GENERAL INFO
| Title: | /SiMoW Si01Mo01W02O13-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114688 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2MoO13SiW2 |
| 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 | 0.32 |
| System | 0.03 |
| Elapsed | 0.37 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.56 |
| System | 0.01 |
| Elapsed | 0.61 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.68 |
| System | 0.03 |
| Elapsed | 0.74 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.19 |
| System | 0.03 |
| Elapsed | 1.26 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.43 |
| System | 0.01 |
| Elapsed | 0.47 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -117.6648 | eV |
| Kinetic Energy | 133.9241 | eV |
| Coulomb (Steric+OrbInt) Energy | -29.7006 | eV |
| XC Energy | -132.5348 | eV |
| Solvation | -7.3086 | eV |
| Total Bonding Energy | -153.2847 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000030424 |
| Orthogonalized Fragments: | 0.00017871280215 |
| SCF: | 0.00012768354572 |
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 |
|---|---|---|---|
| 5.97641681 | 1.24695539 | -5.31742225 | 8.09613705 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 8.20863414 | -3.80189864 | 9.28103240 | 11.95010035 | 2.14940702 | -20.15873449 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.770289 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.534 | 34.895 | 74.658 | 155.087 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 52.382 | 54.160 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 67.034 | 72.996 | |
| G (kJ.mol-1 // kcal.mol-1) | -14754.1 // -3526.3 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -1.932316 | 0.175757 | -1.431795 |
| O | 1.130899 | 1.523666 | -1.391835 |
| O | 0.819030 | -1.796019 | -1.349068 |
| O | -1.735097 | -2.452110 | 0.262541 |
| O | 3.052148 | -0.333911 | -2.259339 |
| O | 2.830127 | -0.328375 | 0.485988 |
| O | -1.188984 | 2.666618 | -2.470849 |
| O | -1.191282 | 2.661531 | 0.293730 |
| O | -1.652331 | -2.383563 | -2.490418 |
| O | -0.065409 | -0.024631 | 0.239463 |
| O | 0.947954 | -1.046200 | 2.539894 |
| O | -1.602217 | -0.079477 | 2.568218 |
| O | 0.621681 | 1.569285 | 2.285418 |
| W | -0.768582 | 1.684808 | -1.090154 |
| W | -1.086150 | -1.544611 | -1.065373 |
| Mo | 1.894166 | -0.226035 | -0.972682 |
| Si | -0.153478 | 0.097128 | 1.991780 |
| H | 0.091217 | 2.285175 | 1.874758 |
| H | 1.800222 | -0.941636 | 2.062622 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 19 |
| 3,-1 | 23 |
| 3,+1 | 5 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -1.932316 | 0.175757 | -1.431795 | 0.3189702E+03 |
| 2 | 1.130899 | 1.523666 | -1.391835 | 0.3190219E+03 |
| 3 | 0.819030 | -1.796019 | -1.349068 | 0.3190245E+03 |
| 4 | -1.735097 | -2.452110 | 0.262541 | 0.3193626E+03 |
| 5 | 3.052148 | -0.333911 | -2.259339 | 0.3194741E+03 |
| 6 | 2.830127 | -0.328375 | 0.485988 | 0.3194466E+03 |
| 7 | -1.188984 | 2.666618 | -2.470849 | 0.3193217E+03 |
| 8 | -1.191282 | 2.661531 | 0.293730 | 0.3193172E+03 |
| 9 | -1.652331 | -2.383563 | -2.490418 | 0.3193148E+03 |
| 10 | -0.065409 | -0.024631 | 0.239463 | 0.3187073E+03 |
| 11 | 0.947954 | -1.046200 | 2.539894 | 0.3185773E+03 |
| 12 | -1.602217 | -0.079477 | 2.568218 | 0.3188291E+03 |
| 13 | 0.621681 | 1.569285 | 2.285418 | 0.3185961E+03 |
| 14 | -0.768582 | 1.684808 | -1.090154 | 0.4361415E+07 |
| 15 | -1.086150 | -1.544611 | -1.065373 | 0.4361415E+07 |
| 16 | 1.894166 | -0.226035 | -0.972682 | 0.1240646E+06 |
| 17 | -0.153478 | 0.097128 | 1.991780 | 0.1943505E+04 |
| 18 | 0.091217 | 2.285175 | 1.874758 | 0.4635513E+00 |
| 19 | 1.800222 | -0.941636 | 2.062622 | 0.4620287E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 20 | -0.071723 | -1.664489 | -1.205259 | 0.1433041E+00 | 0.5427652E+00 | 0.1048705E+01 | 0.4982329E+01 | 0.5541318E-01 | 0.2031373E+00 | -0.2705833E+00 | -0.6744601E-01 |
| 22 | -0.557220 | -0.756272 | -0.381350 | 0.6993926E-01 | 0.2704444E+00 | 0.2070903E+00 | 0.3025080E+01 | 0.1141768E-01 | 0.7916224E-01 | -0.9071337E-01 | -0.1155113E-01 |
| 23 | -0.116194 | 0.047859 | 1.274585 | 0.1041580E+00 | 0.4722618E+00 | 0.7035686E+00 | 0.3364481E+01 | 0.7650487E-02 | 0.1449151E+00 | -0.1717648E+00 | -0.2684968E-01 |
| 24 | 1.477146 | 0.690379 | -1.181603 | 0.1311833E+00 | 0.4916013E+00 | 0.8454263E+00 | 0.4747496E+01 | 0.5636874E-01 | 0.1791784E+00 | -0.2354564E+00 | -0.5627803E-01 |
| 26 | -1.523178 | -0.624077 | -1.248240 | 0.1401924E+00 | 0.5297653E+00 | 0.9933505E+00 | 0.4921192E+01 | 0.5976467E-01 | 0.1969224E+00 | -0.2614035E+00 | -0.6448109E-01 |
| 28 | -1.376677 | 0.873229 | -1.260306 | 0.1460228E+00 | 0.5496499E+00 | 0.1082829E+01 | 0.5076467E+01 | 0.6119004E-01 | 0.2078700E+00 | -0.2783274E+00 | -0.7045749E-01 |
| 29 | 0.314090 | -0.366454 | 2.201836 | 0.1315278E+00 | 0.6467384E+00 | 0.1361565E+01 | 0.3624494E+01 | 0.7695563E-01 | 0.2054605E+00 | -0.2492365E+00 | -0.4377594E-01 |
| 30 | 2.107512 | -0.698901 | 1.455533 | 0.2291320E-01 | 0.8205144E-01 | 0.2098504E-01 | 0.1552399E+01 | 0.6312799E-01 | 0.1898260E-01 | -0.1745233E-01 | 0.1530263E-02 |
| 32 | 2.512126 | -0.283289 | -1.661070 | 0.2286555E+00 | 0.8653712E+00 | 0.2855286E+01 | 0.6808425E+01 | 0.2320578E-01 | 0.3897208E+00 | -0.5630989E+00 | -0.1733780E+00 |
| 33 | 2.394564 | -0.281523 | -0.190560 | 0.2291547E+00 | 0.7980767E+00 | 0.2716626E+01 | 0.7409403E+01 | 0.4849728E-02 | 0.3793991E+00 | -0.5592791E+00 | -0.1798799E+00 |
| 34 | -0.403899 | 0.799462 | -0.395566 | 0.6594886E-01 | 0.2515642E+00 | 0.1768880E+00 | 0.2948786E+01 | 0.3982663E-02 | 0.7283606E-01 | -0.8278108E-01 | -0.9945023E-02 |
| 35 | -0.760586 | 0.022320 | 2.232264 | 0.1699297E+00 | 0.1064810E+01 | 0.2883103E+01 | 0.3373830E+01 | 0.6043539E-02 | 0.3271554E+00 | -0.3881083E+00 | -0.6095284E-01 |
| 37 | 1.313593 | -1.045539 | -1.160094 | 0.1362166E+00 | 0.5081399E+00 | 0.9159289E+00 | 0.4890425E+01 | 0.5811607E-01 | 0.1882325E+00 | -0.2494300E+00 | -0.6119751E-01 |
| 38 | -0.996909 | 2.214257 | -0.340190 | 0.2393419E+00 | 0.8524084E+00 | 0.3025887E+01 | 0.7458701E+01 | 0.5173767E-02 | 0.4069789E+00 | -0.6008556E+00 | -0.1938768E+00 |
| 39 | -0.995577 | 2.214415 | -1.836822 | 0.2381412E+00 | 0.9125355E+00 | 0.3146917E+01 | 0.6909094E+01 | 0.2602327E-01 | 0.4147890E+00 | -0.6014441E+00 | -0.1866551E+00 |
| 40 | -0.368028 | 2.323827 | 1.249772 | 0.1963313E-01 | 0.7165469E-01 | 0.1413635E-01 | 0.1374098E+01 | 0.1110047E+00 | 0.1604497E-01 | -0.1417627E-01 | 0.1868700E-02 |
| 41 | -1.391353 | -1.996617 | -1.836201 | 0.2366790E+00 | 0.9101704E+00 | 0.3115993E+01 | 0.6856301E+01 | 0.3077286E-01 | 0.4117118E+00 | -0.5958811E+00 | -0.1841692E+00 |
| 42 | -1.439168 | -2.037942 | -0.345721 | 0.2465382E+00 | 0.8729138E+00 | 0.3212931E+01 | 0.7652130E+01 | 0.2936388E-02 | 0.4238044E+00 | -0.6293803E+00 | -0.2055759E+00 |
| 43 | 1.606161 | -0.963325 | 2.170089 | 0.3333335E+00 | -0.1701246E+01 | 0.6165046E+01 | -0.6490991E+01 | 0.6801769E-02 | 0.1765745E+00 | -0.7784605E+00 | -0.6018860E+00 |
| 44 | 0.882337 | -0.119326 | -0.343859 | 0.5793832E-01 | 0.2219079E+00 | 0.1332428E+00 | 0.2693914E+01 | 0.3273840E-02 | 0.6189300E-01 | -0.6830904E-01 | -0.6416037E-02 |
| 45 | 0.241063 | 1.585625 | -1.239462 | 0.1479859E+00 | 0.5595045E+00 | 0.1124530E+01 | 0.5099296E+01 | 0.5539440E-01 | 0.2121290E+00 | -0.2843819E+00 | -0.7225291E-01 |
| 46 | 0.154745 | 0.709696 | 2.099245 | 0.1289072E+00 | 0.6209421E+00 | 0.1260840E+01 | 0.3650543E+01 | 0.7321794E-01 | 0.1979393E+00 | -0.2406432E+00 | -0.4270382E-01 |
| 47 | 0.209962 | 2.121090 | 1.967701 | 0.3345031E+00 | -0.1705754E+01 | 0.6201035E+01 | -0.6511738E+01 | 0.7797221E-02 | 0.1785170E+00 | -0.7834725E+00 | -0.6049555E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 21 | 0.479772 | -0.780896 | -0.615095 | 0.3353796E-01 | 0.1285390E+00 | 0.2100921E-01 | 0.1869847E+01 | -0.3001024E+01 | 0.3143767E-01 | -0.3074060E-01 | 0.6970734E-03 |
| 25 | 0.607219 | 0.609172 | -0.632168 | 0.3311318E-01 | 0.1259958E+00 | 0.2044620E-01 | 0.1867492E+01 | -0.3110429E+01 | 0.3080330E-01 | -0.3010766E-01 | 0.6956432E-03 |
| 27 | -0.919229 | 0.084370 | -0.663526 | 0.3596754E-01 | 0.1387949E+00 | 0.2602499E-01 | 0.1945767E+01 | -0.4201249E+01 | 0.3438508E-01 | -0.3407145E-01 | 0.3136345E-03 |
| 31 | 1.329676 | -0.417284 | 1.023971 | 0.9772364E-02 | 0.4012252E-01 | 0.1131184E-02 | 0.7671690E+00 | -0.1311734E+01 | 0.7969618E-02 | -0.5908606E-02 | 0.2061012E-02 |
| 36 | -0.334762 | 1.488740 | 0.926721 | 0.1042273E-01 | 0.4152988E-01 | 0.1228998E-02 | 0.8251918E+00 | -0.1327816E+01 | 0.8349568E-02 | -0.6316667E-02 | 0.2032902E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 28 | 1 | 3 | 1.936035 | 1.936574 | 23 |
| 2 | 26 | 1 | 4 | 1.951903 | 1.952461 | 23 |
| 3 | 45 | 2 | 3 | 1.930027 | 1.930540 | 23 |
| 4 | 24 | 2 | 6 | 1.954411 | 1.955031 | 23 |
| 5 | 39 | 3 | 10 | 1.745568 | 1.745572 | 20 |
| 6 | 38 | 3 | 11 | 1.745794 | 1.745847 | 21 |
| 7 | 34 | 3 | 13 | 2.276954 | 2.277301 | 27 |
| 8 | 20 | 4 | 5 | 1.942525 | 1.943040 | 23 |
| 9 | 42 | 4 | 7 | 1.734371 | 1.734436 | 21 |
| 10 | 41 | 4 | 12 | 1.747900 | 1.747906 | 20 |
| 11 | 22 | 4 | 13 | 2.248299 | 2.248741 | 26 |
| 12 | 37 | 5 | 6 | 1.939699 | 1.940284 | 23 |
| 13 | 32 | 6 | 8 | 1.734372 | 1.734376 | 21 |
| 14 | 33 | 6 | 9 | 1.736149 | 1.736212 | 21 |
| 15 | 44 | 6 | 13 | 2.312962 | 2.313503 | 27 |
| 16 | 30 | 9 | 19 | 1.980547 | 2.004399 | 26 |
| 17 | 40 | 11 | 18 | 2.070289 | 2.110426 | 27 |
| 18 | 23 | 13 | 14 | 1.758748 | 1.758791 | 22 |
| 19 | 29 | 14 | 15 | 1.679518 | 1.680359 | 21 |
| 20 | 35 | 14 | 16 | 1.569176 | 1.569191 | 20 |
| 21 | 46 | 14 | 17 | 1.689479 | 1.690057 | 21 |
| 22 | 43 | 15 | 19 | 0.982387 | 0.982488 | 18 |
| 23 | 47 | 17 | 18 | 0.981087 | 0.981188 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 2300.16 |
| System | 365.82 |
| Elapsed | 2788.50 |
Report data
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