GENERAL INFO
| Title: | /AsTaW As01Ta01W02O13-3H-iso-4 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114704 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H3AsO13TaW2 |
| 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: | -1 |
| 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 | 1.24 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.48 |
| System | 0.07 |
| Elapsed | 2.34 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 2.67 |
| System | 0.10 |
| Elapsed | 3.69 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 2.68 |
| System | 0.09 |
| Elapsed | 3.32 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.00 |
| System | 0.05 |
| Elapsed | 1.41 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -122.6351 | eV |
| Kinetic Energy | 137.3713 | eV |
| Coulomb (Steric+OrbInt) Energy | -30.4512 | eV |
| XC Energy | -131.0221 | eV |
| Solvation | -2.6912 | eV |
| Total Bonding Energy | -149.4283 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000019981 |
| Orthogonalized Fragments: | 0.00019846223876 |
| SCF: | 0.00015346761420 |
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 |
|---|---|---|---|
| -1.15355999 | -1.93465658 | 9.57913115 | 9.84039381 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -3.20736552 | -3.10614213 | -6.62419330 | -12.77497105 | -3.89324364 | 15.98233657 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.944924 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.043 | 35.662 | 80.018 | 161.724 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 57.495 | 59.272 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 68.915 | 74.876 | |
| G (kJ.mol-1 // kcal.mol-1) | -14368.9 // -3434.3 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -1.808776 | 0.150352 | -1.443292 |
| O | 1.124223 | 1.413191 | -1.675084 |
| O | 0.821819 | -1.755059 | -1.457707 |
| O | -1.669859 | -2.399648 | 0.241072 |
| O | 3.070900 | -0.444403 | -2.682290 |
| O | 3.020225 | -0.201934 | 0.064168 |
| O | -1.329617 | 2.886393 | -2.333222 |
| O | -0.890505 | 2.821169 | 0.468843 |
| O | -1.731305 | -2.489440 | -2.508021 |
| O | 0.063836 | -0.007348 | 0.351282 |
| O | 1.291209 | -1.087770 | 2.551157 |
| O | -1.433735 | -0.557250 | 2.693312 |
| O | 0.315043 | 1.687265 | 2.577731 |
| Ta | -0.723037 | 1.774849 | -1.115274 |
| W | -1.081838 | -1.584208 | -1.174166 |
| W | 1.994609 | -0.238868 | -1.336423 |
| As | 0.089061 | 0.116260 | 2.072497 |
| H | -0.442823 | 2.474103 | 1.313349 |
| H | 1.133540 | -1.299657 | 3.498736 |
| H | -1.813170 | 0.136803 | 3.278430 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 20 |
| 3,+1 | 6 |
| 3,-1 | 25 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -1.808776 | 0.150352 | -1.443292 | 0.3189156E+03 |
| 2 | 1.124223 | 1.413191 | -1.675084 | 0.3189060E+03 |
| 3 | 0.821819 | -1.755059 | -1.457707 | 0.3189081E+03 |
| 4 | -1.669859 | -2.399648 | 0.241072 | 0.3193563E+03 |
| 5 | 3.070900 | -0.444403 | -2.682290 | 0.3193452E+03 |
| 6 | 3.020225 | -0.201934 | 0.064168 | 0.3193543E+03 |
| 7 | -1.329617 | 2.886393 | -2.333222 | 0.3192531E+03 |
| 8 | -0.890505 | 2.821169 | 0.468843 | 0.3187273E+03 |
| 9 | -1.731305 | -2.489440 | -2.508021 | 0.3193358E+03 |
| 10 | 0.063836 | -0.007348 | 0.351282 | 0.3189661E+03 |
| 11 | 1.291209 | -1.087770 | 2.551157 | 0.3189488E+03 |
| 12 | -1.433735 | -0.557250 | 2.693312 | 0.3189629E+03 |
| 13 | 0.315043 | 1.687265 | 2.577731 | 0.3192977E+03 |
| 14 | -0.723037 | 1.774849 | -1.115274 | 0.3882647E+07 |
| 15 | -1.081838 | -1.584208 | -1.174166 | 0.4361415E+07 |
| 16 | 1.994609 | -0.238868 | -1.336423 | 0.4361415E+07 |
| 17 | 0.089061 | 0.116260 | 2.072497 | 0.4276099E+05 |
| 18 | -0.442823 | 2.474103 | 1.313349 | 0.4176270E+00 |
| 19 | 1.133540 | -1.299657 | 3.498736 | 0.4569087E+00 |
| 20 | -1.813170 | 0.136803 | 3.278430 | 0.4575521E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 21 | -0.779823 | 0.263964 | -0.578196 | 0.2719818E-01 | 0.1037323E+00 | 0.1435067E-01 | 0.1634052E+01 | -0.3913350E+01 | 0.2435137E-01 | -0.2276968E-01 | 0.1581694E-02 |
| 22 | -1.204818 | -1.160490 | 1.208049 | 0.5700662E-02 | 0.2389395E-01 | 0.5588082E-03 | 0.5246472E+00 | -0.1787465E+01 | 0.4504654E-02 | -0.3035820E-02 | 0.1468834E-02 |
| 26 | -0.306624 | 1.418646 | 0.907860 | 0.1241089E-01 | 0.4797439E-01 | 0.2119644E-02 | 0.9555977E+00 | -0.1642907E+01 | 0.9905908E-02 | -0.7818218E-02 | 0.2087690E-02 |
| 27 | 0.618209 | -0.681023 | -0.611496 | 0.2503520E-01 | 0.9372403E-01 | 0.1146880E-01 | 0.1575242E+01 | -0.3555876E+01 | 0.2177226E-01 | -0.2011351E-01 | 0.1658751E-02 |
| 34 | 0.641522 | 0.574484 | -0.676193 | 0.2396096E-01 | 0.8722066E-01 | 0.1069684E-01 | 0.1573382E+01 | -0.5995849E+01 | 0.2025475E-01 | -0.1870434E-01 | 0.1550413E-02 |
| 38 | 1.826066 | -0.452495 | 1.172021 | 0.5115989E-02 | 0.2177421E-01 | 0.5025750E-03 | 0.4807141E+00 | -0.2122426E+01 | 0.4065167E-02 | -0.2686781E-02 | 0.1378385E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 23 | -0.318424 | 0.864140 | -0.329197 | 0.4309917E-01 | 0.1761806E+00 | 0.7565397E-01 | 0.2072224E+01 | 0.3348117E-01 | 0.4457533E-01 | -0.4510552E-01 | -0.5301854E-03 |
| 24 | -1.050500 | 2.374363 | -1.771675 | 0.2323268E+00 | 0.8632893E+00 | 0.2906509E+01 | 0.7008455E+01 | 0.4123510E-02 | 0.3959784E+00 | -0.5761344E+00 | -0.1801561E+00 |
| 25 | -1.286464 | 0.904075 | -1.278893 | 0.1258199E+00 | 0.5207481E+00 | 0.8706675E+00 | 0.4180559E+01 | 0.3402797E-01 | 0.1775004E+00 | -0.2248138E+00 | -0.4731340E-01 |
| 28 | -1.459457 | -0.654113 | -1.306808 | 0.1580773E+00 | 0.6131390E+00 | 0.1320424E+01 | 0.5194018E+01 | 0.2692248E-01 | 0.2348838E+00 | -0.3164828E+00 | -0.8159904E-01 |
| 29 | -0.492235 | -0.772683 | -0.374043 | 0.3962253E-01 | 0.1515149E+00 | 0.5355070E-01 | 0.2094409E+01 | 0.5521062E-01 | 0.3847474E-01 | -0.3907076E-01 | -0.5960156E-03 |
| 30 | -0.643520 | -0.194857 | 2.377927 | 0.1578875E+00 | 0.3527299E+00 | 0.7966250E+00 | 0.9010528E+01 | 0.8658632E-01 | 0.1912168E+00 | -0.2942511E+00 | -0.1030343E+00 |
| 31 | -1.516562 | -1.388289 | 1.414234 | 0.6138773E-02 | 0.2621554E-01 | 0.1174027E-02 | 0.5409913E+00 | 0.4301688E+00 | 0.4960190E-02 | -0.3366494E-02 | 0.1593696E-02 |
| 32 | -1.434168 | -2.075127 | -1.895258 | 0.2434906E+00 | 0.8916349E+00 | 0.3188952E+01 | 0.7337752E+01 | 0.2129392E-01 | 0.4212139E+00 | -0.6195192E+00 | -0.1983052E+00 |
| 33 | 0.257442 | 1.569123 | -1.401058 | 0.1309468E+00 | 0.5440526E+00 | 0.9598167E+00 | 0.4276915E+01 | 0.2463671E-01 | 0.1876282E+00 | -0.2392433E+00 | -0.5161506E-01 |
| 35 | 0.198957 | 0.880500 | 2.317806 | 0.2006408E+00 | 0.5423085E+00 | 0.1515559E+01 | 0.8737732E+01 | 0.1272815E-01 | 0.2878242E+00 | -0.4400713E+00 | -0.1522471E+00 |
| 36 | -0.203703 | 2.188633 | 1.704393 | 0.5093033E-01 | 0.1253015E+00 | 0.1038243E+00 | 0.3848438E+01 | 0.1123156E-01 | 0.4097587E-01 | -0.5062637E-01 | -0.9650501E-02 |
| 37 | 0.076436 | 0.054004 | 1.243023 | 0.1735545E+00 | 0.4439297E+00 | 0.1095096E+01 | 0.8382216E+01 | 0.7616426E-02 | 0.2290347E+00 | -0.3470870E+00 | -0.1180523E+00 |
| 39 | 0.659660 | -0.461122 | 2.318435 | 0.1608828E+00 | 0.3654621E+00 | 0.8507757E+00 | 0.8973324E+01 | 0.7495512E-01 | 0.1975524E+00 | -0.3037393E+00 | -0.1061869E+00 |
| 40 | 0.999098 | -0.117706 | -0.459382 | 0.3187907E-01 | 0.1179975E+00 | 0.2997411E-01 | 0.1871759E+01 | 0.8019142E-01 | 0.2886886E-01 | -0.2823835E-01 | 0.6305071E-03 |
| 41 | 1.520884 | 0.638541 | -1.505581 | 0.1580891E+00 | 0.6216828E+00 | 0.1340025E+01 | 0.5123274E+01 | 0.2017608E-01 | 0.2363243E+00 | -0.3172278E+00 | -0.8090357E-01 |
| 42 | 1.358665 | -1.036414 | -1.391957 | 0.1483481E+00 | 0.5930624E+00 | 0.1181474E+01 | 0.4830396E+01 | 0.3389598E-01 | 0.2182073E+00 | -0.2881491E+00 | -0.6994173E-01 |
| 43 | 2.061025 | -0.578879 | 1.290155 | 0.5231060E-02 | 0.2227801E-01 | 0.7797332E-03 | 0.4875881E+00 | 0.7356793E+00 | 0.4165605E-02 | -0.2761708E-02 | 0.1403897E-02 |
| 44 | 2.579210 | -0.350163 | -2.064235 | 0.2451745E+00 | 0.8865843E+00 | 0.3207160E+01 | 0.7464809E+01 | 0.1976480E-01 | 0.4235217E+00 | -0.6253972E+00 | -0.2018756E+00 |
| 45 | -1.723758 | -0.015334 | 3.146109 | 0.3315151E+00 | -0.1738856E+01 | 0.6289808E+01 | -0.6292961E+01 | 0.1776545E-01 | 0.1661304E+00 | -0.7669748E+00 | -0.6008445E+00 |
| 46 | -0.797380 | 2.312314 | -0.259068 | 0.1569462E+00 | 0.6044130E+00 | 0.1323347E+01 | 0.5206317E+01 | 0.1123492E+00 | 0.2318507E+00 | -0.3125982E+00 | -0.8074749E-01 |
| 47 | -0.542147 | 2.547785 | 1.123474 | 0.2967639E+00 | -0.1449160E+01 | 0.4824642E+01 | -0.6278392E+01 | 0.3259015E-02 | 0.1375731E+00 | -0.6374363E+00 | -0.4998632E+00 |
| 48 | 2.552039 | -0.219031 | -0.577363 | 0.2455361E+00 | 0.8697863E+00 | 0.3182107E+01 | 0.7627687E+01 | 0.5336571E-02 | 0.4214001E+00 | -0.6253536E+00 | -0.2039535E+00 |
| 49 | -1.401647 | -2.027464 | -0.407137 | 0.2457253E+00 | 0.8697347E+00 | 0.3185807E+01 | 0.7637941E+01 | 0.2916381E-02 | 0.4217467E+00 | -0.6260597E+00 | -0.2043130E+00 |
| 50 | -0.067864 | -1.659224 | -1.316506 | 0.1438683E+00 | 0.5755459E+00 | 0.1106343E+01 | 0.4729427E+01 | 0.3197531E-01 | 0.2093411E+00 | -0.2747957E+00 | -0.6545459E-01 |
| 51 | 1.164341 | -1.248446 | 3.286828 | 0.3315054E+00 | -0.1748096E+01 | 0.6312297E+01 | -0.6259391E+01 | 0.1646084E-01 | 0.1645680E+00 | -0.7661602E+00 | -0.6015922E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 25 | 1 | 3 | 1.981266 | 1.981867 | 26 |
| 2 | 28 | 1 | 4 | 1.899886 | 1.900261 | 25 |
| 3 | 33 | 2 | 3 | 1.963810 | 1.964343 | 26 |
| 4 | 41 | 2 | 6 | 1.897779 | 1.898117 | 26 |
| 5 | 24 | 3 | 10 | 1.756948 | 1.756950 | 21 |
| 6 | 46 | 3 | 11 | 1.905848 | 1.906981 | 28 |
| 7 | 23 | 3 | 13 | 2.438479 | 2.440356 | 28 |
| 8 | 50 | 4 | 5 | 1.932225 | 1.932712 | 23 |
| 9 | 49 | 4 | 7 | 1.735975 | 1.736029 | 22 |
| 10 | 32 | 4 | 12 | 1.737936 | 1.737969 | 23 |
| 11 | 29 | 4 | 13 | 2.475086 | 2.476464 | 29 |
| 12 | 42 | 5 | 6 | 1.920672 | 1.921143 | 28 |
| 13 | 44 | 6 | 8 | 1.735513 | 1.735558 | 24 |
| 14 | 48 | 6 | 9 | 1.736349 | 1.736396 | 23 |
| 15 | 40 | 6 | 13 | 2.574847 | 2.576175 | 29 |
| 16 | 31 | 7 | 16 | 3.076306 | 3.088121 | 33 |
| 17 | 43 | 9 | 15 | 3.155839 | 3.169023 | 35 |
| 18 | 47 | 11 | 18 | 1.016890 | 1.017033 | 17 |
| 19 | 37 | 13 | 14 | 1.725831 | 1.725850 | 22 |
| 20 | 39 | 14 | 15 | 1.767474 | 1.767980 | 25 |
| 21 | 30 | 14 | 16 | 1.777058 | 1.777441 | 25 |
| 22 | 35 | 14 | 17 | 1.665649 | 1.665688 | 27 |
| 23 | 51 | 15 | 19 | 0.983698 | 0.984069 | 20 |
| 24 | 45 | 16 | 20 | 0.983893 | 0.984249 | 22 |
| 25 | 36 | 17 | 18 | 1.670969 | 1.675230 | 24 |
Timing
| Factor | |
|---|---|
| Cpu | 16196.51 |
| System | 135.36 |
| Elapsed | 16469.33 |
Report data
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