GENERAL INFO
| Title: | /PMoW P00Mo00W06O21-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115151 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2O21W6 |
| 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: | -4 |
| 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 | 0.34 |
| System | 0.03 |
| Elapsed | 0.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.32 |
| System | 0.04 |
| Elapsed | 1.43 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.46 |
| System | 0.02 |
| Elapsed | 0.52 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -194.6401 | eV |
| Kinetic Energy | 227.7894 | eV |
| Coulomb (Steric+OrbInt) Energy | -45.8925 | eV |
| XC Energy | -216.9497 | eV |
| Solvation | -21.8154 | eV |
| Total Bonding Energy | -251.5083 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000033937 |
| Orthogonalized Fragments: | 0.00023541942681 |
| SCF: | 0.00021932173832 |
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 |
|---|---|---|---|
| -1.17186770 | -9.99931391 | -2.34370425 | 10.33694840 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -48.70692870 | 14.35473319 | 9.93757025 | -65.13507178 | 15.02455486 | 113.84200048 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.355346 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.672 | 39.522 | 124.487 | 211.681 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 72.925 | 74.702 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 106.896 | 112.857 | |
| G (kJ.mol-1 // kcal.mol-1) | -24215.9 // -5787.7 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | 4.154580 | -1.930853 | 1.661523 |
| O | -2.950353 | 0.012311 | 0.221605 |
| O | -0.028674 | 4.577450 | 1.599892 |
| O | -0.296164 | -4.891421 | 1.287087 |
| O | 3.169714 | -2.784346 | -1.042336 |
| O | -4.024583 | 2.301835 | 1.329686 |
| O | 1.540582 | 2.586520 | 0.464558 |
| O | 0.296696 | 4.386834 | -1.269320 |
| O | -1.771618 | -3.417019 | -0.723168 |
| O | 1.459931 | -2.604012 | 0.968343 |
| O | 3.872276 | -0.272671 | -0.673538 |
| O | -3.859763 | -2.480393 | 1.209746 |
| O | 4.314626 | 2.352340 | 0.228333 |
| O | 2.587812 | 1.793394 | -1.984306 |
| O | -2.129610 | 3.825642 | -0.067996 |
| O | 0.870622 | -4.074558 | -1.184818 |
| O | -3.533653 | -1.843159 | -1.660448 |
| O | -3.725438 | 2.023777 | -1.539133 |
| O | -1.037633 | -1.869517 | 0.995516 |
| O | 2.024880 | 0.033313 | 0.896703 |
| O | -0.955821 | 1.700909 | 0.229189 |
| W | -0.145601 | 3.517816 | 0.196203 |
| W | -0.100271 | -3.528789 | 0.211664 |
| W | -2.698845 | -1.792869 | 0.108567 |
| W | 2.897422 | 1.452915 | -0.289956 |
| W | 2.969560 | -1.554763 | 0.437994 |
| W | -2.880801 | 2.069453 | 0.006990 |
| H | 2.341958 | -3.346186 | -1.199416 |
| H | -3.182630 | -2.594953 | -2.179864 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 29 |
| 3,-1 | 33 |
| 3,+1 | 4 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 4.154580 | -1.930853 | 1.661523 | 0.3192961E+03 |
| 2 | -2.950353 | 0.012311 | 0.221605 | 0.3188972E+03 |
| 3 | -0.028674 | 4.577450 | 1.599892 | 0.3192403E+03 |
| 4 | -0.296164 | -4.891421 | 1.287087 | 0.3192856E+03 |
| 5 | 3.169714 | -2.784346 | -1.042336 | 0.3187379E+03 |
| 6 | -4.024583 | 2.301835 | 1.329686 | 0.3192400E+03 |
| 7 | 1.540582 | 2.586520 | 0.464558 | 0.3188183E+03 |
| 8 | 0.296696 | 4.386834 | -1.269320 | 0.3192504E+03 |
| 9 | -1.771618 | -3.417019 | -0.723168 | 0.3189975E+03 |
| 10 | 1.459931 | -2.604012 | 0.968343 | 0.3188991E+03 |
| 11 | 3.872276 | -0.272671 | -0.673538 | 0.3190019E+03 |
| 12 | -3.859763 | -2.480393 | 1.209746 | 0.3193027E+03 |
| 13 | 4.314626 | 2.352340 | 0.228333 | 0.3192579E+03 |
| 14 | 2.587812 | 1.793394 | -1.984306 | 0.3192692E+03 |
| 15 | -2.129610 | 3.825642 | -0.067996 | 0.3189764E+03 |
| 16 | 0.870622 | -4.074558 | -1.184818 | 0.3191898E+03 |
| 17 | -3.533653 | -1.843159 | -1.660448 | 0.3187515E+03 |
| 18 | -3.725438 | 2.023777 | -1.539133 | 0.3192506E+03 |
| 19 | -1.037633 | -1.869517 | 0.995516 | 0.3190567E+03 |
| 20 | 2.024880 | 0.033313 | 0.896703 | 0.3190628E+03 |
| 21 | -0.955821 | 1.700909 | 0.229189 | 0.3190415E+03 |
| 22 | -0.145601 | 3.517816 | 0.196203 | 0.4361415E+07 |
| 23 | -0.100271 | -3.528789 | 0.211664 | 0.4361416E+07 |
| 24 | -2.698845 | -1.792869 | 0.108567 | 0.4361416E+07 |
| 25 | 2.897422 | 1.452915 | -0.289956 | 0.4361415E+07 |
| 26 | 2.969560 | -1.554763 | 0.437994 | 0.4361416E+07 |
| 27 | -2.880801 | 2.069453 | 0.006990 | 0.4361415E+07 |
| 28 | 2.341958 | -3.346186 | -1.199416 | 0.4273273E+00 |
| 29 | -3.182630 | -2.594953 | -2.179864 | 0.4668596E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 30 | -2.204675 | -2.642883 | -0.332299 | 0.1136950E+00 | 0.4195075E+00 | 0.6069988E+00 | 0.4383045E+01 | 0.6752713E-01 | 0.1465312E+00 | -0.1881856E+00 | -0.4165438E-01 |
| 31 | -1.807933 | -1.845273 | 0.573715 | 0.1700212E+00 | 0.6112800E+00 | 0.1468697E+01 | 0.5882269E+01 | 0.7517775E-01 | 0.2517014E+00 | -0.3505828E+00 | -0.9888140E-01 |
| 32 | -0.593697 | -2.652234 | 0.618730 | 0.1090007E+00 | 0.4110976E+00 | 0.5627905E+00 | 0.4169175E+01 | 0.7673920E-01 | 0.1399303E+00 | -0.1770863E+00 | -0.3715595E-01 |
| 34 | 1.853893 | -3.571108 | -1.178299 | 0.5195329E-01 | 0.1333510E+00 | 0.1138266E+00 | 0.3737995E+01 | 0.8317418E-02 | 0.4299455E-01 | -0.5265135E-01 | -0.9656804E-02 |
| 35 | 2.164886 | 2.049210 | 0.103698 | 0.1459938E+00 | 0.6119577E+00 | 0.1210093E+01 | 0.4558086E+01 | 0.7319584E-02 | 0.2182161E+00 | -0.2834428E+00 | -0.6522668E-01 |
| 36 | 3.612091 | -1.757895 | 1.100993 | 0.2403965E+00 | 0.8431937E+00 | 0.3002418E+01 | 0.7595669E+01 | 0.5973653E-02 | 0.4073915E+00 | -0.6039845E+00 | -0.1965930E+00 |
| 38 | -2.825468 | -0.821738 | 0.160040 | 0.1843776E+00 | 0.8066026E+00 | 0.2059256E+01 | 0.5102704E+01 | 0.2261418E-01 | 0.3059277E+00 | -0.4102047E+00 | -0.1042770E+00 |
| 39 | 3.052628 | -2.212335 | -0.347506 | 0.1494715E+00 | 0.5484640E+00 | 0.1133060E+01 | 0.5289272E+01 | 0.1183852E+00 | 0.2122846E+00 | -0.2874533E+00 | -0.7516863E-01 |
| 40 | 3.441757 | -0.870281 | -0.157018 | 0.1542851E+00 | 0.5773403E+00 | 0.1226755E+01 | 0.5297298E+01 | 0.7933865E-01 | 0.2236544E+00 | -0.3029737E+00 | -0.7931929E-01 |
| 41 | -2.910301 | 0.985858 | 0.115858 | 0.9917330E-01 | 0.4258880E+00 | 0.5414761E+00 | 0.3438025E+01 | 0.2846696E-01 | 0.1319902E+00 | -0.1575085E+00 | -0.2551823E-01 |
| 43 | -1.859736 | 1.877065 | 0.124701 | 0.1378100E+00 | 0.4949841E+00 | 0.9065570E+00 | 0.5118664E+01 | 0.8820443E-01 | 0.1880664E+00 | -0.2523868E+00 | -0.6432037E-01 |
| 44 | -0.582783 | 2.559767 | 0.212559 | 0.1318897E+00 | 0.4742748E+00 | 0.8194772E+00 | 0.4965173E+01 | 0.8376755E-01 | 0.1771648E+00 | -0.2357609E+00 | -0.5859612E-01 |
| 45 | 0.092184 | 3.987230 | -0.597327 | 0.2302835E+00 | 0.8401161E+00 | 0.2832799E+01 | 0.7096514E+01 | 0.2409552E-01 | 0.3884317E+00 | -0.5668343E+00 | -0.1784027E+00 |
| 46 | -0.083711 | 4.090131 | 0.955722 | 0.2288792E+00 | 0.8345556E+00 | 0.2789223E+01 | 0.7071340E+01 | 0.2533410E-01 | 0.3849854E+00 | -0.5613319E+00 | -0.1763465E+00 |
| 48 | 0.725630 | -3.027358 | 0.602802 | 0.1323003E+00 | 0.5419729E+00 | 0.9556954E+00 | 0.4367539E+01 | 0.2570290E-01 | 0.1889575E+00 | -0.2424217E+00 | -0.5346425E-01 |
| 49 | 2.527308 | -3.218730 | -1.162020 | 0.3018829E+00 | -0.1461005E+01 | 0.4966129E+01 | -0.6407555E+01 | 0.5304576E-02 | 0.1465605E+00 | -0.6583722E+00 | -0.5118117E+00 |
| 50 | 2.157511 | -2.113977 | 0.702379 | 0.1496207E+00 | 0.6378674E+00 | 0.1291946E+01 | 0.4555496E+01 | 0.1225582E-01 | 0.2273863E+00 | -0.2953058E+00 | -0.6791949E-01 |
| 51 | 0.746172 | 3.012200 | 0.327657 | 0.1370773E+00 | 0.5813669E+00 | 0.1068927E+01 | 0.4319553E+01 | 0.1359721E-01 | 0.2015297E+00 | -0.2577177E+00 | -0.5618798E-01 |
| 52 | -2.471215 | 2.999336 | -0.031103 | 0.1575968E+00 | 0.5867980E+00 | 0.1281133E+01 | 0.5399705E+01 | 0.8898970E-01 | 0.2298220E+00 | -0.3129445E+00 | -0.8312250E-01 |
| 53 | -1.193456 | 3.666427 | 0.058294 | 0.1182015E+00 | 0.4486889E+00 | 0.6837733E+00 | 0.4372259E+01 | 0.6517658E-01 | 0.1565225E+00 | -0.2008728E+00 | -0.4435027E-01 |
| 54 | 3.402943 | 0.534562 | -0.482164 | 0.1200921E+00 | 0.4555925E+00 | 0.7077209E+00 | 0.4421410E+01 | 0.6899680E-01 | 0.1598638E+00 | -0.2058295E+00 | -0.4596567E-01 |
| 55 | -3.336304 | 2.043968 | -0.829485 | 0.2289758E+00 | 0.8380442E+00 | 0.2798368E+01 | 0.7046858E+01 | 0.2654713E-01 | 0.3857398E+00 | -0.5619685E+00 | -0.1762287E+00 |
| 56 | -3.498029 | 2.194169 | 0.723095 | 0.2281184E+00 | 0.8341095E+00 | 0.2772560E+01 | 0.7035970E+01 | 0.2587113E-01 | 0.3835503E+00 | -0.5585732E+00 | -0.1750229E+00 |
| 57 | -0.206294 | -4.267683 | 0.793383 | 0.2384161E+00 | 0.8448369E+00 | 0.2980437E+01 | 0.7477094E+01 | 0.1089853E-01 | 0.4040114E+00 | -0.5968135E+00 | -0.1928021E+00 |
| 58 | 0.426228 | -3.816598 | -0.541199 | 0.2150830E+00 | 0.8122746E+00 | 0.2521959E+01 | 0.6550187E+01 | 0.1418000E-01 | 0.3570687E+00 | -0.5110688E+00 | -0.1540001E+00 |
| 59 | -0.991694 | -3.457325 | -0.280051 | 0.1562765E+00 | 0.5685167E+00 | 0.1232973E+01 | 0.5495737E+01 | 0.7936994E-01 | 0.2249369E+00 | -0.3077446E+00 | -0.8280770E-01 |
| 60 | 2.441212 | 0.699805 | 0.332821 | 0.1135523E+00 | 0.4183260E+00 | 0.5988628E+00 | 0.4386228E+01 | 0.8600394E-01 | 0.1461741E+00 | -0.1877666E+00 | -0.4159255E-01 |
| 61 | 2.729285 | 1.635166 | -1.207250 | 0.2329195E+00 | 0.8509729E+00 | 0.2912639E+01 | 0.7140148E+01 | 0.2588108E-01 | 0.3949985E+00 | -0.5772538E+00 | -0.1822553E+00 |
| 62 | 3.664689 | 1.939126 | -0.009397 | 0.2324311E+00 | 0.8385986E+00 | 0.2863716E+01 | 0.7220203E+01 | 0.2139337E-01 | 0.3920520E+00 | -0.5744543E+00 | -0.1824023E+00 |
| 63 | -3.123838 | -1.840655 | -0.835877 | 0.1414984E+00 | 0.5160302E+00 | 0.1003765E+01 | 0.5130863E+01 | 0.1384709E+00 | 0.1963251E+00 | -0.2636425E+00 | -0.6731750E-01 |
| 64 | -3.328032 | -2.165725 | 0.705520 | 0.2419260E+00 | 0.8490444E+00 | 0.3056052E+01 | 0.7623484E+01 | 0.1547941E-02 | 0.4112023E+00 | -0.6101435E+00 | -0.1989412E+00 |
| 65 | 2.467103 | -0.705145 | 0.674878 | 0.1631456E+00 | 0.5838740E+00 | 0.1333605E+01 | 0.5748919E+01 | 0.7558691E-01 | 0.2371725E+00 | -0.3283765E+00 | -0.9120402E-01 |
| 66 | -3.261279 | -2.425156 | -2.060566 | 0.3363602E+00 | -0.1725165E+01 | 0.6377045E+01 | -0.6498156E+01 | 0.7361403E-02 | 0.1795722E+00 | -0.7904357E+00 | -0.6108635E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 33 | -1.359195 | -2.672995 | 0.145198 | 0.4770480E-01 | 0.1780624E+00 | 0.4199856E-01 | 0.2428348E+01 | -0.3043623E+01 | 0.4769364E-01 | -0.5087168E-01 | -0.3178032E-02 |
| 37 | 2.936212 | 0.057932 | 0.064327 | 0.4722856E-01 | 0.1713649E+00 | 0.3435653E-01 | 0.2481412E+01 | -0.2173097E+01 | 0.4627862E-01 | -0.4971600E-01 | -0.3437384E-02 |
| 42 | -1.461223 | 2.812679 | 0.092166 | 0.4768092E-01 | 0.1717168E+00 | 0.3792012E-01 | 0.2515986E+01 | -0.2685097E+01 | 0.4662100E-01 | -0.5031281E-01 | -0.3691809E-02 |
| 47 | 1.778498 | -3.107475 | -0.378930 | 0.1484161E-01 | 0.6975562E-01 | 0.3693543E-02 | 0.8854603E+00 | -0.1392605E+01 | 0.1419951E-01 | -0.1096012E-01 | 0.3239392E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 36 | 1 | 10 | 1.744345 | 1.744349 | 20 |
| 2 | 46 | 2 | 5 | 1.762623 | 1.762634 | 23 |
| 3 | 51 | 2 | 13 | 1.944875 | 1.945221 | 23 |
| 4 | 45 | 2 | 14 | 1.760277 | 1.760291 | 21 |
| 5 | 53 | 2 | 21 | 2.025055 | 2.025332 | 25 |
| 6 | 44 | 2 | 27 | 1.989647 | 1.989839 | 23 |
| 7 | 38 | 3 | 6 | 1.826119 | 1.826385 | 23 |
| 8 | 41 | 3 | 12 | 2.069476 | 2.069613 | 24 |
| 9 | 57 | 4 | 7 | 1.746905 | 1.746936 | 21 |
| 10 | 59 | 4 | 15 | 1.918281 | 1.918543 | 23 |
| 11 | 48 | 4 | 16 | 1.965199 | 1.965543 | 23 |
| 12 | 58 | 4 | 22 | 1.786242 | 1.786333 | 22 |
| 13 | 32 | 4 | 25 | 2.060644 | 2.060802 | 25 |
| 14 | 30 | 6 | 15 | 2.046801 | 2.046942 | 24 |
| 15 | 64 | 6 | 18 | 1.741555 | 1.741560 | 20 |
| 16 | 63 | 6 | 23 | 1.956744 | 1.957879 | 23 |
| 17 | 31 | 6 | 25 | 1.884723 | 1.885035 | 23 |
| 18 | 35 | 8 | 13 | 1.922333 | 1.922649 | 23 |
| 19 | 54 | 8 | 17 | 2.018693 | 2.019025 | 25 |
| 20 | 62 | 8 | 19 | 1.756717 | 1.756740 | 23 |
| 21 | 61 | 8 | 20 | 1.755735 | 1.755746 | 20 |
| 22 | 60 | 8 | 26 | 2.045668 | 2.045769 | 24 |
| 23 | 39 | 9 | 10 | 1.934765 | 1.935565 | 23 |
| 24 | 49 | 9 | 28 | 1.012678 | 1.012741 | 16 |
| 25 | 50 | 10 | 16 | 1.913420 | 1.913931 | 23 |
| 26 | 40 | 10 | 17 | 1.922020 | 1.922192 | 23 |
| 27 | 65 | 10 | 26 | 1.903896 | 1.904025 | 23 |
| 28 | 56 | 11 | 12 | 1.764019 | 1.764031 | 22 |
| 29 | 52 | 12 | 21 | 1.911573 | 1.911752 | 23 |
| 30 | 55 | 12 | 24 | 1.762383 | 1.762394 | 23 |
| 31 | 43 | 12 | 27 | 1.972498 | 1.972582 | 25 |
| 32 | 34 | 22 | 28 | 1.641819 | 1.644727 | 22 |
| 33 | 66 | 23 | 29 | 0.978879 | 0.978976 | 20 |
Timing
| Factor | |
|---|---|
| Cpu | 9984.95 |
| System | 275.98 |
| Elapsed | 11195.65 |
Report data
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