GENERAL INFO
| Title: | /PMoW P01Mo02W04O22-1H-iso-13 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115060 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HMo2O22PW4 |
| 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 | 0.34 |
| System | 0.02 |
| Elapsed | 0.40 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.60 |
| System | 0.02 |
| Elapsed | 0.66 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.74 |
| System | 0.04 |
| Elapsed | 0.81 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.47 |
| System | 0.01 |
| Elapsed | 0.51 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.34 |
| System | 0.04 |
| Elapsed | 1.42 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -207.2705 | eV |
| Kinetic Energy | 224.9676 | eV |
| Coulomb (Steric+OrbInt) Energy | -55.0411 | eV |
| XC Energy | -207.5141 | eV |
| Solvation | -6.0709 | eV |
| Total Bonding Energy | -250.9290 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000039959 |
| Orthogonalized Fragments: | 0.00028870706374 |
| SCF: | 0.00020766497066 |
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 |
|---|---|---|---|
| -3.52618965 | 4.74320860 | 0.99064782 | 5.99278102 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 3.12934480 | -25.44627128 | -33.11774082 | 21.62344667 | 33.13123518 | -24.75279147 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.337534 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.399 | 39.135 | 134.327 | 220.861 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 73.769 | 75.546 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 110.900 | 116.862 | |
| G (kJ.mol-1 // kcal.mol-1) | -24167.9 // -5776.3 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | -0.073123 | -2.451806 | 2.557628 |
| W | 0.090179 | 2.261231 | -2.520368 |
| W | -1.456947 | -2.436703 | -0.959719 |
| W | 2.299222 | 0.056329 | 2.712727 |
| O | 1.641057 | -1.755845 | 3.034317 |
| O | 0.372743 | 0.972544 | -3.644998 |
| O | -3.659367 | 0.803822 | -3.444190 |
| O | 3.570695 | 0.571217 | -1.236361 |
| O | -2.728015 | -1.397667 | -2.005611 |
| O | -0.045869 | -2.484682 | -1.961040 |
| O | 0.359383 | -0.232430 | 1.589226 |
| O | -1.479558 | -0.305080 | -0.175726 |
| O | 0.597239 | 1.122809 | -0.584826 |
| O | -1.089864 | 1.781432 | 1.273050 |
| O | -2.236242 | -3.976419 | -1.182560 |
| O | -4.210055 | 0.863991 | -0.746104 |
| O | 2.493118 | 1.398141 | 1.354097 |
| O | 1.808315 | 2.838405 | -1.867647 |
| O | -0.281766 | 3.651270 | -3.498169 |
| O | -1.665940 | 1.934440 | -1.769399 |
| O | -1.299447 | -1.732298 | 3.555372 |
| O | 1.806253 | 0.955742 | 4.109841 |
| O | -0.760333 | -2.717480 | 0.813588 |
| O | 4.063365 | 3.093492 | -0.244474 |
| O | 0.076001 | -4.083115 | 3.141530 |
| O | 3.978759 | -0.319017 | 2.967699 |
| Mo | 2.812972 | 1.918994 | -0.471300 |
| Mo | -2.963649 | 0.506625 | -1.887405 |
| P | -0.381645 | 0.572437 | 0.496905 |
| H | -1.528683 | 2.402320 | 0.650014 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 30 |
| 3,-1 | 35 |
| 3,+1 | 6 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -0.073123 | -2.451806 | 2.557628 | 0.4361416E+07 |
| 2 | 0.090179 | 2.261231 | -2.520368 | 0.4361416E+07 |
| 3 | -1.456947 | -2.436703 | -0.959719 | 0.4361416E+07 |
| 4 | 2.299222 | 0.056329 | 2.712727 | 0.4361416E+07 |
| 5 | 1.641057 | -1.755845 | 3.034317 | 0.3188992E+03 |
| 6 | 0.372743 | 0.972544 | -3.644998 | 0.3193771E+03 |
| 7 | -3.659367 | 0.803822 | -3.444190 | 0.3194768E+03 |
| 8 | 3.570695 | 0.571217 | -1.236361 | 0.3194986E+03 |
| 9 | -2.728015 | -1.397667 | -2.005611 | 0.3189725E+03 |
| 10 | -0.045869 | -2.484682 | -1.961040 | 0.3193798E+03 |
| 11 | 0.359383 | -0.232430 | 1.589226 | 0.3187309E+03 |
| 12 | -1.479558 | -0.305080 | -0.175726 | 0.3187690E+03 |
| 13 | 0.597239 | 1.122809 | -0.584826 | 0.3187714E+03 |
| 14 | -1.089864 | 1.781432 | 1.273050 | 0.3186883E+03 |
| 15 | -2.236242 | -3.976419 | -1.182560 | 0.3193397E+03 |
| 16 | -4.210055 | 0.863991 | -0.746104 | 0.3194924E+03 |
| 17 | 2.493118 | 1.398141 | 1.354097 | 0.3188336E+03 |
| 18 | 1.808315 | 2.838405 | -1.867647 | 0.3189826E+03 |
| 19 | -0.281766 | 3.651270 | -3.498169 | 0.3193375E+03 |
| 20 | -1.665940 | 1.934440 | -1.769399 | 0.3188798E+03 |
| 21 | -1.299447 | -1.732298 | 3.555372 | 0.3193451E+03 |
| 22 | 1.806253 | 0.955742 | 4.109841 | 0.3193667E+03 |
| 23 | -0.760333 | -2.717480 | 0.813588 | 0.3187376E+03 |
| 24 | 4.063365 | 3.093492 | -0.244474 | 0.3194759E+03 |
| 25 | 0.076001 | -4.083115 | 3.141530 | 0.3193285E+03 |
| 26 | 3.978759 | -0.319017 | 2.967699 | 0.3193352E+03 |
| 27 | 2.812972 | 1.918994 | -0.471300 | 0.1240649E+06 |
| 28 | -2.963649 | 0.506625 | -1.887405 | 0.1240649E+06 |
| 29 | -0.381645 | 0.572437 | 0.496905 | 0.2439554E+04 |
| 30 | -1.528683 | 2.402320 | 0.650014 | 0.4512904E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 31 | -2.820697 | -0.496164 | -1.935924 | 0.1414346E+00 | 0.5372140E+00 | 0.1019182E+01 | 0.4924839E+01 | 0.5327330E-01 | 0.1997728E+00 | -0.2652422E+00 | -0.6546935E-01 |
| 32 | -2.265965 | 1.247145 | -1.831121 | 0.1344225E+00 | 0.5430003E+00 | 0.9574574E+00 | 0.4476444E+01 | 0.1698912E-01 | 0.1917796E+00 | -0.2478092E+00 | -0.5602957E-01 |
| 35 | -0.673928 | 1.068098 | 0.787281 | 0.1867488E+00 | 0.5189309E+00 | 0.1584782E+01 | 0.8102145E+01 | 0.8519102E-01 | 0.2616740E+00 | -0.3936154E+00 | -0.1319413E+00 |
| 36 | -0.841864 | 2.074806 | -2.123666 | 0.1413673E+00 | 0.5728686E+00 | 0.1087228E+01 | 0.4614660E+01 | 0.7516187E-02 | 0.2056278E+00 | -0.2680385E+00 | -0.6241070E-01 |
| 37 | -1.429711 | 2.261459 | 0.783656 | 0.3299191E+00 | -0.1772958E+01 | 0.6328152E+01 | -0.6122476E+01 | 0.1041541E-01 | 0.1567942E+00 | -0.7568279E+00 | -0.6000337E+00 |
| 38 | 0.325720 | 1.668497 | -1.504061 | 0.5777267E-01 | 0.2362934E+00 | 0.1455081E+00 | 0.2517864E+01 | 0.1449051E-01 | 0.6417202E-01 | -0.6927068E-01 | -0.5098661E-02 |
| 39 | -0.110855 | 3.014074 | -3.048940 | 0.2423477E+00 | 0.8997825E+00 | 0.3199436E+01 | 0.7214517E+01 | 0.2324076E-01 | 0.4204428E+00 | -0.6159399E+00 | -0.1954971E+00 |
| 40 | 0.834275 | -2.063360 | 2.803087 | 0.1541387E+00 | 0.5983574E+00 | 0.1266549E+01 | 0.5103152E+01 | 0.4087184E-01 | 0.2269558E+00 | -0.3043222E+00 | -0.7736642E-01 |
| 41 | 2.033805 | 0.544269 | 3.471932 | 0.2470506E+00 | 0.8704270E+00 | 0.3210650E+01 | 0.7700590E+01 | 0.1006277E-01 | 0.4243546E+00 | -0.6311024E+00 | -0.2067478E+00 |
| 43 | 1.662749 | 1.505800 | -0.501669 | 0.4765899E-01 | 0.1997540E+00 | 0.9788680E-01 | 0.2161187E+01 | 0.3403532E-01 | 0.5128008E-01 | -0.5262166E-01 | -0.1341576E-02 |
| 44 | 3.481244 | 2.548316 | -0.350007 | 0.2315043E+00 | 0.8456082E+00 | 0.2863929E+01 | 0.7112828E+01 | 0.2300990E-01 | 0.3915458E+00 | -0.5716895E+00 | -0.1801437E+00 |
| 45 | -0.438452 | -2.582708 | 1.625172 | 0.1543252E+00 | 0.6620864E+00 | 0.1394423E+01 | 0.4621254E+01 | 0.3900666E-02 | 0.2378340E+00 | -0.3101464E+00 | -0.7231237E-01 |
| 46 | -0.691702 | -2.464975 | -1.504143 | 0.2485073E+00 | 0.8766179E+00 | 0.3258063E+01 | 0.7721496E+01 | 0.9414494E-02 | 0.4281364E+00 | -0.6371183E+00 | -0.2089819E+00 |
| 48 | -0.738227 | -2.062801 | 3.099767 | 0.2446516E+00 | 0.8704371E+00 | 0.3172488E+01 | 0.7576275E+01 | 0.4925377E-02 | 0.4198508E+00 | -0.6220923E+00 | -0.2022415E+00 |
| 49 | 0.137528 | -1.302542 | 2.039757 | 0.3908785E-01 | 0.1588468E+00 | 0.5768740E-01 | 0.1953010E+01 | 0.9345250E-01 | 0.3940068E-01 | -0.3908967E-01 | 0.3110092E-03 |
| 50 | 0.013142 | 0.799877 | 0.059489 | 0.2011006E+00 | 0.7075187E+00 | 0.2232193E+01 | 0.6723018E+01 | 0.4280127E-01 | 0.3161140E+00 | -0.4553483E+00 | -0.1392343E+00 |
| 51 | 0.243860 | 1.563565 | -3.132342 | 0.2467023E+00 | 0.8763405E+00 | 0.3229100E+01 | 0.7630663E+01 | 0.6389537E-02 | 0.4246842E+00 | -0.6302832E+00 | -0.2055991E+00 |
| 53 | 3.208389 | -0.148152 | 2.850065 | 0.2424100E+00 | 0.8982629E+00 | 0.3201573E+01 | 0.7229819E+01 | 0.2495225E-01 | 0.4203054E+00 | -0.6160451E+00 | -0.1957397E+00 |
| 54 | 2.398245 | 0.758542 | 1.976154 | 0.1460100E+00 | 0.6102426E+00 | 0.1204361E+01 | 0.4571740E+01 | 0.1182522E-02 | 0.2179517E+00 | -0.2833428E+00 | -0.6539107E-01 |
| 56 | -1.880077 | -3.269751 | -1.080185 | 0.2422507E+00 | 0.8981162E+00 | 0.3195543E+01 | 0.7223078E+01 | 0.2608129E-01 | 0.4199845E+00 | -0.6154400E+00 | -0.1954555E+00 |
| 57 | -2.129377 | -1.865944 | -1.498572 | 0.1407551E+00 | 0.5480019E+00 | 0.1043669E+01 | 0.4789293E+01 | 0.4737738E-01 | 0.2006896E+00 | -0.2643786E+00 | -0.6368907E-01 |
| 58 | -1.439199 | -1.326532 | -0.544279 | 0.6151968E-01 | 0.2542480E+00 | 0.1710577E+00 | 0.2598438E+01 | 0.1594918E-01 | 0.6990166E-01 | -0.7624131E-01 | -0.6339652E-02 |
| 59 | 1.291091 | -0.069931 | 2.111183 | 0.6277565E-01 | 0.2628720E+00 | 0.1821184E+00 | 0.2599287E+01 | 0.2039317E-01 | 0.7228198E-01 | -0.7884597E-01 | -0.6563985E-02 |
| 60 | -3.335706 | 0.665409 | -2.720369 | 0.2312036E+00 | 0.8469675E+00 | 0.2858653E+01 | 0.7086046E+01 | 0.1957468E-01 | 0.3912300E+00 | -0.5707181E+00 | -0.1794881E+00 |
| 61 | -0.076820 | 0.249678 | 0.940450 | 0.2066492E+00 | 0.7581060E+00 | 0.2507219E+01 | 0.6565576E+01 | 0.3003144E-01 | 0.3337428E+00 | -0.4779590E+00 | -0.1442163E+00 |
| 62 | 1.929558 | -0.899721 | 2.870318 | 0.1376994E+00 | 0.5376513E+00 | 0.9974467E+00 | 0.4706150E+01 | 0.4194964E-01 | 0.1950364E+00 | -0.2556599E+00 | -0.6062354E-01 |
| 63 | 3.220597 | 1.197236 | -0.881657 | 0.2352254E+00 | 0.8264475E+00 | 0.2896264E+01 | 0.7473743E+01 | 0.4326966E-02 | 0.3951019E+00 | -0.5835920E+00 | -0.1884901E+00 |
| 64 | -3.633240 | 0.698058 | -1.276661 | 0.2341539E+00 | 0.8115634E+00 | 0.2824871E+01 | 0.7553119E+01 | 0.2953072E-02 | 0.3906704E+00 | -0.5784499E+00 | -0.1877795E+00 |
| 65 | -1.089536 | -2.572388 | -0.012560 | 0.1419040E+00 | 0.6111717E+00 | 0.1174664E+01 | 0.4352856E+01 | 0.6028058E-02 | 0.2127096E+00 | -0.2726262E+00 | -0.5991663E-01 |
| 66 | -2.177856 | 0.109949 | -1.006975 | 0.4331416E-01 | 0.1785714E+00 | 0.7611032E-01 | 0.2061505E+01 | 0.5243567E-01 | 0.4510048E-01 | -0.4555811E-01 | -0.4576243E-03 |
| 67 | 0.006915 | -3.334506 | 2.874792 | 0.2427704E+00 | 0.8874862E+00 | 0.3169502E+01 | 0.7335748E+01 | 0.1785340E-01 | 0.4191800E+00 | -0.6164885E+00 | -0.1973085E+00 |
| 68 | 1.003154 | 2.553118 | -2.157946 | 0.1493763E+00 | 0.5682640E+00 | 0.1162155E+01 | 0.5099558E+01 | 0.4637397E-01 | 0.2154563E+00 | -0.2888466E+00 | -0.7339030E-01 |
| 69 | 2.640143 | 1.632484 | 0.487489 | 0.1352542E+00 | 0.5656717E+00 | 0.1009240E+01 | 0.4341435E+01 | 0.3679313E-02 | 0.1966047E+00 | -0.2517915E+00 | -0.5518680E-01 |
| 70 | -0.823284 | 0.214275 | 0.222716 | 0.2016717E+00 | 0.7096525E+00 | 0.2255077E+01 | 0.6734557E+01 | 0.2315138E-01 | 0.3174086E+00 | -0.4574040E+00 | -0.1399954E+00 |
| 71 | 2.265328 | 2.388797 | -1.202944 | 0.1323641E+00 | 0.5018321E+00 | 0.8817724E+00 | 0.4720688E+01 | 0.4380345E-01 | 0.1823467E+00 | -0.2392354E+00 | -0.5688869E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 33 | -1.024186 | 1.101216 | -0.800453 | 0.1521764E-01 | 0.6357878E-01 | 0.3909701E-02 | 0.1012854E+01 | -0.1762080E+01 | 0.1327963E-01 | -0.1066456E-01 | 0.2615065E-02 |
| 34 | 1.218555 | 0.884312 | 0.839069 | 0.1280532E-01 | 0.5833168E-01 | 0.2825276E-02 | 0.8279923E+00 | -0.1492655E+01 | 0.1173437E-01 | -0.8885823E-02 | 0.2848549E-02 |
| 42 | 1.411158 | 1.908784 | -1.048218 | 0.3170428E-01 | 0.1340368E+00 | 0.2285563E-01 | 0.1632747E+01 | -0.2932146E+01 | 0.3145814E-01 | -0.2940708E-01 | 0.2051057E-02 |
| 47 | -0.572297 | -1.205147 | 0.777162 | 0.1088127E-01 | 0.5024556E-01 | 0.1900448E-02 | 0.7327930E+00 | -0.1383449E+01 | 0.9908409E-02 | -0.7255429E-02 | 0.2652980E-02 |
| 52 | -2.173607 | -0.550390 | -1.165083 | 0.3094985E-01 | 0.1292235E+00 | 0.2069559E-01 | 0.1626932E+01 | -0.2685318E+01 | 0.3029715E-01 | -0.2828843E-01 | 0.2008716E-02 |
| 55 | 0.705291 | -1.193953 | 2.271105 | 0.3061357E-01 | 0.1263773E+00 | 0.1995479E-01 | 0.1633556E+01 | -0.2743316E+01 | 0.2966473E-01 | -0.2773514E-01 | 0.1929592E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 40 | 1 | 2 | 1.910499 | 1.911099 | 23 |
| 2 | 49 | 1 | 13 | 2.459775 | 2.460694 | 29 |
| 3 | 48 | 1 | 24 | 1.736967 | 1.737032 | 21 |
| 4 | 45 | 1 | 26 | 1.893281 | 1.893470 | 23 |
| 5 | 67 | 1 | 28 | 1.739065 | 1.739095 | 21 |
| 6 | 62 | 2 | 11 | 1.954630 | 1.955468 | 23 |
| 7 | 51 | 3 | 4 | 1.733595 | 1.733682 | 21 |
| 8 | 38 | 3 | 15 | 2.302050 | 2.303447 | 27 |
| 9 | 68 | 3 | 21 | 1.926439 | 1.927093 | 23 |
| 10 | 39 | 3 | 22 | 1.739726 | 1.739737 | 26 |
| 11 | 36 | 3 | 23 | 1.937705 | 1.937983 | 23 |
| 12 | 60 | 5 | 9 | 1.730875 | 1.730893 | 21 |
| 13 | 63 | 6 | 7 | 1.725099 | 1.725169 | 21 |
| 14 | 43 | 6 | 15 | 2.357174 | 2.358824 | 27 |
| 15 | 69 | 6 | 20 | 1.925012 | 1.925342 | 23 |
| 16 | 71 | 6 | 21 | 1.950496 | 1.951337 | 23 |
| 17 | 44 | 6 | 27 | 1.730428 | 1.730443 | 21 |
| 18 | 57 | 8 | 10 | 1.946562 | 1.947430 | 23 |
| 19 | 46 | 8 | 12 | 1.730921 | 1.731023 | 23 |
| 20 | 58 | 8 | 14 | 2.271337 | 2.272751 | 27 |
| 21 | 56 | 8 | 18 | 1.740024 | 1.740035 | 21 |
| 22 | 65 | 8 | 26 | 1.925805 | 1.926088 | 23 |
| 23 | 31 | 9 | 10 | 1.922452 | 1.923203 | 23 |
| 24 | 66 | 9 | 14 | 2.406498 | 2.408198 | 27 |
| 25 | 64 | 9 | 19 | 1.727370 | 1.727467 | 23 |
| 26 | 32 | 9 | 23 | 1.933036 | 1.933570 | 23 |
| 27 | 59 | 11 | 13 | 2.260224 | 2.261571 | 27 |
| 28 | 54 | 11 | 20 | 1.919356 | 1.919807 | 23 |
| 29 | 41 | 11 | 25 | 1.733173 | 1.733274 | 24 |
| 30 | 53 | 11 | 29 | 1.739753 | 1.739759 | 20 |
| 31 | 61 | 13 | 17 | 1.545994 | 1.546075 | 21 |
| 32 | 70 | 14 | 17 | 1.558167 | 1.558251 | 21 |
| 33 | 50 | 15 | 17 | 1.559252 | 1.559337 | 22 |
| 34 | 35 | 16 | 17 | 1.601763 | 1.602801 | 21 |
| 35 | 37 | 16 | 30 | 0.982974 | 0.983375 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 12572.43 |
| System | 358.58 |
| Elapsed | 13317.87 |
Report data
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