GENERAL INFO
| Title: | /PMoW P00Mo03W03O21-2H-iso-360 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115182 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2Mo3O21W3 |
| 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 | 0.40 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.74 |
| System | 0.03 |
| Elapsed | 0.81 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.33 |
| System | 0.04 |
| Elapsed | 1.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.46 |
| System | 0.01 |
| Elapsed | 0.51 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -175.4119 | eV |
| Kinetic Energy | 226.4081 | eV |
| Coulomb (Steric+OrbInt) Energy | -74.4834 | eV |
| XC Energy | -201.5516 | eV |
| Solvation | -21.7196 | eV |
| Total Bonding Energy | -246.7584 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000040751 |
| Orthogonalized Fragments: | 0.00021901049693 |
| SCF: | 0.00016679317855 |
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 |
|---|---|---|---|
| -3.70876075 | -7.51417954 | -1.44442026 | 8.50318472 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -57.57512390 | 0.28036194 | 5.89686979 | -53.37652373 | 16.87076847 | 110.95164762 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.360794 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.084 | 39.025 | 136.100 | 222.208 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 74.263 | 76.040 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 111.148 | 117.109 | |
| G (kJ.mol-1 // kcal.mol-1) | -23765.1 // -5680 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | 4.245859 | -2.129122 | 1.164884 |
| O | -2.964864 | -0.058602 | 0.301693 |
| O | -0.134478 | 4.635292 | 1.239687 |
| O | -0.137336 | -5.008977 | 1.138497 |
| O | 2.687817 | -2.160562 | -1.504641 |
| O | -4.132658 | 2.390354 | 0.854791 |
| O | 1.592918 | 2.519747 | 0.599025 |
| O | 0.495968 | 3.993112 | -1.513425 |
| O | -1.979383 | -3.557697 | -0.494723 |
| O | 1.481872 | -2.679669 | 0.804684 |
| O | 3.763615 | -0.005994 | -0.748623 |
| O | -3.720828 | -2.392219 | 1.709379 |
| O | 4.435428 | 2.098643 | 1.237284 |
| O | 3.538368 | 2.642538 | -1.346350 |
| O | -2.054024 | 3.701535 | -0.551050 |
| O | 0.626936 | -3.932824 | -1.417207 |
| O | -3.931287 | -2.096676 | -1.211105 |
| O | -3.497959 | 1.630788 | -1.852014 |
| O | -0.969163 | -1.896789 | 0.953466 |
| O | 2.240012 | 0.019675 | 1.191657 |
| O | -0.961577 | 1.635161 | 0.265117 |
| Mo | -0.059881 | 3.370020 | 0.027492 |
| Mo | 2.860134 | -1.480808 | 0.335900 |
| Mo | -2.835704 | 2.019024 | -0.272301 |
| W | -0.175009 | -3.577823 | 0.131019 |
| W | -2.772891 | -1.851744 | 0.348685 |
| W | 3.215121 | 1.640850 | 0.063894 |
| H | 2.009857 | -2.897949 | -1.535587 |
| H | -3.687661 | -2.920283 | -1.680827 |
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 | 4.245859 | -2.129122 | 1.164884 | 0.3194096E+03 |
| 2 | -2.964864 | -0.058602 | 0.301693 | 0.3189933E+03 |
| 3 | -0.134478 | 4.635292 | 1.239687 | 0.3193709E+03 |
| 4 | -0.137336 | -5.008977 | 1.138497 | 0.3192794E+03 |
| 5 | 2.687817 | -2.160562 | -1.504641 | 0.3188361E+03 |
| 6 | -4.132658 | 2.390354 | 0.854791 | 0.3193531E+03 |
| 7 | 1.592918 | 2.519747 | 0.599025 | 0.3188795E+03 |
| 8 | 0.495968 | 3.993112 | -1.513425 | 0.3193892E+03 |
| 9 | -1.979383 | -3.557697 | -0.494723 | 0.3190010E+03 |
| 10 | 1.481872 | -2.679669 | 0.804684 | 0.3189781E+03 |
| 11 | 3.763615 | -0.005994 | -0.748623 | 0.3190468E+03 |
| 12 | -3.720828 | -2.392219 | 1.709379 | 0.3192907E+03 |
| 13 | 4.435428 | 2.098643 | 1.237284 | 0.3192571E+03 |
| 14 | 3.538368 | 2.642538 | -1.346350 | 0.3192594E+03 |
| 15 | -2.054024 | 3.701535 | -0.551050 | 0.3191107E+03 |
| 16 | 0.626936 | -3.932824 | -1.417207 | 0.3192208E+03 |
| 17 | -3.931287 | -2.096676 | -1.211105 | 0.3187511E+03 |
| 18 | -3.497959 | 1.630788 | -1.852014 | 0.3193633E+03 |
| 19 | -0.969163 | -1.896789 | 0.953466 | 0.3190465E+03 |
| 20 | 2.240012 | 0.019675 | 1.191657 | 0.3192010E+03 |
| 21 | -0.961577 | 1.635161 | 0.265117 | 0.3191416E+03 |
| 22 | -0.059881 | 3.370020 | 0.027492 | 0.1240647E+06 |
| 23 | 2.860134 | -1.480808 | 0.335900 | 0.1240650E+06 |
| 24 | -2.835704 | 2.019024 | -0.272301 | 0.1240648E+06 |
| 25 | -0.175009 | -3.577823 | 0.131019 | 0.4361416E+07 |
| 26 | -2.772891 | -1.851744 | 0.348685 | 0.4361416E+07 |
| 27 | 3.215121 | 1.640850 | 0.063894 | 0.4361416E+07 |
| 28 | 2.009857 | -2.897949 | -1.535587 | 0.4438787E+00 |
| 29 | -3.687661 | -2.920283 | -1.680827 | 0.4674061E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 30 | -3.188415 | 1.809406 | -1.117187 | 0.2175197E+00 | 0.7774830E+00 | 0.2456889E+01 | 0.6973004E+01 | 0.2691711E-01 | 0.3554719E+00 | -0.5165730E+00 | -0.1611011E+00 |
| 31 | -2.897363 | 0.934642 | 0.022020 | 0.7535043E-01 | 0.3212801E+00 | 0.2893936E+00 | 0.2883183E+01 | 0.3080960E-01 | 0.9214292E-01 | -0.1039658E+00 | -0.1182288E-01 |
| 32 | -3.528190 | 2.215775 | 0.332156 | 0.2166889E+00 | 0.7744921E+00 | 0.2436803E+01 | 0.6955430E+01 | 0.2560781E-01 | 0.3535372E+00 | -0.5134515E+00 | -0.1599142E+00 |
| 33 | -2.349917 | -2.744177 | -0.099523 | 0.1093491E+00 | 0.4055034E+00 | 0.5564059E+00 | 0.4249233E+01 | 0.6869189E-01 | 0.1393788E+00 | -0.1773818E+00 | -0.3800298E-01 |
| 35 | -1.103065 | 3.529006 | -0.270855 | 0.9276928E-01 | 0.3493836E+00 | 0.3895939E+00 | 0.3749595E+01 | 0.4743786E-01 | 0.1128159E+00 | -0.1382859E+00 | -0.2546999E-01 |
| 36 | 0.259782 | -3.764583 | -0.704251 | 0.2193066E+00 | 0.8136314E+00 | 0.2591156E+01 | 0.6754685E+01 | 0.1670346E-01 | 0.3645979E+00 | -0.5257879E+00 | -0.1611900E+00 |
| 37 | -0.154720 | -4.352962 | 0.676316 | 0.2361594E+00 | 0.8442643E+00 | 0.2939604E+01 | 0.7364505E+01 | 0.1732548E-01 | 0.3997769E+00 | -0.5884878E+00 | -0.1887108E+00 |
| 39 | 0.698557 | -3.091438 | 0.478550 | 0.1208958E+00 | 0.4948151E+00 | 0.7869885E+00 | 0.4116442E+01 | 0.2876041E-01 | 0.1673391E+00 | -0.2109744E+00 | -0.4363532E-01 |
| 40 | 0.813282 | 2.915993 | 0.314774 | 0.1284872E+00 | 0.5560513E+00 | 0.9334313E+00 | 0.4054447E+01 | 0.1534850E-01 | 0.1866119E+00 | -0.2342110E+00 | -0.4759908E-01 |
| 41 | 2.700297 | 0.790598 | 0.647610 | 0.7586815E-01 | 0.2965180E+00 | 0.2542468E+00 | 0.3159812E+01 | 0.3009584E-01 | 0.8845889E-01 | -0.1027883E+00 | -0.1432938E-01 |
| 43 | 2.345018 | 2.104519 | 0.336640 | 0.1470585E+00 | 0.6019602E+00 | 0.1196760E+01 | 0.4690246E+01 | 0.2161814E-01 | 0.2179659E+00 | -0.2854418E+00 | -0.6747588E-01 |
| 45 | -1.809039 | -1.888787 | 0.662099 | 0.1624996E+00 | 0.5839395E+00 | 0.1329354E+01 | 0.5710389E+01 | 0.7295891E-01 | 0.2362617E+00 | -0.3265384E+00 | -0.9027677E-01 |
| 46 | 0.234765 | 3.702395 | -0.798373 | 0.2196139E+00 | 0.7891472E+00 | 0.2525347E+01 | 0.6980528E+01 | 0.3149504E-01 | 0.3610522E+00 | -0.5248176E+00 | -0.1637654E+00 |
| 47 | -0.102035 | 4.046367 | 0.676022 | 0.2188858E+00 | 0.7828254E+00 | 0.2495329E+01 | 0.6998058E+01 | 0.2835405E-01 | 0.3587317E+00 | -0.5217569E+00 | -0.1630253E+00 |
| 48 | 2.752728 | -1.848231 | -0.626403 | 0.1310860E+00 | 0.4549396E+00 | 0.7994984E+00 | 0.5123735E+01 | 0.1385062E+00 | 0.1729478E+00 | -0.2321608E+00 | -0.5921294E-01 |
| 49 | 3.325179 | -0.706036 | -0.235359 | 0.1093091E+00 | 0.3953944E+00 | 0.5495928E+00 | 0.4355215E+01 | 0.5725911E-01 | 0.1376502E+00 | -0.1764518E+00 | -0.3880163E-01 |
| 50 | 1.532299 | -3.230294 | -1.476525 | 0.4206469E-01 | 0.1210474E+00 | 0.7283541E-01 | 0.2896369E+01 | 0.2045347E-01 | 0.3478281E-01 | -0.3930378E-01 | -0.4520963E-02 |
| 51 | 2.121490 | -2.112808 | 0.564724 | 0.1501845E+00 | 0.6410468E+00 | 0.1288077E+01 | 0.4561406E+01 | 0.3434338E-01 | 0.2286776E+00 | -0.2970934E+00 | -0.6841587E-01 |
| 52 | 2.535286 | -0.676679 | 0.783518 | 0.1807777E+00 | 0.6387221E+00 | 0.1644062E+01 | 0.6235567E+01 | 0.6591974E-01 | 0.2724035E+00 | -0.3851264E+00 | -0.1127229E+00 |
| 53 | -2.869343 | -0.886331 | 0.312273 | 0.1967914E+00 | 0.8396088E+00 | 0.2302788E+01 | 0.5464450E+01 | 0.3298735E-01 | 0.3311015E+00 | -0.4523008E+00 | -0.1211993E+00 |
| 54 | -1.849854 | 1.818206 | 0.010326 | 0.1252075E+00 | 0.4450567E+00 | 0.7239826E+00 | 0.4851936E+01 | 0.8460940E-01 | 0.1641506E+00 | -0.2170370E+00 | -0.5288638E-01 |
| 55 | 3.876950 | 1.889377 | 0.697945 | 0.2341198E+00 | 0.8307505E+00 | 0.2870285E+01 | 0.7376880E+01 | 0.4633356E-02 | 0.3938062E+00 | -0.5799248E+00 | -0.1861186E+00 |
| 56 | -2.412008 | 2.905084 | -0.415609 | 0.1623557E+00 | 0.5940846E+00 | 0.1335646E+01 | 0.5604596E+01 | 0.9333975E-01 | 0.2377476E+00 | -0.3269741E+00 | -0.8922645E-01 |
| 57 | -1.137244 | -3.555338 | -0.195985 | 0.1593559E+00 | 0.5839304E+00 | 0.1295262E+01 | 0.5527546E+01 | 0.8096909E-01 | 0.2318093E+00 | -0.3176361E+00 | -0.8582673E-01 |
| 58 | 2.164229 | -2.731432 | -1.524709 | 0.3150867E+00 | -0.1545805E+01 | 0.5408672E+01 | -0.6503922E+01 | 0.7271948E-02 | 0.1612739E+00 | -0.7089990E+00 | -0.5477251E+00 |
| 59 | 3.388156 | 2.180223 | -0.699357 | 0.2294034E+00 | 0.8764059E+00 | 0.2917193E+01 | 0.6759394E+01 | 0.1972668E-01 | 0.3928998E+00 | -0.5666982E+00 | -0.1737984E+00 |
| 60 | 3.498454 | 0.756621 | -0.359417 | 0.1567360E+00 | 0.5670478E+00 | 0.1229144E+01 | 0.5537001E+01 | 0.8389289E-01 | 0.2253307E+00 | -0.3088994E+00 | -0.8356870E-01 |
| 61 | -3.741848 | -2.733898 | -1.572715 | 0.3364788E+00 | -0.1721181E+01 | 0.6368677E+01 | -0.6517026E+01 | 0.7645485E-02 | 0.1805108E+00 | -0.7913167E+00 | -0.6108060E+00 |
| 62 | -3.371017 | -2.004055 | -0.484920 | 0.1409172E+00 | 0.5135700E+00 | 0.9942898E+00 | 0.5120200E+01 | 0.1358955E+00 | 0.1951609E+00 | -0.2619293E+00 | -0.6676838E-01 |
| 63 | -3.286608 | -2.144479 | 1.086149 | 0.2402204E+00 | 0.8441023E+00 | 0.3011293E+01 | 0.7578230E+01 | 0.2642465E-02 | 0.4072171E+00 | -0.6034087E+00 | -0.1961915E+00 |
| 64 | -0.544080 | 2.461011 | 0.148715 | 0.1311549E+00 | 0.4589899E+00 | 0.7894477E+00 | 0.5082972E+01 | 0.7184094E-01 | 0.1737080E+00 | -0.2326686E+00 | -0.5896055E-01 |
| 65 | -0.595145 | -2.690200 | 0.561437 | 0.1172747E+00 | 0.4339740E+00 | 0.6510742E+00 | 0.4461593E+01 | 0.8827872E-01 | 0.1530046E+00 | -0.1975158E+00 | -0.4451114E-01 |
| 66 | 3.602841 | -1.827439 | 0.779277 | 0.2268615E+00 | 0.7915821E+00 | 0.2650542E+01 | 0.7346015E+01 | 0.1527346E-01 | 0.3742210E+00 | -0.5505464E+00 | -0.1763254E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 34 | -1.385519 | 2.744087 | -0.129815 | 0.4333094E-01 | 0.1566680E+00 | 0.3022191E-01 | 0.2351237E+01 | -0.2410599E+01 | 0.4145982E-01 | -0.4375264E-01 | -0.2292817E-02 |
| 38 | 1.551109 | -2.919786 | -0.647926 | 0.1448175E-01 | 0.6492545E-01 | 0.3323037E-02 | 0.9132016E+00 | -0.1432501E+01 | 0.1329133E-01 | -0.1035129E-01 | 0.2940037E-02 |
| 42 | 2.999017 | 0.195325 | 0.232399 | 0.4260136E-01 | 0.1565502E+00 | 0.3006345E-01 | 0.2287347E+01 | -0.2431455E+01 | 0.4101190E-01 | -0.4288624E-01 | -0.1874342E-02 |
| 44 | -1.485883 | -2.720706 | 0.227625 | 0.4793639E-01 | 0.1790720E+00 | 0.4299162E-01 | 0.2434227E+01 | -0.3190284E+01 | 0.4800791E-01 | -0.5124782E-01 | -0.3239910E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 66 | 1 | 10 | 1.740045 | 1.740053 | 22 |
| 2 | 47 | 2 | 5 | 1.753823 | 1.753879 | 23 |
| 3 | 40 | 2 | 13 | 1.944572 | 1.944935 | 23 |
| 4 | 46 | 2 | 14 | 1.752608 | 1.752664 | 21 |
| 5 | 35 | 2 | 21 | 2.102669 | 2.103070 | 25 |
| 6 | 64 | 2 | 27 | 1.969584 | 1.969818 | 23 |
| 7 | 53 | 3 | 6 | 1.804001 | 1.804271 | 23 |
| 8 | 31 | 3 | 12 | 2.159325 | 2.159664 | 25 |
| 9 | 37 | 4 | 7 | 1.750609 | 1.750633 | 22 |
| 10 | 57 | 4 | 15 | 1.909902 | 1.910157 | 23 |
| 11 | 39 | 4 | 16 | 2.001440 | 2.001598 | 23 |
| 12 | 36 | 4 | 22 | 1.779367 | 1.779417 | 22 |
| 13 | 65 | 4 | 25 | 2.032972 | 2.033040 | 25 |
| 14 | 33 | 6 | 15 | 2.061860 | 2.062031 | 25 |
| 15 | 63 | 6 | 18 | 1.744186 | 1.744196 | 21 |
| 16 | 62 | 6 | 23 | 1.958269 | 1.959405 | 23 |
| 17 | 45 | 6 | 25 | 1.902951 | 1.903305 | 23 |
| 18 | 43 | 8 | 13 | 1.921033 | 1.921381 | 25 |
| 19 | 60 | 8 | 17 | 1.916540 | 1.916847 | 23 |
| 20 | 55 | 8 | 19 | 1.753730 | 1.753797 | 23 |
| 21 | 59 | 8 | 20 | 1.759732 | 1.759750 | 21 |
| 22 | 41 | 8 | 26 | 2.202474 | 2.202824 | 25 |
| 23 | 48 | 9 | 10 | 1.969607 | 1.970359 | 23 |
| 24 | 58 | 9 | 28 | 1.002162 | 1.002332 | 18 |
| 25 | 51 | 10 | 16 | 1.885903 | 1.886585 | 23 |
| 26 | 49 | 10 | 17 | 2.041457 | 2.041695 | 25 |
| 27 | 52 | 10 | 26 | 1.835299 | 1.835572 | 22 |
| 28 | 32 | 11 | 12 | 1.757928 | 1.757998 | 23 |
| 29 | 56 | 12 | 21 | 1.876051 | 1.876279 | 23 |
| 30 | 30 | 12 | 24 | 1.756361 | 1.756412 | 21 |
| 31 | 54 | 12 | 27 | 1.987088 | 1.987165 | 23 |
| 32 | 50 | 22 | 28 | 1.731315 | 1.735339 | 23 |
| 33 | 61 | 23 | 29 | 0.978939 | 0.979034 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 7888.47 |
| System | 239.40 |
| Elapsed | 8375.38 |
Report data
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