 | 17 | 20 | 0.975936 | 0.976057 | 17 |
| 27 | 36 | 18 | 19 | 1.966567 | 1.967002 | 23 |
Timing
| Factor | |
|---|---|
| Cpu | 6228.51 |
| System | 448.45 |
| Elapsed | 6718.26 |
Report data
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