GENERAL INFO
| Title: | /Nb Nb01O03-3H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115302 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H3NbO3 |
| 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 | 0.32 |
| System | 0.03 |
| Elapsed | 0.38 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.72 |
| System | 0.04 |
| Elapsed | 0.80 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.44 |
| System | 0.02 |
| Elapsed | 0.48 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -27.0189 | eV |
| Kinetic Energy | 18.1922 | eV |
| Coulomb (Steric+OrbInt) Energy | 4.7758 | eV |
| XC Energy | -16.6395 | eV |
| Solvation | -11.9683 | eV |
| Total Bonding Energy | -32.6587 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000005471 |
| Orthogonalized Fragments: | 0.00002015295783 |
| SCF: | 0.00002155463242 |
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 |
|---|---|---|---|
| 19.99052987 | 10.34643609 | 32.23870590 | 39.31925969 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -6.04483901 | 18.52084379 | 75.12381862 | -54.66491190 | 35.58585578 | 60.70975091 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.930499 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 40.803 | 25.597 | 16.905 | 83.305 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 25.105 | 26.882 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 16.760 | 22.721 | |
| G (kJ.mol-1 // kcal.mol-1) | -3140.1 // -750.5 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Nb | 1.964172 | 1.386601 | 3.228717 |
| O | 0.848185 | 2.758060 | 3.696902 |
| O | 1.661749 | 0.108890 | 4.479550 |
| O | 3.581932 | 2.112747 | 3.649489 |
| H | 4.452353 | 1.662802 | 3.785806 |
| H | 2.191029 | -0.367755 | 5.164483 |
| H | 0.001030 | 2.693750 | 4.202562 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 7 |
| 3,-1 | 6 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 1.964172 | 1.386601 | 3.228717 | 0.1107174E+06 |
| 2 | 0.848185 | 2.758060 | 3.696902 | 0.3188398E+03 |
| 3 | 1.661749 | 0.108890 | 4.479550 | 0.3187836E+03 |
| 4 | 3.581932 | 2.112747 | 3.649489 | 0.3188321E+03 |
| 5 | 4.452353 | 1.662802 | 3.785806 | 0.4276161E+00 |
| 6 | 2.191029 | -0.367755 | 5.164483 | 0.4251917E+00 |
| 7 | 0.001030 | 2.693750 | 4.202562 | 0.4304943E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 8 | 0.184257 | 2.704806 | 4.093677 | 0.3173999E+00 | -0.1792210E+01 | 0.6226746E+01 | -0.5678523E+01 | 0.4236925E-02 | 0.1253445E+00 | -0.6987415E+00 | -0.5733971E+00 |
| 9 | 1.351636 | 2.086036 | 3.494082 | 0.1759864E+00 | 0.6682980E+00 | 0.1677345E+01 | 0.5698685E+01 | 0.1143458E+00 | 0.2700672E+00 | -0.3730598E+00 | -0.1029927E+00 |
| 10 | 1.842869 | 0.711628 | 3.903661 | 0.1788865E+00 | 0.7347776E+00 | 0.1893851E+01 | 0.5326230E+01 | 0.9809645E-01 | 0.2855293E+00 | -0.3873643E+00 | -0.1018350E+00 |
| 11 | 2.079147 | -0.265344 | 5.017916 | 0.3159874E+00 | -0.1833583E+01 | 0.6322451E+01 | -0.5509288E+01 | 0.5964726E-02 | 0.1153085E+00 | -0.6890129E+00 | -0.5737043E+00 |
| 12 | 2.836136 | 1.734798 | 3.451132 | 0.1779597E+00 | 0.6944739E+00 | 0.1782468E+01 | 0.5586762E+01 | 0.1108092E+00 | 0.2774065E+00 | -0.3811945E+00 | -0.1037880E+00 |
| 13 | 4.264041 | 1.757252 | 3.756263 | 0.3156756E+00 | -0.1793136E+01 | 0.6205706E+01 | -0.5624299E+01 | 0.6485731E-02 | 0.1213578E+00 | -0.6909996E+00 | -0.5696418E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 9 | 1 | 2 | 1.829078 | 1.831277 | 23 |
| 2 | 10 | 1 | 4 | 1.813446 | 1.816022 | 22 |
| 3 | 12 | 1 | 5 | 1.822494 | 1.824836 | 22 |
| 4 | 8 | 2 | 7 | 0.988685 | 0.988929 | 16 |
| 5 | 13 | 3 | 5 | 0.989275 | 0.989517 | 16 |
| 6 | 11 | 4 | 6 | 0.988160 | 0.988572 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 265.42 |
| System | 39.26 |
| Elapsed | 313.99 |
Report data
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