GENERAL INFO
| Title: | /AsTaW As01Ta01W02O13-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114824 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2AsO13TaW2 |
| 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 | 0.76 |
| System | 0.05 |
| Elapsed | 1.26 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.48 |
| System | 0.07 |
| Elapsed | 2.28 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 2.68 |
| System | 0.08 |
| Elapsed | 3.38 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 2.68 |
| System | 0.08 |
| Elapsed | 3.63 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.98 |
| System | 0.06 |
| Elapsed | 1.55 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -118.6977 | eV |
| Kinetic Energy | 138.1139 | eV |
| Coulomb (Steric+OrbInt) Energy | -27.3974 | eV |
| XC Energy | -134.5800 | eV |
| Solvation | -7.1390 | eV |
| Total Bonding Energy | -149.7001 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000019948 |
| Orthogonalized Fragments: | 0.00018401480882 |
| SCF: | 0.00014446610032 |
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 |
|---|---|---|---|
| -4.87140717 | 0.64270403 | 6.93716376 | 8.50105389 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -18.51720547 | -0.81446230 | 16.54437030 | 17.04733230 | -8.46518066 | 1.46987318 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.687153 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.040 | 35.616 | 82.619 | 164.275 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 51.294 | 53.072 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 68.900 | 74.862 | |
| G (kJ.mol-1 // kcal.mol-1) | -14424.3 // -3447.5 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -1.814521 | 0.149940 | -1.427403 |
| O | 1.033443 | 1.578390 | -1.607316 |
| O | 0.802285 | -1.790717 | -1.504289 |
| O | -1.502080 | -2.454064 | 0.322860 |
| O | 3.025199 | -0.290479 | -2.775262 |
| O | 3.172506 | -0.210556 | 0.062239 |
| O | -1.406788 | 2.793963 | -2.394612 |
| O | -1.011292 | 2.626762 | 0.349372 |
| O | -1.781448 | -2.499853 | -2.424684 |
| O | 0.089863 | -0.019053 | 0.271999 |
| O | 1.159228 | -0.936473 | 2.687186 |
| O | -1.581075 | -0.103565 | 2.653627 |
| O | 0.643898 | 1.719810 | 2.349869 |
| W | -0.768939 | 1.744992 | -1.158972 |
| W | -1.026129 | -1.609654 | -1.126254 |
| Ta | 2.021738 | -0.178917 | -1.299457 |
| As | -0.083767 | 0.135976 | 2.004637 |
| H | 0.141689 | 2.322456 | 1.729197 |
| H | 0.697791 | -1.471556 | 3.370163 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 19 |
| 3,+1 | 4 |
| 3,-1 | 22 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -1.814521 | 0.149940 | -1.427403 | 0.3189230E+03 |
| 2 | 1.033443 | 1.578390 | -1.607316 | 0.3189223E+03 |
| 3 | 0.802285 | -1.790717 | -1.504289 | 0.3189112E+03 |
| 4 | -1.502080 | -2.454064 | 0.322860 | 0.3193217E+03 |
| 5 | 3.025199 | -0.290479 | -2.775262 | 0.3191433E+03 |
| 6 | 3.172506 | -0.210556 | 0.062239 | 0.3191622E+03 |
| 7 | -1.406788 | 2.793963 | -2.394612 | 0.3193143E+03 |
| 8 | -1.011292 | 2.626762 | 0.349372 | 0.3192407E+03 |
| 9 | -1.781448 | -2.499853 | -2.424684 | 0.3192971E+03 |
| 10 | 0.089863 | -0.019053 | 0.271999 | 0.3189721E+03 |
| 11 | 1.159228 | -0.936473 | 2.687186 | 0.3189346E+03 |
| 12 | -1.581075 | -0.103565 | 2.653627 | 0.3193211E+03 |
| 13 | 0.643898 | 1.719810 | 2.349869 | 0.3189428E+03 |
| 14 | -0.768939 | 1.744992 | -1.158972 | 0.4361416E+07 |
| 15 | -1.026129 | -1.609654 | -1.126254 | 0.4361415E+07 |
| 16 | 2.021738 | -0.178917 | -1.299457 | 0.3882646E+07 |
| 17 | -0.083767 | 0.135976 | 2.004637 | 0.4276108E+05 |
| 18 | 0.141689 | 2.322456 | 1.729197 | 0.4407146E+00 |
| 19 | 0.697791 | -1.471556 | 3.370163 | 0.4604007E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 20 | -0.334862 | 1.421868 | 0.960564 | 0.1276683E-01 | 0.4867545E-01 | 0.1926104E-02 | 0.9872830E+00 | -0.1459458E+01 | 0.1011493E-01 | -0.8060991E-02 | 0.2053936E-02 |
| 23 | -0.799371 | 0.090092 | -0.613550 | 0.3017152E-01 | 0.1204470E+00 | 0.2074692E-01 | 0.1672936E+01 | -0.9490753E+01 | 0.2847034E-01 | -0.2682892E-01 | 0.1641413E-02 |
| 28 | 0.715314 | -0.654318 | -0.689140 | 0.2532033E-01 | 0.9485599E-01 | 0.9714610E-02 | 0.1586100E+01 | -0.1989212E+01 | 0.2207813E-01 | -0.2044226E-01 | 0.1635870E-02 |
| 34 | 0.781638 | 0.516252 | -0.722393 | 0.2463701E-01 | 0.9053357E-01 | 0.9069639E-02 | 0.1587755E+01 | -0.2062166E+01 | 0.2107831E-01 | -0.1952322E-01 | 0.1555085E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 21 | -0.458838 | -0.788105 | -0.388505 | 0.4829324E-01 | 0.1873459E+00 | 0.8758377E-01 | 0.2355660E+01 | 0.2844128E-01 | 0.4961280E-01 | -0.5238912E-01 | -0.2776314E-02 |
| 22 | -1.430681 | -0.668810 | -1.275168 | 0.1383013E+00 | 0.5434223E+00 | 0.9984507E+00 | 0.4690144E+01 | 0.4127825E-01 | 0.1967674E+00 | -0.2576792E+00 | -0.6091183E-01 |
| 24 | -1.313084 | 0.887934 | -1.290947 | 0.1478587E+00 | 0.5765016E+00 | 0.1148040E+01 | 0.4941863E+01 | 0.4344616E-01 | 0.2147916E+00 | -0.2854578E+00 | -0.7066619E-01 |
| 25 | -1.114171 | 2.312820 | -1.826598 | 0.2408255E+00 | 0.8921250E+00 | 0.3139213E+01 | 0.7200428E+01 | 0.1659068E-01 | 0.4163409E+00 | -0.6096506E+00 | -0.1933097E+00 |
| 26 | -0.897354 | 2.220498 | -0.342289 | 0.2282418E+00 | 0.8218563E+00 | 0.2750527E+01 | 0.7147309E+01 | 0.1291975E-01 | 0.3817286E+00 | -0.5579931E+00 | -0.1762645E+00 |
| 27 | -0.001993 | 0.061522 | 1.169826 | 0.1650045E+00 | 0.4066571E+00 | 0.9420267E+00 | 0.8411581E+01 | 0.7858137E-02 | 0.2103024E+00 | -0.3189406E+00 | -0.1086381E+00 |
| 29 | -0.046492 | -1.695535 | -1.319810 | 0.1685326E+00 | 0.6458771E+00 | 0.1499920E+01 | 0.5486178E+01 | 0.3563372E-01 | 0.2552877E+00 | -0.3491062E+00 | -0.9381844E-01 |
| 30 | 1.031799 | -0.092390 | -0.467880 | 0.3626620E-01 | 0.1508382E+00 | 0.5189167E-01 | 0.1815259E+01 | 0.2910974E-01 | 0.3654847E-01 | -0.3538739E-01 | 0.1161084E-02 |
| 31 | 0.796927 | -1.348637 | 3.215447 | 0.3333411E+00 | -0.1740558E+01 | 0.6322059E+01 | -0.6344627E+01 | 0.1823368E-01 | 0.1700400E+00 | -0.7752194E+00 | -0.6051794E+00 |
| 32 | 0.501338 | -0.384661 | 2.340088 | 0.1571558E+00 | 0.3542712E+00 | 0.8025377E+00 | 0.8902146E+01 | 0.7803180E-01 | 0.1904525E+00 | -0.2923371E+00 | -0.1018847E+00 |
| 33 | 1.364217 | -1.020207 | -1.398548 | 0.1096920E+00 | 0.4688403E+00 | 0.6621786E+00 | 0.3694422E+01 | 0.4174502E-01 | 0.1503106E+00 | -0.1834112E+00 | -0.3310055E-01 |
| 35 | 1.485584 | 0.741283 | -1.451360 | 0.1071234E+00 | 0.4610775E+00 | 0.6356748E+00 | 0.3611157E+01 | 0.3729058E-01 | 0.1462222E+00 | -0.1771751E+00 | -0.3095285E-01 |
| 36 | -0.333125 | 0.838812 | -0.405935 | 0.4542430E-01 | 0.1724496E+00 | 0.7277995E-01 | 0.2310812E+01 | 0.3120075E-01 | 0.4534571E-01 | -0.4757902E-01 | -0.2233308E-02 |
| 37 | -1.434887 | -2.091232 | -1.827651 | 0.2380750E+00 | 0.8867254E+00 | 0.3076210E+01 | 0.7106902E+01 | 0.2171386E-01 | 0.4103655E+00 | -0.5990497E+00 | -0.1886842E+00 |
| 38 | -1.284411 | -2.068050 | -0.341218 | 0.2409566E+00 | 0.8572323E+00 | 0.3064312E+01 | 0.7500310E+01 | 0.3293403E-02 | 0.4107682E+00 | -0.6072284E+00 | -0.1964601E+00 |
| 39 | -0.814115 | 0.018865 | 2.320829 | 0.2067790E+00 | 0.5838102E+00 | 0.1669240E+01 | 0.8534647E+01 | 0.3793489E-02 | 0.3049106E+00 | -0.4638687E+00 | -0.1589581E+00 |
| 40 | -0.257879 | 2.371209 | 1.238664 | 0.3392313E-01 | 0.1067470E+00 | 0.4615942E-01 | 0.2294830E+01 | 0.3854736E-01 | 0.2799810E-01 | -0.2930945E-01 | -0.1311344E-02 |
| 41 | 0.196063 | 1.645410 | -1.389895 | 0.1732511E+00 | 0.6640415E+00 | 0.1597226E+01 | 0.5587421E+01 | 0.3573856E-01 | 0.2652686E+00 | -0.3645267E+00 | -0.9925817E-01 |
| 42 | 0.257799 | 0.901219 | 2.160816 | 0.1585015E+00 | 0.3475370E+00 | 0.7951100E+00 | 0.9204517E+01 | 0.6404069E-01 | 0.1912107E+00 | -0.2955372E+00 | -0.1043265E+00 |
| 43 | 0.251624 | 2.185370 | 1.866420 | 0.3173931E+00 | -0.1627038E+01 | 0.5654843E+01 | -0.6254766E+01 | 0.1634590E-01 | 0.1528580E+00 | -0.7124755E+00 | -0.5596175E+00 |
| 44 | 2.563097 | -0.239083 | -2.092703 | 0.2138956E+00 | 0.7990543E+00 | 0.2449130E+01 | 0.6597407E+01 | 0.2661074E-01 | 0.3528293E+00 | -0.5058950E+00 | -0.1530657E+00 |
| 45 | 2.644015 | -0.196272 | -0.566752 | 0.2177139E+00 | 0.7852441E+00 | 0.2480901E+01 | 0.6914360E+01 | 0.9629002E-02 | 0.3571015E+00 | -0.5178920E+00 | -0.1607905E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 24 | 1 | 3 | 1.926003 | 1.926545 | 25 |
| 2 | 22 | 1 | 4 | 1.951518 | 1.952103 | 25 |
| 3 | 41 | 2 | 3 | 1.864764 | 1.865043 | 23 |
| 4 | 35 | 2 | 6 | 2.039518 | 2.040069 | 24 |
| 5 | 25 | 3 | 10 | 1.741837 | 1.741851 | 22 |
| 6 | 26 | 3 | 11 | 1.763903 | 1.763957 | 25 |
| 7 | 36 | 3 | 13 | 2.428388 | 2.429436 | 27 |
| 8 | 29 | 4 | 5 | 1.875844 | 1.876136 | 25 |
| 9 | 38 | 4 | 7 | 1.743413 | 1.743459 | 23 |
| 10 | 37 | 4 | 12 | 1.746105 | 1.746126 | 23 |
| 11 | 21 | 4 | 13 | 2.393859 | 2.395376 | 27 |
| 12 | 33 | 5 | 6 | 2.031482 | 2.032010 | 26 |
| 13 | 44 | 6 | 8 | 1.788122 | 1.788159 | 22 |
| 14 | 45 | 6 | 9 | 1.783110 | 1.783168 | 23 |
| 15 | 30 | 6 | 13 | 2.495430 | 2.497368 | 29 |
| 16 | 40 | 11 | 18 | 1.823701 | 1.839195 | 24 |
| 17 | 27 | 13 | 14 | 1.748203 | 1.748230 | 25 |
| 18 | 32 | 14 | 15 | 1.777936 | 1.778346 | 24 |
| 19 | 39 | 14 | 16 | 1.649394 | 1.649444 | 23 |
| 20 | 42 | 14 | 17 | 1.776855 | 1.777181 | 22 |
| 21 | 31 | 15 | 19 | 0.982698 | 0.983021 | 19 |
| 22 | 43 | 17 | 18 | 1.000315 | 1.000475 | 19 |
Timing
| Factor | |
|---|---|
| Cpu | 12333.81 |
| System | 94.58 |
| Elapsed | 12521.83 |
Report data
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