GENERAL INFO
| Title: | /AsMoW As01Mo02W03O19-1H-iso-3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115784 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HAsMo2O19W3 |
| 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 | 0.04 |
| Elapsed | 2.15 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.48 |
| System | 0.07 |
| Elapsed | 2.13 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.58 |
| System | 0.06 |
| Elapsed | 2.00 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 2.66 |
| System | 0.09 |
| Elapsed | 3.39 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.98 |
| System | 0.06 |
| Elapsed | 1.39 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -170.7261 | eV |
| Kinetic Energy | 201.0407 | eV |
| Coulomb (Steric+OrbInt) Energy | -60.4988 | eV |
| XC Energy | -176.1697 | eV |
| Solvation | -5.9877 | eV |
| Total Bonding Energy | -212.3416 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000035330 |
| Orthogonalized Fragments: | 0.00025912410476 |
| SCF: | 0.00016237863367 |
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 |
|---|---|---|---|
| 0.70687147 | 0.67866605 | 1.37445882 | 1.68801420 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -20.96712801 | 1.93511558 | 7.16939716 | -23.58503286 | -0.00146092 | 44.55216087 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.966742 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.939 | 38.053 | 119.246 | 204.238 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 63.213 | 64.990 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 99.249 | 105.210 | |
| G (kJ.mol-1 // kcal.mol-1) | -20468.2 // -4892 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -2.825991 | 2.773896 | 1.333469 |
| O | 2.251459 | 1.240976 | -0.382650 |
| O | 1.130148 | -4.260433 | 0.413091 |
| O | -1.527261 | -0.714527 | 1.891861 |
| O | 1.587608 | 3.979933 | 0.279335 |
| O | -3.684316 | 2.837788 | -1.268724 |
| O | 3.360921 | -0.648538 | 1.550120 |
| O | -1.155540 | -2.668381 | -0.084139 |
| O | 0.465989 | -3.525842 | -2.196219 |
| O | -0.903202 | 3.144210 | -0.990655 |
| O | -2.624090 | 0.338947 | -0.443820 |
| O | 0.827555 | -0.955781 | 0.292538 |
| O | -3.852636 | -2.033302 | 1.122466 |
| O | -3.430020 | -2.058044 | -1.570333 |
| O | 2.499657 | -2.139053 | -0.932445 |
| O | 1.455659 | 3.022746 | -2.314811 |
| O | 1.031411 | 0.108813 | 2.846993 |
| O | 4.587706 | -0.282731 | -0.920966 |
| O | -0.257493 | 1.526561 | 0.733708 |
| W | 0.699569 | -2.907383 | -0.584866 |
| W | 0.971967 | 2.671564 | -0.676958 |
| W | 3.028502 | -0.470906 | -0.169040 |
| Mo | -2.704882 | -1.550674 | -0.077012 |
| Mo | -2.416958 | 2.226448 | -0.256304 |
| As | -0.068750 | -0.025711 | 1.478339 |
| H | 1.937087 | -0.171174 | 2.500523 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 26 |
| 3,-1 | 31 |
| 3,+1 | 6 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -2.825991 | 2.773896 | 1.333469 | 0.3194707E+03 |
| 2 | 2.251459 | 1.240976 | -0.382650 | 0.3187470E+03 |
| 3 | 1.130148 | -4.260433 | 0.413091 | 0.3193539E+03 |
| 4 | -1.527261 | -0.714527 | 1.891861 | 0.3192874E+03 |
| 5 | 1.587608 | 3.979933 | 0.279335 | 0.3193606E+03 |
| 6 | -3.684316 | 2.837788 | -1.268724 | 0.3194593E+03 |
| 7 | 3.360921 | -0.648538 | 1.550120 | 0.3192620E+03 |
| 8 | -1.155540 | -2.668381 | -0.084139 | 0.3188576E+03 |
| 9 | 0.465989 | -3.525842 | -2.196219 | 0.3193366E+03 |
| 10 | -0.903202 | 3.144210 | -0.990655 | 0.3189792E+03 |
| 11 | -2.624090 | 0.338947 | -0.443820 | 0.3188887E+03 |
| 12 | 0.827555 | -0.955781 | 0.292538 | 0.3189126E+03 |
| 13 | -3.852636 | -2.033302 | 1.122466 | 0.3194784E+03 |
| 14 | -3.430020 | -2.058044 | -1.570333 | 0.3194624E+03 |
| 15 | 2.499657 | -2.139053 | -0.932445 | 0.3189429E+03 |
| 16 | 1.455659 | 3.022746 | -2.314811 | 0.3193312E+03 |
| 17 | 1.031411 | 0.108813 | 2.846993 | 0.3189455E+03 |
| 18 | 4.587706 | -0.282731 | -0.920966 | 0.3193258E+03 |
| 19 | -0.257493 | 1.526561 | 0.733708 | 0.3190160E+03 |
| 20 | 0.699569 | -2.907383 | -0.584866 | 0.4361415E+07 |
| 21 | 0.971967 | 2.671564 | -0.676958 | 0.4361415E+07 |
| 22 | 3.028502 | -0.470906 | -0.169040 | 0.4361416E+07 |
| 23 | -2.704882 | -1.550674 | -0.077012 | 0.1240647E+06 |
| 24 | -2.416958 | 2.226448 | -0.256304 | 0.1240649E+06 |
| 25 | -0.068750 | -0.025711 | 1.478339 | 0.4276105E+05 |
| 26 | 1.937087 | -0.171174 | 2.500523 | 0.4282064E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 27 | -3.092847 | -1.821743 | -0.875429 | 0.2282220E+00 | 0.8421033E+00 | 0.2791753E+01 | 0.6974457E+01 | 0.1628817E-01 | 0.3850678E+00 | -0.5596097E+00 | -0.1745419E+00 |
| 28 | -3.321002 | -1.809411 | 0.565653 | 0.2336103E+00 | 0.8044225E+00 | 0.2812357E+01 | 0.7590708E+01 | 0.6393693E-02 | 0.3884927E+00 | -0.5758799E+00 | -0.1873871E+00 |
| 29 | -1.878392 | -2.128568 | -0.085607 | 0.1411492E+00 | 0.5798246E+00 | 0.1084929E+01 | 0.4547583E+01 | 0.4314322E-02 | 0.2065041E+00 | -0.2680521E+00 | -0.6154798E-01 |
| 30 | -2.058156 | -1.099670 | 0.908563 | 0.4154585E-01 | 0.1576584E+00 | 0.6275270E-01 | 0.2178255E+01 | 0.1461743E-01 | 0.4058558E-01 | -0.4175656E-01 | -0.1170978E-02 |
| 32 | -2.659760 | -0.551760 | -0.259660 | 0.1339124E+00 | 0.5637504E+00 | 0.9948188E+00 | 0.4284443E+01 | 0.1295053E-01 | 0.1945982E+00 | -0.2482589E+00 | -0.5366065E-01 |
| 34 | -1.307573 | 1.841228 | 0.248601 | 0.3728863E-01 | 0.1503723E+00 | 0.5155861E-01 | 0.1907242E+01 | 0.9442551E-01 | 0.3701191E-01 | -0.3643073E-01 | 0.5811739E-03 |
| 36 | -0.285942 | -2.763479 | -0.322073 | 0.1393255E+00 | 0.5875859E+00 | 0.1096758E+01 | 0.4391296E+01 | 0.2819432E-01 | 0.2054420E+00 | -0.2639875E+00 | -0.5854550E-01 |
| 38 | -0.029548 | 2.904326 | -0.827339 | 0.1364858E+00 | 0.5292854E+00 | 0.9728956E+00 | 0.4710522E+01 | 0.4873344E-01 | 0.1920980E+00 | -0.2518747E+00 | -0.5977665E-01 |
| 40 | 0.350880 | 2.044227 | 0.059770 | 0.7526030E-01 | 0.3051746E+00 | 0.2633182E+00 | 0.3029293E+01 | 0.6003821E-01 | 0.8938175E-01 | -0.1024698E+00 | -0.1308809E-01 |
| 41 | 0.358193 | -0.478407 | 0.909548 | 0.1625025E+00 | 0.4116598E+00 | 0.9363190E+00 | 0.8100433E+01 | 0.2408118E-01 | 0.2075526E+00 | -0.3121902E+00 | -0.1046376E+00 |
| 42 | -0.778276 | -0.360729 | 1.676841 | 0.2012615E+00 | 0.5393726E+00 | 0.1536237E+01 | 0.8830641E+01 | 0.1893569E-01 | 0.2883540E+00 | -0.4418649E+00 | -0.1535109E+00 |
| 43 | 0.470597 | 0.036162 | 2.127206 | 0.1638602E+00 | 0.3683801E+00 | 0.8706643E+00 | 0.9178527E+01 | 0.7252084E-01 | 0.2022795E+00 | -0.3124639E+00 | -0.1101844E+00 |
| 44 | 1.645022 | -2.479746 | -0.753856 | 0.1281882E+00 | 0.4881962E+00 | 0.8310721E+00 | 0.4600082E+01 | 0.5099057E-01 | 0.1749386E+00 | -0.2278282E+00 | -0.5288958E-01 |
| 45 | 0.746073 | -1.890298 | -0.107236 | 0.8390309E-01 | 0.3485936E+00 | 0.3459665E+00 | 0.3178755E+01 | 0.7705174E-01 | 0.1042695E+00 | -0.1213906E+00 | -0.1712110E-01 |
| 46 | 1.231833 | 2.860059 | -1.564311 | 0.2401285E+00 | 0.8950266E+00 | 0.3150998E+01 | 0.7142499E+01 | 0.2874107E-01 | 0.4155347E+00 | -0.6073127E+00 | -0.1917780E+00 |
| 47 | 1.306554 | 3.382636 | -0.159767 | 0.2468317E+00 | 0.8692257E+00 | 0.3205150E+01 | 0.7699851E+01 | 0.1262969E-01 | 0.4237421E+00 | -0.6301778E+00 | -0.2064357E+00 |
| 48 | 1.640841 | 1.901839 | -0.518283 | 0.1361602E+00 | 0.5880980E+00 | 0.1074911E+01 | 0.4222607E+01 | 0.6724143E-02 | 0.2014874E+00 | -0.2559504E+00 | -0.5446294E-01 |
| 49 | 2.392158 | -0.328552 | 2.143498 | 0.3735692E-01 | 0.1072109E+00 | 0.5587742E-01 | 0.2683239E+01 | 0.3060535E-01 | 0.2985484E-01 | -0.3290695E-01 | -0.3052112E-02 |
| 51 | 2.730475 | -1.357519 | -0.567157 | 0.1563728E+00 | 0.5892572E+00 | 0.1269881E+01 | 0.5307747E+01 | 0.6535430E-01 | 0.2285274E+00 | -0.3097404E+00 | -0.8121307E-01 |
| 52 | 3.206688 | -0.566613 | 0.761147 | 0.2306551E+00 | 0.8233260E+00 | 0.2798506E+01 | 0.7260722E+01 | 0.1895983E-01 | 0.3863019E+00 | -0.5667723E+00 | -0.1804704E+00 |
| 53 | 2.603630 | 0.437522 | -0.284412 | 0.1553080E+00 | 0.6607887E+00 | 0.1400867E+01 | 0.4679582E+01 | 0.2372994E-01 | 0.2389737E+00 | -0.3127503E+00 | -0.7377655E-01 |
| 54 | 3.871356 | -0.370110 | -0.575873 | 0.2410947E+00 | 0.9060109E+00 | 0.3185655E+01 | 0.7103283E+01 | 0.1485377E-01 | 0.4191540E+00 | -0.6118053E+00 | -0.1926513E+00 |
| 55 | -3.094810 | 2.554103 | -0.797180 | 0.2295847E+00 | 0.8361514E+00 | 0.2801401E+01 | 0.7094141E+01 | 0.1743228E-01 | 0.3865159E+00 | -0.5639939E+00 | -0.1774780E+00 |
| 56 | -2.524653 | 1.228404 | -0.343824 | 0.1399338E+00 | 0.5922229E+00 | 0.1096738E+01 | 0.4388664E+01 | 0.2044946E-01 | 0.2069983E+00 | -0.2659408E+00 | -0.5894255E-01 |
| 57 | -1.606374 | 2.700787 | -0.630912 | 0.1432497E+00 | 0.5452425E+00 | 0.1047396E+01 | 0.4956551E+01 | 0.5324949E-01 | 0.2034788E+00 | -0.2706471E+00 | -0.6716822E-01 |
| 58 | -0.151818 | 0.721435 | 1.115864 | 0.1721110E+00 | 0.4311897E+00 | 0.1053948E+01 | 0.8510578E+01 | 0.2010505E-01 | 0.2247680E+00 | -0.3417386E+00 | -0.1169706E+00 |
| 59 | 1.881356 | -0.704656 | 0.085051 | 0.5919451E-01 | 0.2426497E+00 | 0.1531232E+00 | 0.2553303E+01 | 0.1392174E-01 | 0.6625655E-01 | -0.7185067E-01 | -0.5594119E-02 |
| 60 | 1.733839 | -0.109446 | 2.572193 | 0.3072159E+00 | -0.1559904E+01 | 0.5276806E+01 | -0.6179046E+01 | 0.1645716E-01 | 0.1416293E+00 | -0.6732347E+00 | -0.5316054E+00 |
| 61 | -2.636562 | 2.520543 | 0.595610 | 0.2323810E+00 | 0.8143006E+00 | 0.2817209E+01 | 0.7432978E+01 | 0.2109049E-02 | 0.3879117E+00 | -0.5722482E+00 | -0.1843365E+00 |
| 62 | 0.933235 | -3.642101 | -0.044594 | 0.2455205E+00 | 0.8733471E+00 | 0.3195367E+01 | 0.7595783E+01 | 0.2119287E-01 | 0.4219643E+00 | -0.6255918E+00 | -0.2036275E+00 |
| 63 | 0.573547 | -3.240696 | -1.458841 | 0.2415638E+00 | 0.8822556E+00 | 0.3147781E+01 | 0.7318217E+01 | 0.3027613E-01 | 0.4160650E+00 | -0.6115661E+00 | -0.1955011E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 31 | -1.429134 | 0.377375 | 0.496773 | 0.1120491E-01 | 0.4231609E-01 | 0.1612566E-02 | 0.9136681E+00 | -0.1610162E+01 | 0.8663634E-02 | -0.6748246E-02 | 0.1915388E-02 |
| 33 | -0.972463 | 2.176604 | -0.054337 | 0.3019423E-01 | 0.1228949E+00 | 0.1708875E-01 | 0.1641670E+01 | -0.2141760E+01 | 0.2888885E-01 | -0.2705398E-01 | 0.1834870E-02 |
| 35 | -0.687633 | -1.412534 | 0.615881 | 0.1210713E-01 | 0.4885684E-01 | 0.1862074E-02 | 0.9003744E+00 | -0.1416908E+01 | 0.9975700E-02 | -0.7737190E-02 | 0.2238509E-02 |
| 37 | 1.771620 | -0.457895 | 1.441304 | 0.1200857E-01 | 0.4887429E-01 | 0.1723180E-02 | 0.8878750E+00 | -0.1332389E+01 | 0.9953809E-02 | -0.7689045E-02 | 0.2264763E-02 |
| 39 | 1.044154 | 0.634298 | 0.297277 | 0.1186646E-01 | 0.4926597E-01 | 0.1826006E-02 | 0.8635120E+00 | -0.1379446E+01 | 0.9983568E-02 | -0.7650644E-02 | 0.2332924E-02 |
| 50 | 1.786989 | -1.377123 | -0.251086 | 0.3832481E-01 | 0.1637690E+00 | 0.3662866E-01 | 0.1833081E+01 | -0.4222034E+01 | 0.3980323E-01 | -0.3866422E-01 | 0.1139008E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 61 | 1 | 10 | 1.730430 | 1.730492 | 24 |
| 2 | 62 | 2 | 5 | 1.735528 | 1.735579 | 23 |
| 3 | 36 | 2 | 13 | 1.936306 | 1.936738 | 24 |
| 4 | 63 | 2 | 14 | 1.741698 | 1.741709 | 22 |
| 5 | 45 | 2 | 18 | 2.143588 | 2.145331 | 26 |
| 6 | 44 | 2 | 21 | 1.987828 | 1.988806 | 25 |
| 7 | 48 | 3 | 4 | 1.941726 | 1.942052 | 24 |
| 8 | 53 | 3 | 12 | 1.892079 | 1.892278 | 23 |
| 9 | 47 | 4 | 7 | 1.733592 | 1.733680 | 24 |
| 10 | 38 | 4 | 16 | 1.959097 | 1.959995 | 24 |
| 11 | 46 | 4 | 22 | 1.743516 | 1.743536 | 21 |
| 12 | 40 | 4 | 25 | 2.193760 | 2.196377 | 25 |
| 13 | 30 | 6 | 8 | 2.441802 | 2.445090 | 29 |
| 14 | 42 | 6 | 15 | 1.665149 | 1.665165 | 22 |
| 15 | 29 | 8 | 13 | 1.910440 | 1.910827 | 25 |
| 16 | 32 | 8 | 17 | 1.926589 | 1.926824 | 25 |
| 17 | 28 | 8 | 19 | 1.728877 | 1.728954 | 24 |
| 18 | 27 | 8 | 20 | 1.735873 | 1.735894 | 24 |
| 19 | 55 | 9 | 10 | 1.733472 | 1.733513 | 22 |
| 20 | 57 | 10 | 16 | 1.916512 | 1.917109 | 25 |
| 21 | 56 | 10 | 17 | 1.908068 | 1.908306 | 23 |
| 22 | 34 | 10 | 25 | 2.476541 | 2.478153 | 29 |
| 23 | 52 | 11 | 12 | 1.759991 | 1.760070 | 23 |
| 24 | 49 | 11 | 26 | 1.777202 | 1.785080 | 24 |
| 25 | 59 | 12 | 18 | 2.300505 | 2.301592 | 27 |
| 26 | 51 | 12 | 21 | 1.909235 | 1.909716 | 23 |
| 27 | 54 | 12 | 24 | 1.741240 | 1.741252 | 21 |
| 28 | 41 | 15 | 18 | 1.753430 | 1.753546 | 23 |
| 29 | 43 | 15 | 23 | 1.761155 | 1.761507 | 23 |
| 30 | 58 | 15 | 25 | 1.731949 | 1.732133 | 24 |
| 31 | 60 | 23 | 26 | 1.009299 | 1.009619 | 19 |
Timing
| Factor | |
|---|---|
| Cpu | 72852.14 |
| System | 544.06 |
| Elapsed | 74015.26 |
Report data
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