GENERAL INFO
| Title: | /AsMoW As01Mo04W01O19-0H-iso-33 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115887 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | AsMo4O19W |
| 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 | 1.49 |
| System | 0.05 |
| Elapsed | 1.84 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.59 |
| System | 0.05 |
| Elapsed | 2.27 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 2.66 |
| System | 0.09 |
| Elapsed | 3.08 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.99 |
| System | 0.06 |
| Elapsed | 1.44 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -154.9442 | eV |
| Kinetic Energy | 203.4984 | eV |
| Coulomb (Steric+OrbInt) Energy | -75.8110 | eV |
| XC Energy | -170.0379 | eV |
| Solvation | -12.6316 | eV |
| Total Bonding Energy | -209.9264 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000039847 |
| Orthogonalized Fragments: | 0.00025099018002 |
| SCF: | 0.00011600962940 |
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 |
|---|---|---|---|
| -1.70775223 | -0.42781148 | -0.19926536 | 1.77176382 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -12.06610854 | 21.47839047 | 5.09099109 | -27.93409181 | 0.00440337 | 40.00020035 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.681506 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.443 | 37.511 | 115.984 | 199.937 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 56.118 | 57.896 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 97.552 | 103.514 | |
| G (kJ.mol-1 // kcal.mol-1) | -20259.5 // -4842.1 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -2.650610 | 2.830902 | 1.745097 |
| O | 2.172118 | 1.261675 | -0.039447 |
| O | 1.180597 | -3.744725 | 1.555668 |
| O | -1.506141 | -0.918423 | 1.506175 |
| O | 1.559755 | 4.027996 | 0.237930 |
| O | -3.802942 | 3.182036 | -0.742103 |
| O | 4.266892 | -0.635467 | 0.176328 |
| O | -0.989559 | -2.841227 | -0.260405 |
| O | 0.872016 | -4.831638 | -0.968713 |
| O | -1.008272 | 3.215563 | -0.793912 |
| O | -2.969342 | 0.555584 | -0.153863 |
| O | 1.010026 | -1.017740 | 0.522902 |
| O | -3.731407 | -2.154352 | -0.457406 |
| O | -1.719210 | -0.933063 | -2.036171 |
| O | 2.295950 | -2.414847 | -0.941220 |
| O | 1.267861 | 2.710053 | -2.234867 |
| O | 0.583197 | 0.219772 | 3.114272 |
| O | 2.987988 | -0.140563 | -2.293768 |
| O | -0.376754 | 1.393948 | 0.645280 |
| Mo | 0.826573 | -3.323417 | -0.095925 |
| Mo | 0.881237 | 2.633654 | -0.541189 |
| Mo | -2.231530 | -1.286155 | -0.410708 |
| Mo | -2.493683 | 2.366731 | 0.073181 |
| W | 2.713953 | -0.505352 | -0.606747 |
| As | -0.003515 | -0.041147 | 1.594612 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 25 |
| 3,-1 | 29 |
| 3,+1 | 5 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -2.650610 | 2.830902 | 1.745097 | 0.3194133E+03 |
| 2 | 2.172118 | 1.261675 | -0.039447 | 0.3188933E+03 |
| 3 | 1.180597 | -3.744725 | 1.555668 | 0.3194189E+03 |
| 4 | -1.506141 | -0.918423 | 1.506175 | 0.3191085E+03 |
| 5 | 1.559755 | 4.027996 | 0.237930 | 0.3194455E+03 |
| 6 | -3.802942 | 3.182036 | -0.742103 | 0.3194060E+03 |
| 7 | 4.266892 | -0.635467 | 0.176328 | 0.3193145E+03 |
| 8 | -0.989559 | -2.841227 | -0.260405 | 0.3189573E+03 |
| 9 | 0.872016 | -4.831638 | -0.968713 | 0.3194088E+03 |
| 10 | -1.008272 | 3.215563 | -0.793912 | 0.3190412E+03 |
| 11 | -2.969342 | 0.555584 | -0.153863 | 0.3189571E+03 |
| 12 | 1.010026 | -1.017740 | 0.522902 | 0.3189603E+03 |
| 13 | -3.731407 | -2.154352 | -0.457406 | 0.3194635E+03 |
| 14 | -1.719210 | -0.933063 | -2.036171 | 0.3194512E+03 |
| 15 | 2.295950 | -2.414847 | -0.941220 | 0.3189861E+03 |
| 16 | 1.267861 | 2.710053 | -2.234867 | 0.3194516E+03 |
| 17 | 0.583197 | 0.219772 | 3.114272 | 0.3193200E+03 |
| 18 | 2.987988 | -0.140563 | -2.293768 | 0.3193142E+03 |
| 19 | -0.376754 | 1.393948 | 0.645280 | 0.3189973E+03 |
| 20 | 0.826573 | -3.323417 | -0.095925 | 0.1240650E+06 |
| 21 | 0.881237 | 2.633654 | -0.541189 | 0.1240648E+06 |
| 22 | -2.231530 | -1.286155 | -0.410708 | 0.1240647E+06 |
| 23 | -2.493683 | 2.366731 | 0.073181 | 0.1240651E+06 |
| 24 | 2.713953 | -0.505352 | -0.606747 | 0.4361415E+07 |
| 25 | -0.003515 | -0.041147 | 1.594612 | 0.4276107E+05 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 26 | -3.035243 | -1.751360 | -0.436420 | 0.2304439E+00 | 0.8037179E+00 | 0.2740185E+01 | 0.7426512E+01 | 0.2713105E-01 | 0.3826538E+00 | -0.5643782E+00 | -0.1817244E+00 |
| 27 | -1.562816 | -2.089679 | -0.321054 | 0.1146490E+00 | 0.4694381E+00 | 0.6889589E+00 | 0.3971780E+01 | 0.1186773E-01 | 0.1559274E+00 | -0.1944953E+00 | -0.3856787E-01 |
| 28 | -1.954442 | -1.095454 | -1.280043 | 0.2266791E+00 | 0.8104452E+00 | 0.2704041E+01 | 0.7165426E+01 | 0.3298288E-01 | 0.3770402E+00 | -0.5514692E+00 | -0.1744289E+00 |
| 29 | -2.727392 | 1.404402 | -0.046969 | 0.1512667E+00 | 0.6067501E+00 | 0.1227036E+01 | 0.4877257E+01 | 0.3779921E-01 | 0.2244282E+00 | -0.2971689E+00 | -0.7274067E-01 |
| 30 | -2.599015 | -0.311816 | -0.265369 | 0.1133792E+00 | 0.4631293E+00 | 0.6699789E+00 | 0.3951846E+01 | 0.1245896E-01 | 0.1534472E+00 | -0.1911121E+00 | -0.3766488E-01 |
| 33 | -1.698481 | 2.803155 | -0.374692 | 0.1438087E+00 | 0.5395613E+00 | 0.1042743E+01 | 0.5041357E+01 | 0.6172404E-01 | 0.2032653E+00 | -0.2716402E+00 | -0.6837495E-01 |
| 34 | -1.825838 | -1.077942 | 0.577656 | 0.9752284E-01 | 0.3651950E+00 | 0.4324218E+00 | 0.3898812E+01 | 0.5184057E-02 | 0.1201919E+00 | -0.1490851E+00 | -0.2889318E-01 |
| 36 | -0.726164 | -0.462927 | 1.543575 | 0.1683527E+00 | 0.4186587E+00 | 0.9843537E+00 | 0.8448633E+01 | 0.2726485E-01 | 0.2171554E+00 | -0.3296460E+00 | -0.1124907E+00 |
| 37 | 0.247052 | 1.970206 | 0.082536 | 0.8485112E-01 | 0.3353961E+00 | 0.3362722E+00 | 0.3366287E+01 | 0.9170891E-01 | 0.1029427E+00 | -0.1220363E+00 | -0.1909364E-01 |
| 38 | -0.119906 | 2.919432 | -0.655293 | 0.1196736E+00 | 0.4506817E+00 | 0.7007788E+00 | 0.4443656E+01 | 0.5553926E-01 | 0.1585584E+00 | -0.2044463E+00 | -0.4588796E-01 |
| 39 | 0.489818 | -0.502122 | 1.077792 | 0.1574481E+00 | 0.3816902E+00 | 0.8398826E+00 | 0.8288282E+01 | 0.2562716E-01 | 0.1954299E+00 | -0.2954372E+00 | -0.1000073E+00 |
| 40 | 0.283102 | 0.086103 | 2.335667 | 0.2064642E+00 | 0.5805919E+00 | 0.1664326E+01 | 0.8560189E+01 | 0.1004272E-02 | 0.3038476E+00 | -0.4625473E+00 | -0.1586997E+00 |
| 41 | -0.129067 | -3.050648 | -0.182369 | 0.1512992E+00 | 0.6065926E+00 | 0.1228135E+01 | 0.4880268E+01 | 0.3803186E-01 | 0.2244460E+00 | -0.2972439E+00 | -0.7279789E-01 |
| 44 | 0.905365 | -2.130374 | 0.230714 | 0.4429216E-01 | 0.1846950E+00 | 0.8065083E-01 | 0.2068726E+01 | 0.5178471E-01 | 0.4670263E-01 | -0.4723151E-01 | -0.5288880E-03 |
| 45 | 1.016511 | -3.549618 | 0.788444 | 0.2262208E+00 | 0.7946950E+00 | 0.2652006E+01 | 0.7282831E+01 | 0.2921423E-02 | 0.3736004E+00 | -0.5485270E+00 | -0.1749266E+00 |
| 46 | 1.548101 | 1.895709 | -0.285991 | 0.1292206E+00 | 0.5253785E+00 | 0.8858312E+00 | 0.4332055E+01 | 0.7159619E-02 | 0.1823951E+00 | -0.2334456E+00 | -0.5105049E-01 |
| 47 | 1.085790 | 2.672738 | -1.448634 | 0.2269451E+00 | 0.8251253E+00 | 0.2745346E+01 | 0.7051711E+01 | 0.3465491E-01 | 0.3799603E+00 | -0.5536392E+00 | -0.1736789E+00 |
| 48 | 1.244621 | 3.381012 | -0.124243 | 0.2293075E+00 | 0.8046769E+00 | 0.2725780E+01 | 0.7356796E+01 | 0.2275308E-01 | 0.3807730E+00 | -0.5603768E+00 | -0.1796038E+00 |
| 49 | 1.817918 | -0.749480 | -0.005003 | 0.9366512E-01 | 0.3761847E+00 | 0.4269973E+00 | 0.3538685E+01 | 0.1010664E+00 | 0.1181641E+00 | -0.1422820E+00 | -0.2411790E-01 |
| 50 | 2.473583 | -1.514556 | -0.766531 | 0.1296551E+00 | 0.4960346E+00 | 0.8550995E+00 | 0.4614063E+01 | 0.5383173E-01 | 0.1780364E+00 | -0.2320642E+00 | -0.5402775E-01 |
| 51 | 3.556120 | -0.575847 | -0.183271 | 0.2400886E+00 | 0.8569946E+00 | 0.3045739E+01 | 0.7457405E+01 | 0.2052878E-01 | 0.4091222E+00 | -0.6039958E+00 | -0.1948736E+00 |
| 52 | -2.577830 | 2.615868 | 0.968412 | 0.2254864E+00 | 0.7917207E+00 | 0.2631436E+01 | 0.7270683E+01 | 0.3334458E-02 | 0.3718014E+00 | -0.5456726E+00 | -0.1738712E+00 |
| 53 | -1.406629 | 1.846512 | 0.373343 | 0.4374309E-01 | 0.1820776E+00 | 0.7821381E-01 | 0.2055287E+01 | 0.4937873E-01 | 0.4593884E-01 | -0.4635828E-01 | -0.4194382E-03 |
| 54 | -0.173385 | 0.649606 | 1.135188 | 0.1607916E+00 | 0.3907691E+00 | 0.8818612E+00 | 0.8384268E+01 | 0.2553111E-01 | 0.2016412E+00 | -0.3055901E+00 | -0.1039489E+00 |
| 55 | 1.597258 | -2.828505 | -0.531212 | 0.1416912E+00 | 0.5340638E+00 | 0.1012621E+01 | 0.4968874E+01 | 0.6121109E-01 | 0.1995813E+00 | -0.2656466E+00 | -0.6606534E-01 |
| 56 | 0.851624 | -4.128919 | -0.562235 | 0.2236744E+00 | 0.8258538E+00 | 0.2672915E+01 | 0.6877076E+01 | 0.1712721E-01 | 0.3742865E+00 | -0.5421095E+00 | -0.1678230E+00 |
| 57 | 2.407367 | 0.430792 | -0.313279 | 0.1431317E+00 | 0.5823673E+00 | 0.1122058E+01 | 0.4634210E+01 | 0.9788854E-02 | 0.2095117E+00 | -0.2734317E+00 | -0.6391992E-01 |
| 58 | 2.860461 | -0.308964 | -1.520833 | 0.2377963E+00 | 0.8733010E+00 | 0.3059251E+01 | 0.7202076E+01 | 0.2932611E-01 | 0.4076160E+00 | -0.5969068E+00 | -0.1892908E+00 |
| 59 | -3.192433 | 2.802865 | -0.362320 | 0.2228340E+00 | 0.8233846E+00 | 0.2653029E+01 | 0.6854557E+01 | 0.1658482E-01 | 0.3723948E+00 | -0.5389434E+00 | -0.1665486E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 31 | -1.558962 | 0.396893 | 0.504643 | 0.1138606E-01 | 0.4709997E-01 | 0.1523199E-02 | 0.8431056E+00 | -0.1292526E+01 | 0.9504588E-02 | -0.7234184E-02 | 0.2270404E-02 |
| 32 | -0.431833 | -1.551495 | 0.426547 | 0.1157154E-01 | 0.4810969E-01 | 0.1573787E-02 | 0.8479417E+00 | -0.1283063E+01 | 0.9718041E-02 | -0.7408659E-02 | 0.2309382E-02 |
| 35 | -1.047959 | 2.206191 | 0.036820 | 0.3321977E-01 | 0.1388117E+00 | 0.2232460E-01 | 0.1704178E+01 | -0.2254882E+01 | 0.3299194E-01 | -0.3128096E-01 | 0.1710979E-02 |
| 42 | 1.030717 | 0.605290 | 0.546645 | 0.1485070E-01 | 0.6034228E-01 | 0.3090907E-02 | 0.1024636E+01 | -0.1510430E+01 | 0.1263325E-01 | -0.1018093E-01 | 0.2452320E-02 |
| 43 | 1.385707 | -1.995270 | -0.097084 | 0.3378402E-01 | 0.1414762E+00 | 0.2241119E-01 | 0.1719684E+01 | -0.2104618E+01 | 0.3371663E-01 | -0.3206421E-01 | 0.1652418E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 52 | 1 | 10 | 1.742236 | 1.742290 | 24 |
| 2 | 45 | 2 | 5 | 1.740860 | 1.740918 | 25 |
| 3 | 41 | 2 | 13 | 1.886239 | 1.886747 | 23 |
| 4 | 56 | 2 | 14 | 1.743145 | 1.743179 | 22 |
| 5 | 44 | 2 | 18 | 2.394316 | 2.395779 | 27 |
| 6 | 55 | 2 | 21 | 1.923302 | 1.923843 | 23 |
| 7 | 46 | 3 | 4 | 1.949473 | 1.950197 | 26 |
| 8 | 57 | 3 | 12 | 1.933339 | 1.933909 | 23 |
| 9 | 48 | 4 | 7 | 1.735397 | 1.735451 | 24 |
| 10 | 38 | 4 | 16 | 1.993171 | 1.994372 | 24 |
| 11 | 47 | 4 | 22 | 1.738925 | 1.738970 | 22 |
| 12 | 37 | 4 | 25 | 2.127703 | 2.129356 | 25 |
| 13 | 34 | 6 | 8 | 2.082272 | 2.083962 | 25 |
| 14 | 36 | 6 | 15 | 1.742217 | 1.742371 | 23 |
| 15 | 27 | 8 | 13 | 1.995829 | 1.996618 | 23 |
| 16 | 30 | 8 | 17 | 2.000584 | 2.001375 | 23 |
| 17 | 26 | 8 | 19 | 1.733660 | 1.733734 | 22 |
| 18 | 28 | 8 | 20 | 1.740482 | 1.740532 | 21 |
| 19 | 59 | 9 | 10 | 1.744583 | 1.744617 | 22 |
| 20 | 33 | 10 | 16 | 1.918023 | 1.918550 | 25 |
| 21 | 29 | 10 | 17 | 1.886281 | 1.886789 | 23 |
| 22 | 53 | 10 | 25 | 2.398957 | 2.400517 | 27 |
| 23 | 51 | 11 | 12 | 1.744063 | 1.744106 | 25 |
| 24 | 49 | 12 | 18 | 2.107608 | 2.109081 | 27 |
| 25 | 50 | 12 | 21 | 1.983121 | 1.984055 | 25 |
| 26 | 58 | 12 | 24 | 1.747629 | 1.747642 | 21 |
| 27 | 39 | 15 | 18 | 1.769057 | 1.769272 | 23 |
| 28 | 40 | 15 | 23 | 1.649750 | 1.649756 | 21 |
| 29 | 54 | 15 | 25 | 1.760692 | 1.760896 | 23 |
Timing
| Factor | |
|---|---|
| Cpu | 48395.01 |
| System | 298.93 |
| Elapsed | 49032.86 |
Report data
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