GENERAL INFO
| Title: | /SiMo Si00Mo06O21-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114652 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HMo6O21 |
| 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: | -5 |
| 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 | 0.46 |
| System | 0.02 |
| Elapsed | 0.51 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -151.6685 | eV |
| Kinetic Energy | 227.6386 | eV |
| Coulomb (Steric+OrbInt) Energy | -95.0566 | eV |
| XC Energy | -189.4303 | eV |
| Solvation | -33.6363 | eV |
| Total Bonding Energy | -242.1532 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000047535 |
| Orthogonalized Fragments: | 0.00020031275044 |
| SCF: | 0.00010084058228 |
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 |
|---|---|---|---|
| -2.66146084 | -2.19260291 | -0.24518197 | 3.45702119 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -50.22695333 | -28.54973386 | -8.77181497 | -80.82827840 | 15.24368079 | 131.05523174 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.057189 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.347 | 38.391 | 130.793 | 215.530 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 66.590 | 68.367 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 107.513 | 113.474 | |
| G (kJ.mol-1 // kcal.mol-1) | -23344.6 // -5579.5 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | 4.155174 | -1.946412 | 0.821558 |
| O | -2.689840 | -0.143685 | 0.691726 |
| O | 0.022611 | 4.980153 | 0.674671 |
| O | 0.001124 | -5.281073 | 1.174815 |
| O | 1.949303 | -1.645013 | -1.488305 |
| O | -3.769584 | 2.419712 | 1.058964 |
| O | 1.671783 | 2.763425 | 0.460125 |
| O | 0.585336 | 3.822897 | -1.909053 |
| O | -2.081628 | -3.945648 | -0.177962 |
| O | 1.552974 | -3.010875 | 0.775607 |
| O | 3.221151 | 0.333596 | -0.582558 |
| O | -3.998059 | -2.559119 | 1.367887 |
| O | 4.302817 | 2.103068 | 1.547858 |
| O | 4.118332 | 3.029045 | -1.148467 |
| O | -1.960375 | 3.549290 | -0.721349 |
| O | 0.434418 | -4.109228 | -1.473870 |
| O | -3.387291 | -1.862758 | -1.384965 |
| O | -3.288142 | 1.328230 | -1.603186 |
| O | -0.847405 | -2.060643 | 0.754496 |
| O | 1.926004 | -0.373730 | 1.692210 |
| O | -0.694762 | 1.722895 | 0.339268 |
| Mo | -0.126989 | 3.536736 | -0.325925 |
| Mo | -0.206276 | -3.856073 | 0.161867 |
| Mo | -2.747775 | -2.042636 | 0.242905 |
| Mo | 3.322655 | 2.048407 | 0.081091 |
| Mo | 2.521903 | -1.433401 | 0.425870 |
| Mo | -2.605179 | 1.648359 | -0.014573 |
| H | 1.470726 | -2.507060 | -1.580788 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 28 |
| 3,-1 | 32 |
| 3,+1 | 4 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 4.155174 | -1.946412 | 0.821558 | 0.3193418E+03 |
| 2 | -2.689840 | -0.143685 | 0.691726 | 0.3189637E+03 |
| 3 | 0.022611 | 4.980153 | 0.674671 | 0.3193287E+03 |
| 4 | 0.001124 | -5.281073 | 1.174815 | 0.3193406E+03 |
| 5 | 1.949303 | -1.645013 | -1.488305 | 0.3188116E+03 |
| 6 | -3.769584 | 2.419712 | 1.058964 | 0.3193381E+03 |
| 7 | 1.671783 | 2.763425 | 0.460125 | 0.3189938E+03 |
| 8 | 0.585336 | 3.822897 | -1.909053 | 0.3193417E+03 |
| 9 | -2.081628 | -3.945648 | -0.177962 | 0.3190869E+03 |
| 10 | 1.552974 | -3.010875 | 0.775607 | 0.3190050E+03 |
| 11 | 3.221151 | 0.333596 | -0.582558 | 0.3190531E+03 |
| 12 | -3.998059 | -2.559119 | 1.367887 | 0.3193428E+03 |
| 13 | 4.302817 | 2.103068 | 1.547858 | 0.3192979E+03 |
| 14 | 4.118332 | 3.029045 | -1.148467 | 0.3193022E+03 |
| 15 | -1.960375 | 3.549290 | -0.721349 | 0.3191091E+03 |
| 16 | 0.434418 | -4.109228 | -1.473870 | 0.3193142E+03 |
| 17 | -3.387291 | -1.862758 | -1.384965 | 0.3193740E+03 |
| 18 | -3.288142 | 1.328230 | -1.603186 | 0.3193662E+03 |
| 19 | -0.847405 | -2.060643 | 0.754496 | 0.3191603E+03 |
| 20 | 1.926004 | -0.373730 | 1.692210 | 0.3193804E+03 |
| 21 | -0.694762 | 1.722895 | 0.339268 | 0.3191582E+03 |
| 22 | -0.126989 | 3.536736 | -0.325925 | 0.1240650E+06 |
| 23 | -0.206276 | -3.856073 | 0.161867 | 0.1240650E+06 |
| 24 | -2.747775 | -2.042636 | 0.242905 | 0.1240649E+06 |
| 25 | 3.322655 | 2.048407 | 0.081091 | 0.1240654E+06 |
| 26 | 2.521903 | -1.433401 | 0.425870 | 0.1240648E+06 |
| 27 | -2.605179 | 1.648359 | -0.014573 | 0.1240648E+06 |
| 28 | 1.470726 | -2.507060 | -1.580788 | 0.4596570E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 29 | -2.709723 | -1.039485 | 0.466910 | 0.1277326E+00 | 0.5360885E+00 | 0.8959411E+00 | 0.4164340E+01 | 0.9668890E-02 | 0.1823670E+00 | -0.2307119E+00 | -0.4834490E-01 |
| 31 | -3.244144 | -0.260207 | -1.304304 | 0.5545446E-02 | 0.2248439E-01 | 0.7180867E-03 | 0.5324671E+00 | 0.5516419E+01 | 0.4246241E-02 | -0.2871383E-02 | 0.1374858E-02 |
| 32 | -1.597299 | 1.699187 | 0.166596 | 0.1398648E+00 | 0.4836141E+00 | 0.9059202E+00 | 0.5369844E+01 | 0.7092626E-01 | 0.1888079E+00 | -0.2567122E+00 | -0.6790434E-01 |
| 34 | -0.095459 | -4.616032 | 0.705567 | 0.2149980E+00 | 0.7749164E+00 | 0.2412919E+01 | 0.6861448E+01 | 0.2697272E-01 | 0.3506964E+00 | -0.5076638E+00 | -0.1569673E+00 |
| 35 | 0.136986 | -3.988657 | -0.711265 | 0.2079527E+00 | 0.7428853E+00 | 0.2225085E+01 | 0.6770680E+01 | 0.1999142E-01 | 0.3333908E+00 | -0.4810603E+00 | -0.1476695E+00 |
| 36 | -2.968284 | 1.479533 | -0.865455 | 0.2162924E+00 | 0.7773074E+00 | 0.2441536E+01 | 0.6909115E+01 | 0.2894449E-01 | 0.3533223E+00 | -0.5123178E+00 | -0.1589955E+00 |
| 37 | -3.226228 | 2.062804 | 0.559066 | 0.2146407E+00 | 0.7673065E+00 | 0.2387932E+01 | 0.6910315E+01 | 0.2485805E-01 | 0.3488148E+00 | -0.5058030E+00 | -0.1569882E+00 |
| 38 | -1.197850 | -3.890284 | -0.012212 | 0.1502164E+00 | 0.5526265E+00 | 0.1131039E+01 | 0.5293102E+01 | 0.9668133E-01 | 0.2139840E+00 | -0.2898113E+00 | -0.7582732E-01 |
| 40 | -1.746153 | -2.061947 | 0.507978 | 0.1326813E+00 | 0.4546924E+00 | 0.8008474E+00 | 0.5230921E+01 | 0.8086803E-01 | 0.1748846E+00 | -0.2360960E+00 | -0.6121146E-01 |
| 41 | -0.547018 | -2.913891 | 0.474234 | 0.1235477E+00 | 0.4243141E+00 | 0.6833708E+00 | 0.4977179E+01 | 0.8979141E-01 | 0.1587143E+00 | -0.2113501E+00 | -0.5263578E-01 |
| 42 | 1.089415 | -3.052881 | -1.505690 | 0.2844837E-01 | 0.9016198E-01 | 0.3011956E-01 | 0.2026214E+01 | 0.5938366E-01 | 0.2263897E-01 | -0.2273745E-01 | -0.9847861E-04 |
| 44 | 0.710081 | -3.396985 | 0.478020 | 0.1027895E+00 | 0.4145737E+00 | 0.5339311E+00 | 0.3749091E+01 | 0.1693959E-01 | 0.1338570E+00 | -0.1640707E+00 | -0.3021362E-01 |
| 45 | 0.817054 | 3.128646 | 0.073430 | 0.8623055E-01 | 0.3563466E+00 | 0.3735923E+00 | 0.3254687E+01 | 0.2345782E-01 | 0.1077159E+00 | -0.1263452E+00 | -0.1862930E-01 |
| 46 | -2.258355 | 2.635621 | -0.379010 | 0.8728375E-01 | 0.3299788E+00 | 0.3405643E+00 | 0.3586599E+01 | 0.3738179E-01 | 0.1043090E+00 | -0.1261234E+00 | -0.2181433E-01 |
| 47 | -1.098871 | 3.531577 | -0.529468 | 0.1629189E+00 | 0.5937144E+00 | 0.1341388E+01 | 0.5640547E+01 | 0.9683860E-01 | 0.2384888E+00 | -0.3285490E+00 | -0.9006021E-01 |
| 48 | -3.086823 | -1.948232 | -0.628772 | 0.2163797E+00 | 0.7839393E+00 | 0.2459504E+01 | 0.6855274E+01 | 0.3128172E-01 | 0.3545782E+00 | -0.5131715E+00 | -0.1585933E+00 |
| 49 | -3.414984 | -2.319988 | 0.844907 | 0.2157556E+00 | 0.7723368E+00 | 0.2416714E+01 | 0.6924844E+01 | 0.2628299E-01 | 0.3515691E+00 | -0.5100541E+00 | -0.1584849E+00 |
| 50 | 1.993211 | -2.261379 | 0.594251 | 0.1539170E+00 | 0.6127591E+00 | 0.1275623E+01 | 0.4971275E+01 | 0.3767232E-01 | 0.2290513E+00 | -0.3049128E+00 | -0.7586148E-01 |
| 51 | 3.395565 | -1.706304 | 0.636421 | 0.2167725E+00 | 0.7719775E+00 | 0.2436275E+01 | 0.6982575E+01 | 0.2311504E-01 | 0.3532625E+00 | -0.5135307E+00 | -0.1602682E+00 |
| 52 | 2.881555 | -0.507794 | -0.092570 | 0.7974485E-01 | 0.3127639E+00 | 0.2967446E+00 | 0.3255124E+01 | 0.3334326E-01 | 0.9454754E-01 | -0.1109041E+00 | -0.1635656E-01 |
| 53 | 3.264382 | 1.133206 | -0.255661 | 0.1731184E+00 | 0.6538302E+00 | 0.1560813E+01 | 0.5667442E+01 | 0.4694097E-01 | 0.2633694E+00 | -0.3632812E+00 | -0.9991185E-01 |
| 54 | 3.847231 | 2.077624 | 0.863962 | 0.2122912E+00 | 0.7601257E+00 | 0.2327807E+01 | 0.6848801E+01 | 0.2932338E-02 | 0.3436022E+00 | -0.4971729E+00 | -0.1535707E+00 |
| 55 | 3.748420 | 2.572848 | -0.574536 | 0.2133359E+00 | 0.7653474E+00 | 0.2358318E+01 | 0.6857950E+01 | 0.4278427E-02 | 0.3462543E+00 | -0.5011718E+00 | -0.1549175E+00 |
| 56 | -2.643337 | 0.697781 | 0.345575 | 0.1351005E+00 | 0.5754813E+00 | 0.1021772E+01 | 0.4259352E+01 | 0.9647073E-02 | 0.1980459E+00 | -0.2522216E+00 | -0.5417562E-01 |
| 57 | -0.426464 | 2.585018 | 0.023566 | 0.1173205E+00 | 0.4155813E+00 | 0.6243284E+00 | 0.4662089E+01 | 0.8802435E-01 | 0.1499917E+00 | -0.1960882E+00 | -0.4609643E-01 |
| 58 | 2.443671 | 2.428500 | 0.268449 | 0.1703163E+00 | 0.6845965E+00 | 0.1580698E+01 | 0.5267511E+01 | 0.3411385E-01 | 0.2643544E+00 | -0.3575597E+00 | -0.9320528E-01 |
| 59 | 1.580903 | -2.310505 | -1.556728 | 0.3281683E+00 | -0.1623335E+01 | 0.5830877E+01 | -0.6627748E+01 | 0.7701892E-02 | 0.1777381E+00 | -0.7613100E+00 | -0.5835719E+00 |
| 60 | 0.254691 | 3.687655 | -1.172394 | 0.2157919E+00 | 0.7717166E+00 | 0.2417635E+01 | 0.6932354E+01 | 0.2411710E-01 | 0.3515283E+00 | -0.5101274E+00 | -0.1585991E+00 |
| 61 | -0.046438 | 4.306807 | 0.210974 | 0.2140184E+00 | 0.7664373E+00 | 0.2377294E+01 | 0.6884752E+01 | 0.2305622E-01 | 0.3476033E+00 | -0.5035973E+00 | -0.1559940E+00 |
| 62 | 2.211549 | -1.558385 | -0.572540 | 0.1191241E+00 | 0.4196039E+00 | 0.6517162E+00 | 0.4736306E+01 | 0.1439533E+00 | 0.1527412E+00 | -0.2005814E+00 | -0.4784020E-01 |
| 63 | -2.387983 | -3.033432 | 0.023806 | 0.1034315E+00 | 0.3855016E+00 | 0.4962684E+00 | 0.4073882E+01 | 0.6074176E-01 | 0.1296873E+00 | -0.1629991E+00 | -0.3331186E-01 |
| 64 | 2.202221 | -0.863276 | 1.100012 | 0.2181550E+00 | 0.7860983E+00 | 0.2492239E+01 | 0.6930186E+01 | 0.2540007E-01 | 0.3580083E+00 | -0.5194921E+00 | -0.1614838E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 30 | -3.222432 | -0.257042 | -1.243750 | 0.5544052E-02 | 0.2294398E-01 | 0.6797983E-03 | 0.5215828E+00 | -0.6917596E+01 | 0.4322629E-02 | -0.2909264E-02 | 0.1413366E-02 |
| 33 | -1.447926 | 2.566056 | -0.182020 | 0.4316769E-01 | 0.1594972E+00 | 0.3206787E-01 | 0.2295046E+01 | -0.2593427E+01 | 0.4183510E-01 | -0.4379589E-01 | -0.1960791E-02 |
| 39 | -1.542107 | -2.943866 | 0.262211 | 0.4481267E-01 | 0.1694912E+00 | 0.3703188E-01 | 0.2298621E+01 | -0.2820333E+01 | 0.4448170E-01 | -0.4659060E-01 | -0.2108899E-02 |
| 43 | 1.212775 | -2.917047 | -0.706819 | 0.1343189E-01 | 0.5431667E-01 | 0.2335593E-02 | 0.9628872E+00 | -0.1435737E+01 | 0.1123198E-01 | -0.8884791E-02 | 0.2347188E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 51 | 1 | 10 | 1.757078 | 1.757139 | 24 |
| 2 | 61 | 2 | 5 | 1.762676 | 1.762716 | 21 |
| 3 | 45 | 2 | 13 | 2.109849 | 2.110355 | 25 |
| 4 | 60 | 2 | 14 | 1.759429 | 1.759469 | 21 |
| 5 | 47 | 2 | 21 | 1.875586 | 1.875876 | 23 |
| 6 | 57 | 2 | 27 | 2.013670 | 2.013693 | 23 |
| 7 | 29 | 3 | 6 | 1.952131 | 1.952482 | 23 |
| 8 | 56 | 3 | 12 | 1.928068 | 1.928388 | 23 |
| 9 | 34 | 4 | 7 | 1.760597 | 1.760643 | 22 |
| 10 | 38 | 4 | 15 | 1.907997 | 1.908356 | 23 |
| 11 | 44 | 4 | 16 | 2.045971 | 2.046578 | 24 |
| 12 | 35 | 4 | 22 | 1.774884 | 1.774918 | 21 |
| 13 | 41 | 4 | 25 | 1.996453 | 1.996568 | 23 |
| 14 | 63 | 6 | 15 | 2.059693 | 2.060066 | 25 |
| 15 | 49 | 6 | 18 | 1.759417 | 1.759448 | 21 |
| 16 | 48 | 6 | 23 | 1.758208 | 1.758286 | 22 |
| 17 | 40 | 6 | 25 | 1.968110 | 1.968348 | 23 |
| 18 | 58 | 8 | 13 | 1.838558 | 1.838892 | 22 |
| 19 | 53 | 8 | 17 | 1.841551 | 1.842031 | 22 |
| 20 | 54 | 8 | 19 | 1.764968 | 1.764994 | 21 |
| 21 | 55 | 8 | 20 | 1.762546 | 1.762593 | 23 |
| 22 | 62 | 9 | 10 | 2.009158 | 2.009644 | 23 |
| 23 | 59 | 9 | 28 | 0.990310 | 0.990442 | 18 |
| 24 | 50 | 10 | 16 | 1.884029 | 1.884843 | 23 |
| 25 | 52 | 10 | 17 | 2.151314 | 2.151630 | 25 |
| 26 | 64 | 10 | 26 | 1.755453 | 1.755578 | 24 |
| 27 | 37 | 11 | 12 | 1.761620 | 1.761683 | 23 |
| 28 | 46 | 12 | 21 | 2.128108 | 2.128436 | 25 |
| 29 | 36 | 12 | 24 | 1.758583 | 1.758648 | 21 |
| 30 | 32 | 12 | 27 | 1.944338 | 1.944599 | 23 |
| 31 | 42 | 22 | 28 | 1.911101 | 1.916668 | 24 |
| 32 | 31 | 23 | 24 | 3.199977 | 3.236941 | 35 |
Timing
| Factor | |
|---|---|
| Cpu | 5455.28 |
| System | 208.17 |
| Elapsed | 5811.29 |
Report data
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