GENERAL INFO
| Title: | /SiMo Si01Mo06O22-0H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114612 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | Mo6O22Si |
| 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 | 0.58 |
| System | 0.04 |
| Elapsed | 0.66 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.76 |
| System | 0.02 |
| 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 | -173.7396 | eV |
| Kinetic Energy | 232.7119 | eV |
| Coulomb (Steric+OrbInt) Energy | -90.0309 | eV |
| XC Energy | -198.0179 | eV |
| Solvation | -21.7435 | eV |
| Total Bonding Energy | -250.8200 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000057074 |
| Orthogonalized Fragments: | 0.00029190613164 |
| SCF: | 0.00011448142103 |
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 |
|---|---|---|---|
| -0.04194119 | -1.93375862 | -1.02986537 | 2.19130193 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -2.43144786 | -36.91447106 | -39.69593786 | 3.16307850 | 40.28164386 | -0.73163064 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.008832 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.483 | 38.278 | 139.609 | 224.370 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 66.538 | 68.315 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 113.658 | 119.620 | |
| G (kJ.mol-1 // kcal.mol-1) | -24192 // -5782 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | -0.176757 | -2.108720 | 2.602152 |
| Mo | 0.385613 | 2.157571 | -2.590968 |
| Mo | 2.342963 | 2.547699 | 0.067391 |
| Mo | -2.053409 | -2.481439 | -0.452421 |
| Mo | -2.608355 | 0.331536 | -2.126996 |
| Mo | 2.631274 | -0.382278 | 2.152603 |
| O | 1.660449 | -1.655740 | 3.207826 |
| O | 0.948289 | 0.767609 | -3.471231 |
| O | -2.597133 | 0.171266 | -3.866254 |
| O | 4.045764 | 2.335460 | -0.252013 |
| O | -3.069930 | -1.566789 | -1.811750 |
| O | -0.681870 | -3.281214 | -1.161612 |
| O | 0.551547 | -0.675907 | 1.255110 |
| O | -1.269701 | -0.387367 | -0.680143 |
| O | 0.762773 | 1.309071 | -0.526551 |
| O | -1.228655 | 1.438393 | 1.411222 |
| O | -3.237777 | -3.742878 | -0.179435 |
| O | -4.097906 | 1.088135 | -1.637537 |
| O | 2.227414 | 1.423369 | 1.665328 |
| O | 1.879611 | 3.069606 | -1.783977 |
| O | 0.073003 | 3.382726 | -3.802338 |
| O | -1.420715 | 1.883000 | -2.013228 |
| O | -1.016266 | -1.723516 | 4.079167 |
| O | 3.861549 | -0.043562 | 3.351927 |
| O | -1.703501 | -2.056550 | 1.384782 |
| O | 2.094982 | 4.090904 | 0.837710 |
| O | 0.116863 | -3.828312 | 2.541682 |
| O | 3.464400 | -1.190561 | 0.856470 |
| Si | -0.379120 | 0.515101 | 0.463506 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 29 |
| 3,-1 | 34 |
| 3,+1 | 6 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -0.176757 | -2.108720 | 2.602152 | 0.1240649E+06 |
| 2 | 0.385613 | 2.157571 | -2.590968 | 0.1240651E+06 |
| 3 | 2.342963 | 2.547699 | 0.067391 | 0.1240649E+06 |
| 4 | -2.053409 | -2.481439 | -0.452421 | 0.1240651E+06 |
| 5 | -2.608355 | 0.331536 | -2.126996 | 0.1240649E+06 |
| 6 | 2.631274 | -0.382278 | 2.152603 | 0.1240651E+06 |
| 7 | 1.660449 | -1.655740 | 3.207826 | 0.3190603E+03 |
| 8 | 0.948289 | 0.767609 | -3.471231 | 0.3194200E+03 |
| 9 | -2.597133 | 0.171266 | -3.866254 | 0.3194093E+03 |
| 10 | 4.045764 | 2.335460 | -0.252013 | 0.3194105E+03 |
| 11 | -3.069930 | -1.566789 | -1.811750 | 0.3190625E+03 |
| 12 | -0.681870 | -3.281214 | -1.161612 | 0.3194168E+03 |
| 13 | 0.551547 | -0.675907 | 1.255110 | 0.3187190E+03 |
| 14 | -1.269701 | -0.387367 | -0.680143 | 0.3187040E+03 |
| 15 | 0.762773 | 1.309071 | -0.526551 | 0.3187104E+03 |
| 16 | -1.228655 | 1.438393 | 1.411222 | 0.3188284E+03 |
| 17 | -3.237777 | -3.742878 | -0.179435 | 0.3193903E+03 |
| 18 | -4.097906 | 1.088135 | -1.637537 | 0.3194142E+03 |
| 19 | 2.227414 | 1.423369 | 1.665328 | 0.3189716E+03 |
| 20 | 1.879611 | 3.069606 | -1.783977 | 0.3190606E+03 |
| 21 | 0.073003 | 3.382726 | -3.802338 | 0.3193917E+03 |
| 22 | -1.420715 | 1.883000 | -2.013228 | 0.3189951E+03 |
| 23 | -1.016266 | -1.723516 | 4.079167 | 0.3194133E+03 |
| 24 | 3.861549 | -0.043562 | 3.351927 | 0.3193888E+03 |
| 25 | -1.703501 | -2.056550 | 1.384782 | 0.3189754E+03 |
| 26 | 2.094982 | 4.090904 | 0.837710 | 0.3194113E+03 |
| 27 | 0.116863 | -3.828312 | 2.541682 | 0.3194100E+03 |
| 28 | 3.464400 | -1.190561 | 0.856470 | 0.3194131E+03 |
| 29 | -0.379120 | 0.515101 | 0.463506 | 0.1943446E+04 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 30 | -2.582544 | -1.983434 | -1.164314 | 0.1419808E+00 | 0.5153017E+00 | 0.9910231E+00 | 0.5167345E+01 | 0.7294304E-01 | 0.1968312E+00 | -0.2648370E+00 | -0.6800577E-01 |
| 31 | -0.968004 | -2.078869 | 1.944211 | 0.1276796E+00 | 0.5228029E+00 | 0.8725832E+00 | 0.4267213E+01 | 0.1700459E-01 | 0.1800885E+00 | -0.2294762E+00 | -0.4938773E-01 |
| 32 | -1.319520 | -2.910488 | -0.832620 | 0.2271538E+00 | 0.7985891E+00 | 0.2680880E+01 | 0.7297205E+01 | 0.9690556E-03 | 0.3759094E+00 | -0.5521715E+00 | -0.1762621E+00 |
| 33 | -0.625799 | -1.901399 | 3.392691 | 0.2253485E+00 | 0.8015272E+00 | 0.2652795E+01 | 0.7174407E+01 | 0.2844167E-01 | 0.3731913E+00 | -0.5460008E+00 | -0.1728095E+00 |
| 35 | -0.017866 | -3.028939 | 2.568219 | 0.2234866E+00 | 0.8018817E+00 | 0.2625085E+01 | 0.7072757E+01 | 0.2976026E-01 | 0.3699600E+00 | -0.5394497E+00 | -0.1694896E+00 |
| 36 | 0.791721 | -1.856053 | 2.898867 | 0.1223596E+00 | 0.4589108E+00 | 0.7372136E+00 | 0.4528436E+01 | 0.6158795E-01 | 0.1630746E+00 | -0.2114216E+00 | -0.4834694E-01 |
| 38 | 0.687314 | 1.413837 | -3.063155 | 0.2271717E+00 | 0.7992311E+00 | 0.2682393E+01 | 0.7292302E+01 | 0.1548525E-02 | 0.3760483E+00 | -0.5522888E+00 | -0.1762405E+00 |
| 40 | 2.417058 | 0.566304 | 1.879587 | 0.1424502E+00 | 0.5623126E+00 | 0.1070715E+01 | 0.4761463E+01 | 0.4405705E-02 | 0.2052784E+00 | -0.2699786E+00 | -0.6470022E-01 |
| 41 | 3.286081 | -0.201333 | 2.794837 | 0.2190105E+00 | 0.8294260E+00 | 0.2609924E+01 | 0.6611152E+01 | 0.2346326E-01 | 0.3667152E+00 | -0.5260740E+00 | -0.1593587E+00 |
| 42 | 0.184646 | -1.354134 | 1.898195 | 0.9447525E-01 | 0.3478588E+00 | 0.3965106E+00 | 0.3882162E+01 | 0.8616164E-01 | 0.1142450E+00 | -0.1415252E+00 | -0.2728027E-01 |
| 43 | 1.513921 | 1.899304 | -0.223511 | 0.9480708E-01 | 0.3531096E+00 | 0.4049063E+00 | 0.3846847E+01 | 0.9233881E-01 | 0.1154499E+00 | -0.1426224E+00 | -0.2717248E-01 |
| 44 | 2.082304 | 2.802210 | -0.906925 | 0.1249744E+00 | 0.4674885E+00 | 0.7708846E+00 | 0.4604801E+01 | 0.6572701E-01 | 0.1676102E+00 | -0.2183483E+00 | -0.5073811E-01 |
| 45 | 2.209223 | 3.373752 | 0.479471 | 0.2251106E+00 | 0.7995743E+00 | 0.2642621E+01 | 0.7179279E+01 | 0.2773567E-01 | 0.3724443E+00 | -0.5449951E+00 | -0.1725508E+00 |
| 46 | -3.405856 | 0.736321 | -1.864548 | 0.2260102E+00 | 0.7995604E+00 | 0.2657013E+01 | 0.7227284E+01 | 0.2522787E-01 | 0.3740372E+00 | -0.5481842E+00 | -0.1741471E+00 |
| 47 | -2.688144 | -3.152536 | -0.306710 | 0.2187100E+00 | 0.8313125E+00 | 0.2611264E+01 | 0.6581069E+01 | 0.2581508E-01 | 0.3665073E+00 | -0.5251864E+00 | -0.1586792E+00 |
| 48 | 2.104520 | -1.051140 | 2.700579 | 0.1453457E+00 | 0.5307606E+00 | 0.1049108E+01 | 0.5216569E+01 | 0.7233481E-01 | 0.2038247E+00 | -0.2749592E+00 | -0.7113450E-01 |
| 49 | 3.078036 | -0.815474 | 1.459127 | 0.2265275E+00 | 0.7979151E+00 | 0.2668720E+01 | 0.7269837E+01 | 0.7951191E-03 | 0.3746822E+00 | -0.5498857E+00 | -0.1752035E+00 |
| 51 | -1.906482 | -0.025624 | -1.367548 | 0.9376505E-01 | 0.3506462E+00 | 0.3963400E+00 | 0.3803169E+01 | 0.9145721E-01 | 0.1140063E+00 | -0.1403511E+00 | -0.2634477E-01 |
| 52 | -0.746087 | 0.147758 | -0.008429 | 0.1203651E+00 | 0.5764648E+00 | 0.1070760E+01 | 0.3507583E+01 | 0.3281132E-01 | 0.1803274E+00 | -0.2165386E+00 | -0.3621119E-01 |
| 53 | 0.093010 | 0.842525 | 0.060981 | 0.1205524E+00 | 0.5769633E+00 | 0.1073949E+01 | 0.3513646E+01 | 0.3230097E-01 | 0.1806291E+00 | -0.2170173E+00 | -0.3638825E-01 |
| 54 | -1.852812 | -2.255582 | 0.513487 | 0.1410640E+00 | 0.5541272E+00 | 0.1043945E+01 | 0.4753687E+01 | 0.5120216E-02 | 0.2021107E+00 | -0.2656895E+00 | -0.6357886E-01 |
| 55 | -2.829793 | -0.668776 | -1.946263 | 0.1249791E+00 | 0.4653860E+00 | 0.7673224E+00 | 0.4625892E+01 | 0.6595587E-01 | 0.1672654E+00 | -0.2181843E+00 | -0.5091888E-01 |
| 56 | -1.965888 | 1.135717 | -2.067138 | 0.1271625E+00 | 0.5134240E+00 | 0.8527038E+00 | 0.4315873E+01 | 0.1361945E-01 | 0.1778987E+00 | -0.2274414E+00 | -0.4954269E-01 |
| 57 | -0.565026 | 1.996876 | -2.285894 | 0.1422609E+00 | 0.5539899E+00 | 0.1054361E+01 | 0.4822298E+01 | 0.5314804E-02 | 0.2036443E+00 | -0.2687912E+00 | -0.6514685E-01 |
| 58 | 0.219142 | 2.813990 | -3.235517 | 0.2191285E+00 | 0.8306276E+00 | 0.2616244E+01 | 0.6607514E+01 | 0.2482580E-01 | 0.3671206E+00 | -0.5265843E+00 | -0.1594637E+00 |
| 60 | 0.561633 | 1.719425 | -1.517349 | 0.6281248E-01 | 0.2481401E+00 | 0.1700754E+00 | 0.2756298E+01 | 0.3177267E-01 | 0.6985452E-01 | -0.7767401E-01 | -0.7819492E-02 |
| 61 | 1.551084 | -0.513289 | 1.689576 | 0.5989163E-01 | 0.2361734E+00 | 0.1520637E+00 | 0.2675012E+01 | 0.2428563E-01 | 0.6568584E-01 | -0.7232834E-01 | -0.6642498E-02 |
| 62 | 3.253915 | 2.432162 | -0.105168 | 0.2234458E+00 | 0.8047197E+00 | 0.2632205E+01 | 0.7045670E+01 | 0.3103309E-01 | 0.3703612E+00 | -0.5395424E+00 | -0.1691813E+00 |
| 63 | 2.279633 | 1.938617 | 0.897130 | 0.1264203E+00 | 0.5173612E+00 | 0.8537328E+00 | 0.4241446E+01 | 0.1146359E-01 | 0.1776585E+00 | -0.2259767E+00 | -0.4831822E-01 |
| 64 | -0.000845 | 0.023107 | 0.789775 | 0.1209830E+00 | 0.5796562E+00 | 0.1081176E+01 | 0.3518169E+01 | 0.3089847E-01 | 0.1815814E+00 | -0.2182487E+00 | -0.3666733E-01 |
| 66 | 1.169895 | 2.631266 | -2.149633 | 0.1421304E+00 | 0.5166440E+00 | 0.9938513E+00 | 0.5162973E+01 | 0.7322022E-01 | 0.1972498E+00 | -0.2653386E+00 | -0.6808881E-01 |
| 67 | -0.734583 | 0.901608 | 0.859931 | 0.1690385E+00 | 0.1053072E+01 | 0.2835221E+01 | 0.3381670E+01 | 0.2272154E-02 | 0.3238928E+00 | -0.3845177E+00 | -0.6062489E-01 |
| 68 | -1.646756 | -1.393704 | -0.551459 | 0.6509347E-01 | 0.2587528E+00 | 0.1860408E+00 | 0.2805157E+01 | 0.3782154E-01 | 0.7336889E-01 | -0.8204959E-01 | -0.8680691E-02 |
| 69 | -2.599907 | 0.243723 | -3.057642 | 0.2227091E+00 | 0.8070652E+00 | 0.2625547E+01 | 0.6986633E+01 | 0.3218647E-01 | 0.3694554E+00 | -0.5371444E+00 | -0.1676891E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 34 | -0.920913 | -0.988721 | 0.728100 | 0.1326726E-01 | 0.5650794E-01 | 0.2339006E-02 | 0.9067179E+00 | -0.1348848E+01 | 0.1155286E-01 | -0.8978725E-02 | 0.2574130E-02 |
| 37 | 1.123854 | 0.764248 | 0.942658 | 0.1321971E-01 | 0.5545048E-01 | 0.2324737E-02 | 0.9184969E+00 | -0.1377998E+01 | 0.1136387E-01 | -0.8865131E-02 | 0.2498744E-02 |
| 39 | 1.258371 | -1.033058 | 2.183943 | 0.3604257E-01 | 0.1496102E+00 | 0.2891394E-01 | 0.1811388E+01 | -0.3119735E+01 | 0.3622679E-01 | -0.3505103E-01 | 0.1175761E-02 |
| 50 | -2.132668 | -1.108747 | -1.121956 | 0.3718818E-01 | 0.1569371E+00 | 0.3239456E-01 | 0.1819264E+01 | -0.3449986E+01 | 0.3805244E-01 | -0.3687059E-01 | 0.1181844E-02 |
| 59 | 1.169682 | 2.159095 | -1.289671 | 0.3681985E-01 | 0.1544966E+00 | 0.3092212E-01 | 0.1817597E+01 | -0.3189756E+01 | 0.3744995E-01 | -0.3627576E-01 | 0.1174191E-02 |
| 65 | -0.706285 | 1.061086 | -1.017669 | 0.1341993E-01 | 0.5707985E-01 | 0.2380256E-02 | 0.9149155E+00 | -0.1343110E+01 | 0.1168928E-01 | -0.9108590E-02 | 0.2580686E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 36 | 1 | 2 | 1.986796 | 1.987759 | 23 |
| 2 | 42 | 1 | 13 | 2.097117 | 2.097657 | 25 |
| 3 | 33 | 1 | 24 | 1.742048 | 1.742074 | 21 |
| 4 | 31 | 1 | 26 | 1.953370 | 1.954075 | 23 |
| 5 | 35 | 1 | 28 | 1.745528 | 1.745561 | 20 |
| 6 | 48 | 2 | 11 | 1.917733 | 1.918190 | 23 |
| 7 | 38 | 3 | 4 | 1.738811 | 1.738870 | 22 |
| 8 | 60 | 3 | 15 | 2.263630 | 2.264446 | 27 |
| 9 | 66 | 3 | 21 | 1.927452 | 1.927936 | 23 |
| 10 | 58 | 3 | 22 | 1.751041 | 1.751067 | 21 |
| 11 | 57 | 3 | 23 | 1.916246 | 1.916675 | 23 |
| 12 | 69 | 5 | 9 | 1.746663 | 1.746711 | 23 |
| 13 | 62 | 6 | 7 | 1.745450 | 1.745490 | 24 |
| 14 | 43 | 6 | 15 | 2.093792 | 2.094337 | 25 |
| 15 | 63 | 6 | 20 | 1.957261 | 1.957952 | 23 |
| 16 | 44 | 6 | 21 | 1.978546 | 1.979495 | 23 |
| 17 | 45 | 6 | 27 | 1.742517 | 1.742542 | 21 |
| 18 | 30 | 8 | 10 | 1.928127 | 1.928612 | 23 |
| 19 | 32 | 8 | 12 | 1.738881 | 1.738935 | 21 |
| 20 | 68 | 8 | 14 | 2.247486 | 2.248278 | 26 |
| 21 | 47 | 8 | 18 | 1.751707 | 1.751738 | 21 |
| 22 | 54 | 8 | 26 | 1.917885 | 1.918335 | 23 |
| 23 | 55 | 9 | 10 | 1.978906 | 1.979855 | 23 |
| 24 | 51 | 9 | 14 | 2.098142 | 2.098690 | 25 |
| 25 | 46 | 9 | 19 | 1.740912 | 1.740943 | 21 |
| 26 | 56 | 9 | 23 | 1.957159 | 1.957870 | 23 |
| 27 | 61 | 11 | 13 | 2.284070 | 2.284936 | 27 |
| 28 | 40 | 11 | 20 | 1.913348 | 1.913804 | 23 |
| 29 | 41 | 11 | 25 | 1.751195 | 1.751216 | 21 |
| 30 | 49 | 11 | 29 | 1.739937 | 1.739991 | 22 |
| 31 | 64 | 13 | 17 | 1.706247 | 1.706343 | 21 |
| 32 | 52 | 14 | 17 | 1.707488 | 1.707574 | 22 |
| 33 | 53 | 15 | 17 | 1.707197 | 1.707302 | 21 |
| 34 | 67 | 16 | 17 | 1.572369 | 1.572369 | 19 |
Timing
| Factor | |
|---|---|
| Cpu | 15292.36 |
| System | 487.84 |
| Elapsed | 16228.13 |
Report data
This HTML file
