GENERAL INFO
| Title: | /PTaW P00Ta01W02O10-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/116102 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HO10TaW2 |
| 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 | 0.35 |
| System | 0.03 |
| Elapsed | 0.40 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.33 |
| System | 0.04 |
| Elapsed | 1.42 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.46 |
| System | 0.02 |
| Elapsed | 0.51 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.34 |
| System | 0.03 |
| Elapsed | 1.42 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -85.6565 | eV |
| Kinetic Energy | 106.7929 | eV |
| Coulomb (Steric+OrbInt) Energy | -29.5076 | eV |
| XC Energy | -102.8458 | eV |
| Solvation | -9.4322 | eV |
| Total Bonding Energy | -120.6492 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000015720 |
| Orthogonalized Fragments: | 0.00008990672568 |
| SCF: | 0.00011791554807 |
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 |
|---|---|---|---|
| -47.91920230 | -81.23444183 | -122.05397160 | 154.24803556 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 681.81019811 | -416.02696192 | -668.94155611 | 137.17083889 | -1147.97269527 | -818.98103700 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.042886 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.560 | 35.626 | 57.056 | 138.241 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 32.314 | 34.092 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 44.915 | 50.876 | |
| G (kJ.mol-1 // kcal.mol-1) | -11668.2 // -2788.8 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 2.651914 | 1.964366 | 12.345848 |
| W | 3.961741 | 5.152534 | 11.060678 |
| Ta | 4.387885 | 8.531819 | 12.772770 |
| O | 3.410384 | 5.589353 | 9.465216 |
| O | 5.609778 | 4.609262 | 10.905822 |
| O | 4.200633 | 1.190829 | 12.443295 |
| O | 1.969809 | 1.993355 | 13.938229 |
| O | 3.911886 | 6.623642 | 12.136606 |
| O | 3.340832 | 9.755639 | 11.906423 |
| O | 6.145294 | 8.897856 | 12.428913 |
| O | 4.086598 | 8.650264 | 14.573449 |
| O | 2.847128 | 3.743057 | 11.741106 |
| O | 1.594437 | 0.910679 | 11.187036 |
| H | 0.639679 | 0.826741 | 11.395903 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 14 |
| 3,-1 | 13 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 2.651914 | 1.964366 | 12.345848 | 0.4361416E+07 |
| 2 | 3.961741 | 5.152534 | 11.060678 | 0.4361416E+07 |
| 3 | 4.387885 | 8.531819 | 12.772770 | 0.3882648E+07 |
| 4 | 3.410384 | 5.589353 | 9.465216 | 0.3193136E+03 |
| 5 | 5.609778 | 4.609262 | 10.905822 | 0.3193193E+03 |
| 6 | 4.200633 | 1.190829 | 12.443295 | 0.3193589E+03 |
| 7 | 1.969809 | 1.993355 | 13.938229 | 0.3193635E+03 |
| 8 | 3.911886 | 6.623642 | 12.136606 | 0.3188228E+03 |
| 9 | 3.340832 | 9.755639 | 11.906423 | 0.3190395E+03 |
| 10 | 6.145294 | 8.897856 | 12.428913 | 0.3190432E+03 |
| 11 | 4.086598 | 8.650264 | 14.573449 | 0.3190417E+03 |
| 12 | 2.847128 | 3.743057 | 11.741106 | 0.3187618E+03 |
| 13 | 1.594437 | 0.910679 | 11.187036 | 0.3187076E+03 |
| 14 | 0.639679 | 0.826741 | 11.395903 | 0.4533974E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 15 | 3.379052 | 4.395283 | 11.422071 | 0.1434145E+00 | 0.6178029E+00 | 0.1192785E+01 | 0.4382800E+01 | 0.1152755E-01 | 0.2157883E+00 | -0.2771258E+00 | -0.6133753E-01 |
| 16 | 3.665207 | 5.389605 | 10.195387 | 0.2401685E+00 | 0.8628651E+00 | 0.3062644E+01 | 0.7410777E+01 | 0.1188608E-01 | 0.4102484E+00 | -0.6047805E+00 | -0.1945321E+00 |
| 17 | 4.855236 | 4.859463 | 10.974690 | 0.2410152E+00 | 0.8682832E+00 | 0.3099104E+01 | 0.7407856E+01 | 0.1115530E-01 | 0.4127188E+00 | -0.6083667E+00 | -0.1956480E+00 |
| 18 | 2.284126 | 1.979331 | 13.210611 | 0.2470651E+00 | 0.8865609E+00 | 0.3266429E+01 | 0.7561191E+01 | 0.1345592E-01 | 0.4270708E+00 | -0.6325014E+00 | -0.2054306E+00 |
| 19 | 4.141515 | 7.527287 | 12.431808 | 0.9483682E-01 | 0.4529981E+00 | 0.5549397E+00 | 0.3000165E+01 | 0.1180962E-01 | 0.1321276E+00 | -0.1510056E+00 | -0.1887803E-01 |
| 20 | 4.227384 | 8.599296 | 13.739095 | 0.1918982E+00 | 0.7211899E+00 | 0.1948411E+01 | 0.6100259E+01 | 0.1577846E-01 | 0.3035086E+00 | -0.4267196E+00 | -0.1232111E+00 |
| 21 | 3.827630 | 9.191558 | 12.309812 | 0.1922909E+00 | 0.7222867E+00 | 0.1957221E+01 | 0.6111786E+01 | 0.1515010E-01 | 0.3043170E+00 | -0.4280624E+00 | -0.1237454E+00 |
| 22 | 2.065875 | 1.408133 | 11.746924 | 0.1629852E+00 | 0.6298196E+00 | 0.1435348E+01 | 0.5320804E+01 | 0.1044768E+00 | 0.2446010E+00 | -0.3317472E+00 | -0.8714614E-01 |
| 23 | 2.768097 | 2.911343 | 12.022034 | 0.1566303E+00 | 0.6667746E+00 | 0.1427538E+01 | 0.4703562E+01 | 0.1276857E-01 | 0.2418048E+00 | -0.3169159E+00 | -0.7511111E-01 |
| 24 | 3.941909 | 5.947296 | 11.631623 | 0.1882383E+00 | 0.7680941E+00 | 0.2024575E+01 | 0.5546836E+01 | 0.4563108E-02 | 0.3055362E+00 | -0.4190488E+00 | -0.1135126E+00 |
| 25 | 5.330788 | 8.731864 | 12.589803 | 0.1927946E+00 | 0.7242980E+00 | 0.1969661E+01 | 0.6121446E+01 | 0.1506063E-01 | 0.3054560E+00 | -0.4298374E+00 | -0.1243815E+00 |
| 26 | 3.491614 | 1.544509 | 12.401195 | 0.2462915E+00 | 0.8806904E+00 | 0.3224343E+01 | 0.7571913E+01 | 0.1475648E-01 | 0.4246364E+00 | -0.6291001E+00 | -0.2044638E+00 |
| 27 | 0.852636 | 0.847763 | 11.352369 | 0.3300144E+00 | -0.1759375E+01 | 0.6346863E+01 | -0.6172717E+01 | 0.2263022E-02 | 0.1592760E+00 | -0.7583957E+00 | -0.5991197E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 26 | 1 | 6 | 1.733893 | 1.733958 | 21 |
| 2 | 18 | 1 | 7 | 1.732566 | 1.732626 | 21 |
| 3 | 23 | 1 | 12 | 1.888799 | 1.889003 | 23 |
| 4 | 22 | 1 | 13 | 1.889804 | 1.891043 | 23 |
| 5 | 16 | 2 | 4 | 1.743647 | 1.743704 | 21 |
| 6 | 17 | 2 | 5 | 1.742169 | 1.742224 | 21 |
| 7 | 24 | 2 | 8 | 1.823257 | 1.823434 | 23 |
| 8 | 15 | 2 | 12 | 1.921450 | 1.921673 | 23 |
| 9 | 19 | 3 | 8 | 2.066983 | 2.067050 | 25 |
| 10 | 21 | 3 | 9 | 1.828829 | 1.828898 | 23 |
| 11 | 25 | 3 | 10 | 1.827760 | 1.827862 | 23 |
| 12 | 20 | 3 | 11 | 1.829549 | 1.829626 | 23 |
| 13 | 27 | 13 | 14 | 0.980935 | 0.981156 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 2189.52 |
| System | 225.76 |
| Elapsed | 2531.39 |
Report data
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