GENERAL INFO
| Title: | /AsMoW As01Mo01W02O13-1H-iso-1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115729 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HAsMoO13W2 |
| 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 | 0.69 |
| System | 0.04 |
| Elapsed | 2.10 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.35 |
| System | 0.05 |
| Elapsed | 1.65 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.45 |
| System | 0.05 |
| Elapsed | 1.73 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 2.42 |
| System | 0.07 |
| Elapsed | 2.76 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.89 |
| System | 0.05 |
| Elapsed | 1.20 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -114.2126 | eV |
| Kinetic Energy | 136.1163 | eV |
| Coulomb (Steric+OrbInt) Energy | -33.9200 | eV |
| XC Energy | -124.9803 | eV |
| Solvation | -7.0648 | eV |
| Total Bonding Energy | -144.0615 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000022819 |
| Orthogonalized Fragments: | 0.00018878280354 |
| SCF: | 0.00012092257869 |
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 |
|---|---|---|---|
| -0.37336881 | 1.92688928 | -4.46500894 | 4.87735701 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 1.92897514 | 3.49770505 | 2.85449211 | 14.17071613 | 7.75161560 | -16.09969127 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.418236 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.723 | 35.209 | 76.185 | 157.117 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 44.398 | 46.175 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 66.316 | 72.278 | |
| G (kJ.mol-1 // kcal.mol-1) | -13900.1 // -3322.2 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -1.910920 | 0.175589 | -1.429813 |
| O | 1.105244 | 1.556091 | -1.519924 |
| O | 0.843112 | -1.776317 | -1.530765 |
| O | -1.597282 | -2.449388 | 0.231206 |
| O | 2.944047 | -0.264215 | -2.592264 |
| O | 2.976443 | -0.286240 | 0.163220 |
| O | -1.293433 | 2.732860 | -2.397273 |
| O | -1.089498 | 2.612611 | 0.360328 |
| O | -1.728924 | -2.417510 | -2.517840 |
| O | 0.060281 | -0.037196 | 0.140397 |
| O | 0.917975 | -1.221194 | 2.627150 |
| O | -1.715850 | 0.007032 | 2.366135 |
| O | 0.678983 | 1.552264 | 2.336208 |
| W | -0.771023 | 1.696203 | -1.095379 |
| W | 1.899919 | -0.192115 | -1.194641 |
| Mo | -1.061168 | -1.573900 | -1.154894 |
| As | -0.090509 | -0.053719 | 2.018732 |
| H | 0.099001 | 2.187344 | 1.844118 |
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 | -1.910920 | 0.175589 | -1.429813 | 0.3190203E+03 |
| 2 | 1.105244 | 1.556091 | -1.519924 | 0.3189622E+03 |
| 3 | 0.843112 | -1.776317 | -1.530765 | 0.3190163E+03 |
| 4 | -1.597282 | -2.449388 | 0.231206 | 0.3195056E+03 |
| 5 | 2.944047 | -0.264215 | -2.592264 | 0.3193198E+03 |
| 6 | 2.976443 | -0.286240 | 0.163220 | 0.3193573E+03 |
| 7 | -1.293433 | 2.732860 | -2.397273 | 0.3193274E+03 |
| 8 | -1.089498 | 2.612611 | 0.360328 | 0.3193011E+03 |
| 9 | -1.728924 | -2.417510 | -2.517840 | 0.3194636E+03 |
| 10 | 0.060281 | -0.037196 | 0.140397 | 0.3189412E+03 |
| 11 | 0.917975 | -1.221194 | 2.627150 | 0.3192601E+03 |
| 12 | -1.715850 | 0.007032 | 2.366135 | 0.3192668E+03 |
| 13 | 0.678983 | 1.552264 | 2.336208 | 0.3189282E+03 |
| 14 | -0.771023 | 1.696203 | -1.095379 | 0.4361415E+07 |
| 15 | 1.899919 | -0.192115 | -1.194641 | 0.4361415E+07 |
| 16 | -1.061168 | -1.573900 | -1.154894 | 0.1240645E+06 |
| 17 | -0.090509 | -0.053719 | 2.018732 | 0.4276136E+05 |
| 18 | 0.099001 | 2.187344 | 1.844118 | 0.4549912E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 19 | -1.417666 | -2.023623 | -1.883963 | 0.2274749E+00 | 0.8601211E+00 | 0.2821640E+01 | 0.6791139E+01 | 0.2571086E-01 | 0.3867369E+00 | -0.5584436E+00 | -0.1717067E+00 |
| 20 | -0.055246 | -1.664690 | -1.341088 | 0.1319645E+00 | 0.4954571E+00 | 0.8572901E+00 | 0.4757391E+01 | 0.5607041E-01 | 0.1807880E+00 | -0.2377117E+00 | -0.5692371E-01 |
| 21 | 1.464851 | 0.731234 | -1.355447 | 0.1409697E+00 | 0.5391788E+00 | 0.1018368E+01 | 0.4880037E+01 | 0.5290356E-01 | 0.1994970E+00 | -0.2641993E+00 | -0.6470228E-01 |
| 22 | -1.349384 | -2.044146 | -0.412080 | 0.2358776E+00 | 0.8168730E+00 | 0.2881485E+01 | 0.7596318E+01 | 0.7275738E-02 | 0.3946966E+00 | -0.5851750E+00 | -0.1904784E+00 |
| 23 | -1.494116 | -0.645648 | -1.287514 | 0.1280633E+00 | 0.4795917E+00 | 0.7998109E+00 | 0.4675012E+01 | 0.5727013E-01 | 0.1733527E+00 | -0.2268074E+00 | -0.5345473E-01 |
| 25 | -0.882096 | -0.022515 | 2.185516 | 0.2004111E+00 | 0.5549767E+00 | 0.1537908E+01 | 0.8521997E+01 | 0.8579874E-02 | 0.2895590E+00 | -0.4403739E+00 | -0.1508148E+00 |
| 26 | -1.366881 | 0.878546 | -1.262635 | 0.1483626E+00 | 0.5595568E+00 | 0.1124269E+01 | 0.5120470E+01 | 0.5879928E-01 | 0.2126426E+00 | -0.2853959E+00 | -0.7275335E-01 |
| 28 | -1.053196 | 2.255832 | -1.799356 | 0.2389752E+00 | 0.9132342E+00 | 0.3162634E+01 | 0.6944151E+01 | 0.2442698E-01 | 0.4164405E+00 | -0.6045725E+00 | -0.1881320E+00 |
| 29 | -0.942513 | 2.191997 | -0.306433 | 0.2370745E+00 | 0.8468779E+00 | 0.2970086E+01 | 0.7389252E+01 | 0.8942232E-02 | 0.4018877E+00 | -0.5920560E+00 | -0.1901683E+00 |
| 30 | -0.314619 | 2.273666 | 1.283975 | 0.2511852E-01 | 0.8618830E-01 | 0.2463384E-01 | 0.1722483E+01 | 0.5881971E-01 | 0.2055046E-01 | -0.1955385E-01 | 0.9966144E-03 |
| 32 | 0.402393 | -0.621447 | 2.313195 | 0.2025996E+00 | 0.5640800E+00 | 0.1590661E+01 | 0.8537616E+01 | 0.1318986E-01 | 0.2946758E+00 | -0.4483316E+00 | -0.1536558E+00 |
| 33 | 0.947834 | -0.111237 | -0.492308 | 0.6451569E-01 | 0.2505285E+00 | 0.1725473E+00 | 0.2854510E+01 | 0.3087621E-02 | 0.7155210E-01 | -0.8047206E-01 | -0.8919967E-02 |
| 35 | -0.018788 | -0.046498 | 1.114699 | 0.1201604E+00 | 0.2557164E+00 | 0.3916829E+00 | 0.7884795E+01 | 0.8125378E-02 | 0.1266307E+00 | -0.1893323E+00 | -0.6270160E-01 |
| 36 | 0.268646 | 0.722299 | 2.161019 | 0.1466937E+00 | 0.3172828E+00 | 0.6512583E+00 | 0.8861744E+01 | 0.6806898E-01 | 0.1700337E+00 | -0.2607468E+00 | -0.9071305E-01 |
| 37 | 1.326672 | -1.027918 | -1.362234 | 0.1464622E+00 | 0.5557147E+00 | 0.1099325E+01 | 0.5046273E+01 | 0.5587484E-01 | 0.2094644E+00 | -0.2800002E+00 | -0.7053577E-01 |
| 38 | 2.463498 | -0.230913 | -1.950277 | 0.2378628E+00 | 0.9081899E+00 | 0.3130680E+01 | 0.6928629E+01 | 0.2853939E-01 | 0.4135529E+00 | -0.6000584E+00 | -0.1865055E+00 |
| 39 | 2.485081 | -0.243343 | -0.458704 | 0.2460062E+00 | 0.8710152E+00 | 0.3196875E+01 | 0.7641247E+01 | 0.2456700E-02 | 0.4224876E+00 | -0.6272214E+00 | -0.2047338E+00 |
| 40 | -0.342808 | 0.798371 | -0.446538 | 0.6443252E-01 | 0.2466080E+00 | 0.1685891E+00 | 0.2893662E+01 | 0.7070169E-02 | 0.7083468E-01 | -0.8001735E-01 | -0.9182677E-02 |
| 41 | -0.483957 | -0.779692 | -0.481552 | 0.5919389E-01 | 0.2288306E+00 | 0.1422302E+00 | 0.2707450E+01 | 0.4342745E-02 | 0.6395292E-01 | -0.7069818E-01 | -0.6745261E-02 |
| 42 | 0.227198 | 1.607366 | -1.310383 | 0.1480867E+00 | 0.5620553E+00 | 0.1128814E+01 | 0.5081919E+01 | 0.5388969E-01 | 0.2126892E+00 | -0.2848645E+00 | -0.7217536E-01 |
| 43 | 0.227609 | 2.041914 | 1.954661 | 0.3271585E+00 | -0.1670486E+01 | 0.5984038E+01 | -0.6407678E+01 | 0.1691601E-01 | 0.1675830E+00 | -0.7527875E+00 | -0.5852045E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 24 | -0.867458 | -0.078985 | -0.713845 | 0.3366462E-01 | 0.1292539E+00 | 0.2179942E-01 | 0.1871224E+01 | -0.3319155E+01 | 0.3161994E-01 | -0.3092641E-01 | 0.6935317E-03 |
| 27 | -0.283742 | 1.381839 | 0.942300 | 0.1051933E-01 | 0.4186478E-01 | 0.1183343E-02 | 0.8312744E+00 | -0.1276443E+01 | 0.8427509E-02 | -0.6388824E-02 | 0.2038685E-02 |
| 31 | 0.309121 | -0.887966 | -0.754445 | 0.3335264E-01 | 0.1279321E+00 | 0.2144369E-01 | 0.1861448E+01 | -0.3441128E+01 | 0.3124446E-01 | -0.3050591E-01 | 0.7385520E-03 |
| 34 | 0.556711 | 0.692071 | -0.743260 | 0.3472588E-01 | 0.1332437E+00 | 0.2408697E-01 | 0.1911562E+01 | -0.4207525E+01 | 0.3281994E-01 | -0.3232895E-01 | 0.4909923E-03 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 26 | 1 | 3 | 1.929631 | 1.930138 | 23 |
| 2 | 23 | 1 | 4 | 1.964273 | 1.964941 | 23 |
| 3 | 42 | 2 | 3 | 1.928795 | 1.929322 | 26 |
| 4 | 21 | 2 | 6 | 1.947701 | 1.948244 | 23 |
| 5 | 28 | 3 | 10 | 1.744276 | 1.744283 | 21 |
| 6 | 29 | 3 | 11 | 1.749375 | 1.749435 | 25 |
| 7 | 40 | 3 | 13 | 2.285362 | 2.286217 | 27 |
| 8 | 20 | 4 | 5 | 1.951547 | 1.952176 | 23 |
| 9 | 22 | 4 | 7 | 1.724868 | 1.724942 | 22 |
| 10 | 19 | 4 | 12 | 1.736433 | 1.736451 | 22 |
| 11 | 41 | 4 | 13 | 2.301497 | 2.302392 | 27 |
| 12 | 37 | 5 | 6 | 1.933783 | 1.934266 | 23 |
| 13 | 38 | 6 | 8 | 1.746068 | 1.746079 | 22 |
| 14 | 39 | 6 | 9 | 1.735382 | 1.735443 | 25 |
| 15 | 33 | 6 | 13 | 2.278288 | 2.279514 | 27 |
| 16 | 30 | 11 | 18 | 1.948080 | 1.969385 | 26 |
| 17 | 35 | 13 | 14 | 1.884450 | 1.884457 | 23 |
| 18 | 32 | 14 | 15 | 1.658376 | 1.658427 | 23 |
| 19 | 25 | 14 | 16 | 1.663164 | 1.663204 | 21 |
| 20 | 36 | 14 | 17 | 1.808892 | 1.809337 | 23 |
| 21 | 43 | 17 | 18 | 0.990887 | 0.991030 | 19 |
Timing
| Factor | |
|---|---|
| Cpu | 7571.22 |
| System | 76.39 |
| Elapsed | 7708.13 |
Report data
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