GENERAL INFO
| Title: | /AsTaW As01Ta04W01O19-1H-iso-24 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114728 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HAsO19Ta4W |
| 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: | -6 |
| 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 | 4.51 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.49 |
| System | 0.06 |
| Elapsed | 3.38 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 2.69 |
| System | 0.08 |
| Elapsed | 4.79 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 2.66 |
| System | 0.08 |
| Elapsed | 3.93 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.99 |
| System | 0.04 |
| Elapsed | 1.76 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -161.1495 | eV |
| Kinetic Energy | 208.1388 | eV |
| Coulomb (Steric+OrbInt) Energy | -11.3819 | eV |
| XC Energy | -216.4974 | eV |
| Solvation | -50.0705 | eV |
| Total Bonding Energy | -230.9605 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000028302 |
| Orthogonalized Fragments: | 0.00023592919831 |
| SCF: | 0.00018330810234 |
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 |
|---|---|---|---|
| 12.05883986 | 11.42551262 | 4.38006211 | 17.17972356 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -68.92844820 | -2.38685644 | 6.96341769 | -58.08687398 | 0.16527181 | 127.01532218 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.841239 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.335 | 38.598 | 117.853 | 203.786 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 60.166 | 61.944 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 99.254 | 105.216 | |
| G (kJ.mol-1 // kcal.mol-1) | -22276.9 // -5324.3 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -3.221378 | 3.071589 | 0.749326 |
| O | 1.968564 | 1.336650 | -0.861185 |
| O | 1.215258 | -4.273305 | 0.707166 |
| O | -1.419306 | -0.815382 | 2.106285 |
| O | 1.631676 | 3.623391 | 1.107957 |
| O | -2.990191 | 2.383223 | -2.043674 |
| O | 3.309666 | -0.438112 | 1.322891 |
| O | -1.278375 | -2.853318 | 0.042638 |
| O | 0.360478 | -3.961354 | -2.062523 |
| O | -0.604327 | 3.322926 | -0.919337 |
| O | -2.715560 | 0.239343 | -0.164382 |
| O | 0.643497 | -0.899069 | 0.110247 |
| O | -3.959852 | -2.171877 | 1.508651 |
| O | -3.740940 | -2.193776 | -1.345937 |
| O | 2.386646 | -2.191343 | -1.081806 |
| O | 1.995102 | 4.049371 | -1.607820 |
| O | 1.187260 | 0.100835 | 2.645855 |
| O | 4.431410 | -0.168848 | -1.339986 |
| O | -0.402740 | 1.557382 | 0.827394 |
| Ta | 0.621899 | -3.067456 | -0.502814 |
| Ta | -2.838549 | -1.696170 | 0.155057 |
| Ta | -2.232072 | 2.111733 | -0.414742 |
| Ta | 2.869837 | -0.426490 | -0.462809 |
| W | 1.174116 | 2.984274 | -0.466889 |
| As | -0.095062 | -0.038950 | 1.434190 |
| H | 2.087041 | -0.125866 | 2.129749 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 26 |
| 3,-1 | 33 |
| 3,+1 | 8 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -3.221378 | 3.071589 | 0.749326 | 0.3190826E+03 |
| 2 | 1.968564 | 1.336650 | -0.861185 | 0.3187746E+03 |
| 3 | 1.215258 | -4.273305 | 0.707166 | 0.3190678E+03 |
| 4 | -1.419306 | -0.815382 | 2.106285 | 0.3192442E+03 |
| 5 | 1.631676 | 3.623391 | 1.107957 | 0.3192275E+03 |
| 6 | -2.990191 | 2.383223 | -2.043674 | 0.3190548E+03 |
| 7 | 3.309666 | -0.438112 | 1.322891 | 0.3190088E+03 |
| 8 | -1.278375 | -2.853318 | 0.042638 | 0.3187540E+03 |
| 9 | 0.360478 | -3.961354 | -2.062523 | 0.3190503E+03 |
| 10 | -0.604327 | 3.322926 | -0.919337 | 0.3189060E+03 |
| 11 | -2.715560 | 0.239343 | -0.164382 | 0.3187308E+03 |
| 12 | 0.643497 | -0.899069 | 0.110247 | 0.3189627E+03 |
| 13 | -3.959852 | -2.171877 | 1.508651 | 0.3190418E+03 |
| 14 | -3.740940 | -2.193776 | -1.345937 | 0.3190367E+03 |
| 15 | 2.386646 | -2.191343 | -1.081806 | 0.3188456E+03 |
| 16 | 1.995102 | 4.049371 | -1.607820 | 0.3192068E+03 |
| 17 | 1.187260 | 0.100835 | 2.645855 | 0.3189208E+03 |
| 18 | 4.431410 | -0.168848 | -1.339986 | 0.3190773E+03 |
| 19 | -0.402740 | 1.557382 | 0.827394 | 0.3190402E+03 |
| 20 | 0.621899 | -3.067456 | -0.502814 | 0.3882648E+07 |
| 21 | -2.838549 | -1.696170 | 0.155057 | 0.3882648E+07 |
| 22 | -2.232072 | 2.111733 | -0.414742 | 0.3882648E+07 |
| 23 | 2.869837 | -0.426490 | -0.462809 | 0.3882648E+07 |
| 24 | 1.174116 | 2.984274 | -0.466889 | 0.4361417E+07 |
| 25 | -0.095062 | -0.038950 | 1.434190 | 0.4276103E+05 |
| 26 | 2.087041 | -0.125866 | 2.129749 | 0.3880569E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 27 | -2.080230 | -1.225208 | 1.130849 | 0.3172109E-01 | 0.1221623E+00 | 0.3501826E-01 | 0.1793038E+01 | 0.1316272E-01 | 0.2948712E-01 | -0.2843366E-01 | 0.1053455E-02 |
| 28 | -3.323618 | -1.963605 | -0.649728 | 0.1961796E+00 | 0.7409948E+00 | 0.2064483E+01 | 0.6159625E+01 | 0.1294589E-01 | 0.3136762E+00 | -0.4421037E+00 | -0.1284275E+00 |
| 29 | -3.441354 | -1.952011 | 0.881318 | 0.1968440E+00 | 0.7237916E+00 | 0.2030419E+01 | 0.6341662E+01 | 0.1047734E-01 | 0.3118837E+00 | -0.4428195E+00 | -0.1309358E+00 |
| 30 | -2.769025 | -0.669092 | -0.011679 | 0.1281063E+00 | 0.5601484E+00 | 0.9563761E+00 | 0.4004924E+01 | 0.2492219E-01 | 0.1868310E+00 | -0.2336250E+00 | -0.4679395E-01 |
| 31 | -2.484427 | 1.115716 | -0.278270 | 0.1337738E+00 | 0.5789824E+00 | 0.1045700E+01 | 0.4164534E+01 | 0.1407221E-01 | 0.1969634E+00 | -0.2491812E+00 | -0.5221780E-01 |
| 34 | -1.291397 | 1.792650 | 0.236786 | 0.6041273E-01 | 0.2560735E+00 | 0.1750119E+00 | 0.2503010E+01 | 0.7336102E-01 | 0.6938536E-01 | -0.7475234E-01 | -0.5366977E-02 |
| 35 | -1.365442 | 2.738174 | -0.667807 | 0.9495820E-01 | 0.4031638E+00 | 0.4886737E+00 | 0.3378204E+01 | 0.4183494E-01 | 0.1239427E+00 | -0.1470944E+00 | -0.2315174E-01 |
| 37 | -0.738883 | -0.415649 | 1.758960 | 0.1963531E+00 | 0.5208491E+00 | 0.1435098E+01 | 0.8776015E+01 | 0.1422412E-01 | 0.2772657E+00 | -0.4243191E+00 | -0.1470534E+00 |
| 38 | -0.446294 | 2.385207 | -0.061605 | 0.3055025E-01 | 0.1299076E+00 | 0.2613476E-01 | 0.1583689E+01 | 0.7840622E+01 | 0.3022349E-01 | -0.2797007E-01 | 0.2253415E-02 |
| 40 | -2.003915 | -2.302918 | 0.093293 | 0.1370377E+00 | 0.5757398E+00 | 0.1059642E+01 | 0.4359673E+01 | 0.1364721E-01 | 0.2005415E+00 | -0.2571481E+00 | -0.5660656E-01 |
| 41 | -0.384912 | -2.943556 | -0.215542 | 0.1219701E+00 | 0.5237527E+00 | 0.8475845E+00 | 0.3946775E+01 | 0.1795081E-01 | 0.1734227E+00 | -0.2159072E+00 | -0.4248452E-01 |
| 42 | 0.258974 | -0.457034 | 0.798715 | 0.1675609E+00 | 0.4190042E+00 | 0.9825022E+00 | 0.8375597E+01 | 0.2223125E-01 | 0.2160594E+00 | -0.3273679E+00 | -0.1113084E+00 |
| 44 | 0.619743 | -1.946515 | -0.152396 | 0.6235000E-01 | 0.2744771E+00 | 0.1945274E+00 | 0.2461318E+01 | 0.7919280E-01 | 0.7389517E-01 | -0.7917105E-01 | -0.5275885E-02 |
| 45 | -0.245037 | 0.728796 | 1.138920 | 0.1716259E+00 | 0.4203739E+00 | 0.1020513E+01 | 0.8688583E+01 | 0.1703905E-01 | 0.2222479E+00 | -0.3394022E+00 | -0.1171544E+00 |
| 46 | 0.481943 | -3.547228 | -1.341404 | 0.1988720E+00 | 0.7402528E+00 | 0.2105236E+01 | 0.6307478E+01 | 0.1420020E-01 | 0.3179225E+00 | -0.4507818E+00 | -0.1328593E+00 |
| 47 | 0.940903 | -3.717432 | 0.146551 | 0.2030886E+00 | 0.7434302E+00 | 0.2172523E+01 | 0.6504022E+01 | 0.9809755E-02 | 0.3253753E+00 | -0.4648931E+00 | -0.1395178E+00 |
| 49 | 0.372649 | 2.223116 | 0.193061 | 0.3809635E-01 | 0.1437260E+00 | 0.4799562E-01 | 0.2067998E+01 | 0.1121289E+00 | 0.3633871E-01 | -0.3674592E-01 | -0.4072113E-03 |
| 50 | 0.218729 | 3.155675 | -0.698504 | 0.1743031E+00 | 0.6554884E+00 | 0.1595766E+01 | 0.5717728E+01 | 0.4655605E-01 | 0.2654107E+00 | -0.3669494E+00 | -0.1015386E+00 |
| 52 | 1.524410 | -1.515056 | -0.434688 | 0.3296788E-01 | 0.1357534E+00 | 0.2917756E-01 | 0.1720603E+01 | 0.6222627E+01 | 0.3235798E-01 | -0.3077761E-01 | 0.1580378E-02 |
| 53 | 1.712707 | -0.648302 | -0.139457 | 0.5215207E-01 | 0.2213806E+00 | 0.1250143E+00 | 0.2265998E+01 | 0.1966901E-01 | 0.5779877E-01 | -0.6025239E-01 | -0.2453619E-02 |
| 54 | 1.547266 | -2.591426 | -0.797731 | 0.1068868E+00 | 0.4340071E+00 | 0.6003074E+00 | 0.3822287E+01 | 0.2857271E-01 | 0.1414553E+00 | -0.1744089E+00 | -0.3295357E-01 |
| 55 | 1.597620 | 2.101315 | -0.669657 | 0.1658477E+00 | 0.6862365E+00 | 0.1557797E+01 | 0.5027150E+01 | 0.1294111E-01 | 0.2581150E+00 | -0.3446709E+00 | -0.8655587E-01 |
| 56 | 1.617132 | 3.560008 | -1.082318 | 0.2274314E+00 | 0.8409421E+00 | 0.2777704E+01 | 0.6943808E+01 | 0.1357483E-01 | 0.3834629E+00 | -0.5566902E+00 | -0.1732273E+00 |
| 57 | 1.421162 | 3.330534 | 0.384971 | 0.2302641E+00 | 0.8297233E+00 | 0.2809571E+01 | 0.7184393E+01 | 0.2219306E-02 | 0.3866647E+00 | -0.5658985E+00 | -0.1792338E+00 |
| 58 | 2.449275 | -0.222353 | 1.869261 | 0.7759447E-01 | 0.1214256E+00 | 0.2394674E+00 | 0.8011016E+01 | 0.1327594E-01 | 0.6076853E-01 | -0.9118066E-01 | -0.3041213E-01 |
| 59 | 2.391386 | 0.507022 | -0.664100 | 0.1102086E+00 | 0.4915182E+00 | 0.7136036E+00 | 0.3551673E+01 | 0.1223603E-01 | 0.1546577E+00 | -0.1864358E+00 | -0.3177814E-01 |
| 60 | 2.603065 | -1.364555 | -0.784571 | 0.1470492E+00 | 0.5695435E+00 | 0.1144408E+01 | 0.4956679E+01 | 0.5705902E-01 | 0.2125508E+00 | -0.2827156E+00 | -0.7016488E-01 |
| 61 | 3.101839 | -0.432937 | 0.495197 | 0.1875947E+00 | 0.6973683E+00 | 0.1857567E+01 | 0.6074613E+01 | 0.3209828E-01 | 0.2927382E+00 | -0.4111342E+00 | -0.1183961E+00 |
| 62 | -2.637233 | 2.258245 | -1.290312 | 0.1984351E+00 | 0.7510478E+00 | 0.2118644E+01 | 0.6194072E+01 | 0.1684825E-01 | 0.3190098E+00 | -0.4502577E+00 | -0.1312479E+00 |
| 63 | 0.528018 | 0.026992 | 2.007724 | 0.1603262E+00 | 0.3632238E+00 | 0.8245187E+00 | 0.8976627E+01 | 0.5560312E-01 | 0.1963925E+00 | -0.3019790E+00 | -0.1055865E+00 |
| 65 | 3.707856 | -0.289088 | -0.934112 | 0.2017820E+00 | 0.7763211E+00 | 0.2217308E+01 | 0.6161823E+01 | 0.1208064E-01 | 0.3287016E+00 | -0.4633229E+00 | -0.1346213E+00 |
| 66 | 1.880799 | -0.074852 | 2.241472 | 0.2609097E+00 | -0.1090664E+01 | 0.3505349E+01 | -0.6730892E+01 | 0.1635717E-01 | 0.1241035E+00 | -0.5208729E+00 | -0.3967694E+00 |
| 67 | -2.766124 | 2.628450 | 0.209858 | 0.2053794E+00 | 0.7483159E+00 | 0.2213901E+01 | 0.6583491E+01 | 0.1055136E-01 | 0.3299914E+00 | -0.4729039E+00 | -0.1429125E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 32 | -1.464850 | 0.231997 | 0.641980 | 0.1350232E-01 | 0.4631481E-01 | 0.2345032E-02 | 0.1139132E+01 | -0.2148472E+01 | 0.9917414E-02 | -0.8256126E-02 | 0.1661289E-02 |
| 33 | -0.791618 | -1.499638 | 0.671919 | 0.1108615E-01 | 0.4135107E-01 | 0.1303840E-02 | 0.9185327E+00 | -0.1385706E+01 | 0.8474442E-02 | -0.6611115E-02 | 0.1863326E-02 |
| 36 | -0.731277 | 2.327575 | -0.088846 | 0.3026303E-01 | 0.1219361E+00 | 0.2005727E-01 | 0.1660868E+01 | -0.3870069E+01 | 0.2876100E-01 | -0.2703798E-01 | 0.1723018E-02 |
| 39 | 0.867918 | 0.757064 | 0.087720 | 0.9779747E-02 | 0.3894768E-01 | 0.1167849E-02 | 0.7913056E+00 | -0.1405718E+01 | 0.7775426E-02 | -0.5813933E-02 | 0.1961493E-02 |
| 43 | 1.706366 | -0.410074 | 1.126208 | 0.1334225E-01 | 0.5186165E-01 | 0.2147039E-02 | 0.9972762E+00 | -0.1447965E+01 | 0.1079862E-01 | -0.8631836E-02 | 0.2166788E-02 |
| 48 | 1.643104 | -1.358258 | -0.420839 | 0.3283862E-01 | 0.1317412E+00 | 0.2406384E-01 | 0.1761434E+01 | -0.4768195E+01 | 0.3162576E-01 | -0.3031622E-01 | 0.1309543E-02 |
| 51 | 1.358198 | -1.732701 | -0.433580 | 0.3265967E-01 | 0.1295987E+00 | 0.2260429E-01 | 0.1774321E+01 | -0.3686816E+01 | 0.3118102E-01 | -0.2996237E-01 | 0.1218653E-02 |
| 64 | -0.238724 | 2.407050 | -0.047748 | 0.3044737E-01 | 0.1212653E+00 | 0.2090778E-01 | 0.1687043E+01 | -0.6251974E+01 | 0.2873505E-01 | -0.2715376E-01 | 0.1581283E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 67 | 1 | 10 | 1.804191 | 1.804267 | 23 |
| 2 | 47 | 2 | 5 | 1.808369 | 1.808430 | 24 |
| 3 | 41 | 2 | 13 | 1.988570 | 1.988761 | 26 |
| 4 | 46 | 2 | 14 | 1.816614 | 1.816632 | 23 |
| 5 | 44 | 2 | 18 | 2.253489 | 2.255759 | 27 |
| 6 | 54 | 2 | 21 | 2.053567 | 2.054008 | 26 |
| 7 | 55 | 3 | 4 | 1.871172 | 1.871273 | 23 |
| 8 | 59 | 3 | 12 | 2.019816 | 2.020052 | 24 |
| 9 | 57 | 4 | 7 | 1.760105 | 1.760136 | 25 |
| 10 | 50 | 4 | 16 | 1.866079 | 1.866389 | 24 |
| 11 | 56 | 4 | 22 | 1.763568 | 1.763589 | 24 |
| 12 | 49 | 4 | 25 | 2.489511 | 2.491405 | 29 |
| 13 | 27 | 6 | 8 | 2.568527 | 2.570848 | 29 |
| 14 | 37 | 6 | 15 | 1.675763 | 1.675777 | 24 |
| 15 | 40 | 8 | 13 | 1.945707 | 1.945875 | 25 |
| 16 | 30 | 8 | 17 | 1.965547 | 1.965602 | 25 |
| 17 | 29 | 8 | 19 | 1.820943 | 1.820995 | 23 |
| 18 | 28 | 8 | 20 | 1.820687 | 1.820716 | 23 |
| 19 | 62 | 9 | 10 | 1.817104 | 1.817119 | 22 |
| 20 | 35 | 10 | 16 | 2.090732 | 2.091275 | 27 |
| 21 | 31 | 10 | 17 | 1.949945 | 1.950028 | 25 |
| 22 | 34 | 10 | 25 | 2.279619 | 2.281701 | 27 |
| 23 | 61 | 11 | 12 | 1.839106 | 1.839180 | 23 |
| 24 | 58 | 11 | 26 | 1.497775 | 1.499225 | 24 |
| 25 | 53 | 12 | 18 | 2.346980 | 2.348856 | 27 |
| 26 | 60 | 12 | 21 | 1.931667 | 1.931894 | 23 |
| 27 | 65 | 12 | 24 | 1.809510 | 1.809518 | 23 |
| 28 | 42 | 15 | 18 | 1.743013 | 1.743067 | 25 |
| 29 | 63 | 15 | 23 | 1.769752 | 1.769981 | 22 |
| 30 | 45 | 15 | 25 | 1.735265 | 1.735329 | 24 |
| 31 | 38 | 16 | 25 | 2.491757 | 2.498456 | 29 |
| 32 | 52 | 18 | 21 | 2.475790 | 2.479348 | 29 |
| 33 | 66 | 23 | 26 | 1.061775 | 1.062097 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 55045.61 |
| System | 323.66 |
| Elapsed | 55748.13 |
Report data
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