GENERAL INFO
| Title: | /AsTaW As01Ta01W02O13-1H-iso-1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114852 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HAsO13TaW2 |
| 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: | -3 |
| 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 | 0.54 |
| System | 0.03 |
| Elapsed | 4.06 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.02 |
| System | 0.03 |
| Elapsed | 1.77 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.80 |
| System | 0.06 |
| Elapsed | 3.65 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.80 |
| System | 0.05 |
| Elapsed | 2.84 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.68 |
| System | 0.05 |
| Elapsed | 1.23 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -115.1058 | eV |
| Kinetic Energy | 138.2104 | eV |
| Coulomb (Steric+OrbInt) Energy | -19.9721 | eV |
| XC Energy | -137.9193 | eV |
| Solvation | -14.9808 | eV |
| Total Bonding Energy | -149.7676 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000019926 |
| Orthogonalized Fragments: | 0.00018394036889 |
| SCF: | 0.00013805733522 |
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 |
|---|---|---|---|
| 3.46297900 | 7.77546603 | -0.35315567 | 8.51908530 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 7.54128991 | -7.95422438 | -3.13193468 | 9.64330606 | -1.58081656 | -17.18459597 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.400585 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.036 | 35.523 | 76.807 | 158.366 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 44.065 | 45.842 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 66.613 | 72.575 | |
| G (kJ.mol-1 // kcal.mol-1) | -14453.6 // -3454.5 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -1.956055 | 0.254625 | -1.375111 |
| O | 1.062614 | 1.485691 | -1.578968 |
| O | 0.905618 | -1.798516 | -1.494114 |
| O | -1.693846 | -2.625756 | 0.196948 |
| O | 2.988875 | -0.264061 | -2.587674 |
| O | 2.980920 | -0.302043 | 0.174066 |
| O | -1.287472 | 2.793286 | -2.386632 |
| O | -1.068017 | 2.623864 | 0.374415 |
| O | -1.716709 | -2.356983 | -2.646641 |
| O | 0.066242 | -0.035017 | 0.177565 |
| O | 0.966518 | -1.157688 | 2.684175 |
| O | -1.681915 | -0.008206 | 2.424937 |
| O | 0.657783 | 1.603269 | 2.335360 |
| W | -0.796172 | 1.706321 | -1.104118 |
| W | 1.912745 | -0.232761 | -1.203239 |
| Ta | -1.094505 | -1.600868 | -1.137165 |
| As | -0.064067 | -0.033243 | 2.020380 |
| H | 0.083844 | 2.196287 | 1.780516 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 18 |
| 3,-1 | 21 |
| 3,+1 | 4 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -1.956055 | 0.254625 | -1.375111 | 0.3189391E+03 |
| 2 | 1.062614 | 1.485691 | -1.578968 | 0.3189354E+03 |
| 3 | 0.905618 | -1.798516 | -1.494114 | 0.3189262E+03 |
| 4 | -1.693846 | -2.625756 | 0.196948 | 0.3191562E+03 |
| 5 | 2.988875 | -0.264061 | -2.587674 | 0.3192698E+03 |
| 6 | 2.980920 | -0.302043 | 0.174066 | 0.3193093E+03 |
| 7 | -1.287472 | 2.793286 | -2.386632 | 0.3192790E+03 |
| 8 | -1.068017 | 2.623864 | 0.374415 | 0.3192465E+03 |
| 9 | -1.716709 | -2.356983 | -2.646641 | 0.3191157E+03 |
| 10 | 0.066242 | -0.035017 | 0.177565 | 0.3189220E+03 |
| 11 | 0.966518 | -1.157688 | 2.684175 | 0.3192243E+03 |
| 12 | -1.681915 | -0.008206 | 2.424937 | 0.3192296E+03 |
| 13 | 0.657783 | 1.603269 | 2.335360 | 0.3189131E+03 |
| 14 | -0.796172 | 1.706321 | -1.104118 | 0.4361416E+07 |
| 15 | 1.912745 | -0.232761 | -1.203239 | 0.4361415E+07 |
| 16 | -1.094505 | -1.600868 | -1.137165 | 0.3882646E+07 |
| 17 | -0.064067 | -0.033243 | 2.020380 | 0.4276126E+05 |
| 18 | 0.083844 | 2.196287 | 1.780516 | 0.4516751E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 19 | -1.532798 | -0.616311 | -1.254122 | 0.1033514E+00 | 0.4326056E+00 | 0.5690740E+00 | 0.3625614E+01 | 0.5759985E-01 | 0.1374535E+00 | -0.1667555E+00 | -0.2930207E-01 |
| 21 | -0.851363 | -0.019548 | 2.214723 | 0.1985192E+00 | 0.5453043E+00 | 0.1499565E+01 | 0.8537130E+01 | 0.7534270E-02 | 0.2848563E+00 | -0.4333865E+00 | -0.1485302E+00 |
| 22 | -1.407946 | 0.922985 | -1.240194 | 0.1693402E+00 | 0.6335170E+00 | 0.1483230E+01 | 0.5637955E+01 | 0.5039003E-01 | 0.2544087E+00 | -0.3504381E+00 | -0.9602943E-01 |
| 24 | -0.037388 | -1.688493 | -1.316597 | 0.1082065E+00 | 0.4507826E+00 | 0.6279623E+00 | 0.3756081E+01 | 0.5519185E-01 | 0.1456794E+00 | -0.1786632E+00 | -0.3298378E-01 |
| 25 | -0.499343 | -0.795407 | -0.440937 | 0.5326614E-01 | 0.2183825E+00 | 0.1236274E+00 | 0.2379472E+01 | 0.1090391E-01 | 0.5804856E-01 | -0.6150148E-01 | -0.3452920E-02 |
| 26 | -0.001048 | -0.034080 | 1.134535 | 0.1309494E+00 | 0.2882575E+00 | 0.4959507E+00 | 0.8072441E+01 | 0.9960053E-02 | 0.1449988E+00 | -0.2179332E+00 | -0.7293444E-01 |
| 27 | 0.439190 | -0.579610 | 2.341241 | 0.2004613E+00 | 0.5533340E+00 | 0.1545777E+01 | 0.8550867E+01 | 0.1156392E-01 | 0.2893676E+00 | -0.4404016E+00 | -0.1510341E+00 |
| 29 | 0.273417 | 0.756015 | 2.161878 | 0.1444909E+00 | 0.3086229E+00 | 0.6221930E+00 | 0.8883532E+01 | 0.6314777E-01 | 0.1656730E+00 | -0.2541904E+00 | -0.8851731E-01 |
| 30 | 0.960899 | -0.127787 | -0.475963 | 0.5893741E-01 | 0.2277995E+00 | 0.1388087E+00 | 0.2700094E+01 | 0.1936126E-01 | 0.6359491E-01 | -0.7023995E-01 | -0.6645042E-02 |
| 32 | 0.192117 | 1.574767 | -1.345025 | 0.1468757E+00 | 0.5627964E+00 | 0.1118436E+01 | 0.5006244E+01 | 0.5042743E-01 | 0.2111951E+00 | -0.2816910E+00 | -0.7049597E-01 |
| 33 | 1.365530 | -1.064219 | -1.349297 | 0.1663763E+00 | 0.6245638E+00 | 0.1431647E+01 | 0.5552931E+01 | 0.4790125E-01 | 0.2486006E+00 | -0.3410603E+00 | -0.9245968E-01 |
| 34 | 1.448645 | 0.674037 | -1.390033 | 0.1385147E+00 | 0.5350365E+00 | 0.9887698E+00 | 0.4775913E+01 | 0.4976047E-01 | 0.1956431E+00 | -0.2575270E+00 | -0.6188395E-01 |
| 35 | 2.493497 | -0.249083 | -1.951083 | 0.2330994E+00 | 0.8849980E+00 | 0.2984035E+01 | 0.6874474E+01 | 0.2496017E-01 | 0.4009953E+00 | -0.5807411E+00 | -0.1797458E+00 |
| 36 | 2.492434 | -0.270563 | -0.457314 | 0.2402157E+00 | 0.8565289E+00 | 0.3050862E+01 | 0.7468042E+01 | 0.2855800E-02 | 0.4092796E+00 | -0.6044269E+00 | -0.1951473E+00 |
| 37 | -1.428637 | -2.006794 | -1.948885 | 0.2075103E+00 | 0.7941208E+00 | 0.2339933E+01 | 0.6311407E+01 | 0.2929087E-01 | 0.3411876E+00 | -0.4838450E+00 | -0.1426574E+00 |
| 38 | -1.419040 | -2.154756 | -0.419720 | 0.2158273E+00 | 0.7813690E+00 | 0.2442979E+01 | 0.6848588E+01 | 0.7159767E-02 | 0.3531980E+00 | -0.5110537E+00 | -0.1578557E+00 |
| 39 | -0.351773 | 0.808632 | -0.430415 | 0.5804653E-01 | 0.2207556E+00 | 0.1306344E+00 | 0.2716409E+01 | 0.2445008E-01 | 0.6177854E-01 | -0.6836818E-01 | -0.6589636E-02 |
| 40 | -0.313194 | 2.295489 | 1.266812 | 0.3036394E-01 | 0.9920818E-01 | 0.3691227E-01 | 0.2052718E+01 | 0.3631027E-01 | 0.2501996E-01 | -0.2523788E-01 | -0.2179184E-03 |
| 41 | 0.211494 | 2.060622 | 1.905301 | 0.3240306E+00 | -0.1640648E+01 | 0.5830259E+01 | -0.6420586E+01 | 0.1668191E-01 | 0.1654720E+00 | -0.7411059E+00 | -0.5756339E+00 |
| 42 | -1.061178 | 2.293149 | -1.796995 | 0.2344872E+00 | 0.8900882E+00 | 0.3020189E+01 | 0.6903120E+01 | 0.2036906E-01 | 0.4043641E+00 | -0.5862062E+00 | -0.1818421E+00 |
| 43 | -0.941862 | 2.201446 | -0.303499 | 0.2297546E+00 | 0.8269860E+00 | 0.2789576E+01 | 0.7181615E+01 | 0.9760483E-02 | 0.3852933E+00 | -0.5638401E+00 | -0.1785468E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 20 | -0.891254 | -0.178119 | -0.688933 | 0.3045560E-01 | 0.1124470E+00 | 0.1443259E-01 | 0.1820164E+01 | -0.2173610E+01 | 0.2726917E-01 | -0.2642659E-01 | 0.8425842E-03 |
| 23 | 0.205870 | -0.947820 | -0.729251 | 0.3038036E-01 | 0.1124501E+00 | 0.1459090E-01 | 0.1812626E+01 | -0.2233534E+01 | 0.2723460E-01 | -0.2635667E-01 | 0.8779260E-03 |
| 28 | -0.269456 | 1.383365 | 0.925718 | 0.1106075E-01 | 0.4424024E-01 | 0.1324213E-02 | 0.8552699E+00 | -0.1281257E+01 | 0.8949930E-02 | -0.6839799E-02 | 0.2110131E-02 |
| 31 | 0.543670 | 0.666473 | -0.735366 | 0.3327706E-01 | 0.1311775E+00 | 0.2384002E-01 | 0.1808543E+01 | -0.5239589E+01 | 0.3174792E-01 | -0.3070147E-01 | 0.1046451E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 22 | 1 | 3 | 1.877815 | 1.878118 | 24 |
| 2 | 19 | 1 | 4 | 2.059548 | 2.060116 | 25 |
| 3 | 32 | 2 | 3 | 1.931125 | 1.931671 | 26 |
| 4 | 34 | 2 | 6 | 1.953708 | 1.954276 | 26 |
| 5 | 42 | 3 | 10 | 1.751489 | 1.751498 | 23 |
| 6 | 43 | 3 | 11 | 1.761206 | 1.761257 | 23 |
| 7 | 39 | 3 | 13 | 2.327816 | 2.328724 | 27 |
| 8 | 24 | 4 | 5 | 2.041316 | 2.041853 | 24 |
| 9 | 38 | 4 | 7 | 1.785907 | 1.785976 | 22 |
| 10 | 37 | 4 | 12 | 1.799268 | 1.799283 | 22 |
| 11 | 25 | 4 | 13 | 2.351115 | 2.352216 | 27 |
| 12 | 33 | 5 | 6 | 1.884277 | 1.884570 | 25 |
| 13 | 35 | 6 | 8 | 1.753766 | 1.753778 | 22 |
| 14 | 36 | 6 | 9 | 1.744353 | 1.744397 | 23 |
| 15 | 30 | 6 | 13 | 2.314151 | 2.315430 | 27 |
| 16 | 40 | 11 | 18 | 1.867278 | 1.879851 | 25 |
| 17 | 26 | 13 | 14 | 1.847418 | 1.847432 | 25 |
| 18 | 27 | 14 | 15 | 1.663462 | 1.663508 | 23 |
| 19 | 21 | 14 | 16 | 1.667851 | 1.667881 | 23 |
| 20 | 29 | 14 | 17 | 1.816164 | 1.816559 | 24 |
| 21 | 41 | 17 | 18 | 0.994448 | 0.994558 | 18 |
Timing
| Factor | |
|---|---|
| Cpu | 8689.93 |
| System | 52.42 |
| Elapsed | 8814.72 |
Report data
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