GENERAL INFO
| Title: | /SiMo Si00Mo06O21-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114633 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2Mo6O21 |
| 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 | 0.35 |
| System | 0.02 |
| Elapsed | 0.40 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.73 |
| System | 0.04 |
| 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 | -156.0277 | eV |
| Kinetic Energy | 227.6249 | eV |
| Coulomb (Steric+OrbInt) Energy | -105.6669 | eV |
| XC Energy | -186.2298 | eV |
| Solvation | -21.8616 | eV |
| Total Bonding Energy | -242.1610 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000047563 |
| Orthogonalized Fragments: | 0.00022537349505 |
| SCF: | 0.00010834584122 |
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 |
|---|---|---|---|
| -7.38627380 | -2.16975518 | -1.61201854 | 7.86533420 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -50.64728861 | -25.45773275 | -6.15380184 | -39.45476184 | 11.99667710 | 90.10205045 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.357080 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.350 | 38.220 | 136.510 | 221.081 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 74.271 | 76.049 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 111.658 | 117.619 | |
| G (kJ.mol-1 // kcal.mol-1) | -23320.1 // -5573.6 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | 4.169246 | -2.134210 | 0.592194 |
| O | -2.759754 | -0.066205 | 1.001845 |
| O | -0.076347 | 4.778060 | -0.071846 |
| O | -0.130157 | -5.198186 | -0.089026 |
| O | 1.987019 | -1.037057 | -1.524013 |
| O | -4.013783 | 2.199061 | 0.005979 |
| O | 1.587610 | 2.659579 | 0.746347 |
| O | 1.060686 | 2.957450 | -1.984602 |
| O | -2.219038 | -3.322996 | -0.464354 |
| O | 1.488125 | -2.921305 | 0.303144 |
| O | 3.541549 | 0.470420 | -0.218591 |
| O | -3.264220 | -2.501527 | 2.452962 |
| O | 4.071181 | 2.074754 | 2.204216 |
| O | 4.274089 | 3.260246 | -0.365556 |
| O | -1.678822 | 2.889717 | -1.449082 |
| O | 0.100987 | -3.093592 | -2.053618 |
| O | -4.354079 | -2.074774 | -0.143447 |
| O | -2.754913 | 0.285553 | -1.771745 |
| O | -0.834319 | -2.119292 | 1.065562 |
| O | 2.060775 | -0.592315 | 1.801961 |
| O | -0.801102 | 1.627791 | 0.475920 |
| Mo | 0.074651 | 3.100031 | -0.545867 |
| Mo | -0.294898 | -3.480406 | -0.376447 |
| Mo | -2.707893 | -1.897893 | 0.921713 |
| Mo | 3.365942 | 2.106685 | 0.595873 |
| Mo | 2.608902 | -1.377237 | 0.334334 |
| Mo | -2.509579 | 1.433758 | -0.472496 |
| H | 1.350476 | -1.743127 | -1.807210 |
| H | -4.163081 | -2.633709 | -0.925059 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 29 |
| 3,-1 | 32 |
| 3,+1 | 3 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 4.169246 | -2.134210 | 0.592194 | 0.3193706E+03 |
| 2 | -2.759754 | -0.066205 | 1.001845 | 0.3190990E+03 |
| 3 | -0.076347 | 4.778060 | -0.071846 | 0.3193889E+03 |
| 4 | -0.130157 | -5.198186 | -0.089026 | 0.3193803E+03 |
| 5 | 1.987019 | -1.037057 | -1.524013 | 0.3188229E+03 |
| 6 | -4.013783 | 2.199061 | 0.005979 | 0.3193801E+03 |
| 7 | 1.587610 | 2.659579 | 0.746347 | 0.3189816E+03 |
| 8 | 1.060686 | 2.957450 | -1.984602 | 0.3194045E+03 |
| 9 | -2.219038 | -3.322996 | -0.464354 | 0.3191070E+03 |
| 10 | 1.488125 | -2.921305 | 0.303144 | 0.3189879E+03 |
| 11 | 3.541549 | 0.470420 | -0.218591 | 0.3190618E+03 |
| 12 | -3.264220 | -2.501527 | 2.452962 | 0.3194114E+03 |
| 13 | 4.071181 | 2.074754 | 2.204216 | 0.3193361E+03 |
| 14 | 4.274089 | 3.260246 | -0.365556 | 0.3193379E+03 |
| 15 | -1.678822 | 2.889717 | -1.449082 | 0.3190931E+03 |
| 16 | 0.100987 | -3.093592 | -2.053618 | 0.3193495E+03 |
| 17 | -4.354079 | -2.074774 | -0.143447 | 0.3188200E+03 |
| 18 | -2.754913 | 0.285553 | -1.771745 | 0.3194056E+03 |
| 19 | -0.834319 | -2.119292 | 1.065562 | 0.3191773E+03 |
| 20 | 2.060775 | -0.592315 | 1.801961 | 0.3193996E+03 |
| 21 | -0.801102 | 1.627791 | 0.475920 | 0.3191643E+03 |
| 22 | 0.074651 | 3.100031 | -0.545867 | 0.1240648E+06 |
| 23 | -0.294898 | -3.480406 | -0.376447 | 0.1240650E+06 |
| 24 | -2.707893 | -1.897893 | 0.921713 | 0.1240650E+06 |
| 25 | 3.365942 | 2.106685 | 0.595873 | 0.1240653E+06 |
| 26 | 2.608902 | -1.377237 | 0.334334 | 0.1240648E+06 |
| 27 | -2.509579 | 1.433758 | -0.472496 | 0.1240647E+06 |
| 28 | 1.350476 | -1.743127 | -1.807210 | 0.4561069E+00 |
| 29 | -4.163081 | -2.633709 | -0.925059 | 0.4675769E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 30 | -1.308534 | -3.384911 | -0.409028 | 0.1431818E+00 | 0.5064180E+00 | 0.9904808E+00 | 0.5332330E+01 | 0.9352594E-01 | 0.1969192E+00 | -0.2672338E+00 | -0.7031465E-01 |
| 32 | -1.717109 | -2.029505 | 0.981427 | 0.1580118E+00 | 0.5489603E+00 | 0.1212489E+01 | 0.5797240E+01 | 0.9040884E-01 | 0.2240957E+00 | -0.3109512E+00 | -0.8685558E-01 |
| 33 | -0.578198 | -2.767609 | 0.376186 | 0.1056930E+00 | 0.3795926E+00 | 0.5019972E+00 | 0.4289161E+01 | 0.8357848E-01 | 0.1311043E+00 | -0.1673105E+00 | -0.3620618E-01 |
| 34 | 1.496424 | -1.583693 | -1.739812 | 0.3258451E+00 | -0.1617446E+01 | 0.5769423E+01 | -0.6573581E+01 | 0.7301277E-02 | 0.1734429E+00 | -0.7512472E+00 | -0.5778044E+00 |
| 36 | -3.557870 | -2.006980 | 0.342354 | 0.1297224E+00 | 0.4711151E+00 | 0.8159812E+00 | 0.4862328E+01 | 0.1321533E+00 | 0.1739657E+00 | -0.2301526E+00 | -0.5618692E-01 |
| 37 | -2.731846 | -0.924265 | 0.945215 | 0.1748699E+00 | 0.6862797E+00 | 0.1650550E+01 | 0.5490820E+01 | 0.5854884E-01 | 0.2713899E+00 | -0.3712098E+00 | -0.9981994E-01 |
| 38 | -2.631751 | 0.641735 | 0.288340 | 0.8592459E-01 | 0.3451220E+00 | 0.3605401E+00 | 0.3340691E+01 | 0.2984157E-01 | 0.1055597E+00 | -0.1248390E+00 | -0.1927925E-01 |
| 39 | -2.639510 | 0.818156 | -1.166469 | 0.2205029E+00 | 0.7930192E+00 | 0.2541752E+01 | 0.6993374E+01 | 0.3144685E-01 | 0.3632482E+00 | -0.5282416E+00 | -0.1649934E+00 |
| 40 | 0.875103 | 2.863373 | 0.121406 | 0.1040430E+00 | 0.4220560E+00 | 0.5550229E+00 | 0.3757777E+01 | 0.2452423E-01 | 0.1364257E+00 | -0.1673374E+00 | -0.3091169E-01 |
| 41 | 2.269171 | -1.214648 | -0.639347 | 0.1249718E+00 | 0.4385472E+00 | 0.7227603E+00 | 0.4908517E+01 | 0.1453311E+00 | 0.1627835E+00 | -0.2159303E+00 | -0.5314674E-01 |
| 42 | 3.086443 | -0.408588 | 0.053030 | 0.8119921E-01 | 0.3199506E+00 | 0.3107179E+00 | 0.3279316E+01 | 0.3384242E-01 | 0.9704256E-01 | -0.1140975E+00 | -0.1705491E-01 |
| 43 | -0.390714 | 2.324877 | -0.013007 | 0.1235083E+00 | 0.4334510E+00 | 0.6915779E+00 | 0.4869677E+01 | 0.8338558E-01 | 0.1601904E+00 | -0.2120181E+00 | -0.5182768E-01 |
| 45 | -0.849454 | 2.979208 | -1.012659 | 0.1242685E+00 | 0.4621881E+00 | 0.7484506E+00 | 0.4613844E+01 | 0.7647906E-01 | 0.1658840E+00 | -0.2162210E+00 | -0.5033700E-01 |
| 46 | 3.450520 | 1.231574 | 0.175539 | 0.1750608E+00 | 0.6649615E+00 | 0.1606666E+01 | 0.5677166E+01 | 0.5391767E-01 | 0.2681226E+00 | -0.3700048E+00 | -0.1018822E+00 |
| 47 | -2.449951 | -2.638365 | 0.192194 | 0.1089071E+00 | 0.3753580E+00 | 0.5151538E+00 | 0.4559612E+01 | 0.7900627E-01 | 0.1338716E+00 | -0.1739037E+00 | -0.4003211E-01 |
| 48 | -0.207160 | -4.399209 | -0.221014 | 0.2212484E+00 | 0.7873956E+00 | 0.2546117E+01 | 0.7083051E+01 | 0.2611200E-01 | 0.3636144E+00 | -0.5303799E+00 | -0.1667655E+00 |
| 49 | 2.423443 | 2.399807 | 0.659732 | 0.1587909E+00 | 0.6325127E+00 | 0.1352096E+01 | 0.5072862E+01 | 0.3832939E-01 | 0.2391125E+00 | -0.3200969E+00 | -0.8098434E-01 |
| 50 | 3.744424 | 2.089768 | 1.455102 | 0.2170022E+00 | 0.7731784E+00 | 0.2434912E+01 | 0.6984043E+01 | 0.4174593E-02 | 0.3538594E+00 | -0.5144242E+00 | -0.1605648E+00 |
| 51 | 3.852008 | 2.723896 | 0.083297 | 0.2176681E+00 | 0.7759124E+00 | 0.2453041E+01 | 0.6995066E+01 | 0.5014410E-02 | 0.3554670E+00 | -0.5169559E+00 | -0.1614889E+00 |
| 52 | -0.082222 | -3.270723 | -1.271384 | 0.2123284E+00 | 0.7631500E+00 | 0.2348603E+01 | 0.6823652E+01 | 0.2308390E-01 | 0.3441696E+00 | -0.4975516E+00 | -0.1533821E+00 |
| 53 | 0.602090 | 3.020785 | -1.315407 | 0.2209607E+00 | 0.8019993E+00 | 0.2578929E+01 | 0.6939013E+01 | 0.3184111E-01 | 0.3655450E+00 | -0.5305903E+00 | -0.1650452E+00 |
| 54 | 3.444276 | -1.780392 | 0.471161 | 0.2189866E+00 | 0.7822040E+00 | 0.2496005E+01 | 0.7008993E+01 | 0.2767514E-01 | 0.3588032E+00 | -0.5220555E+00 | -0.1632522E+00 |
| 55 | 0.636977 | -3.168335 | -0.019383 | 0.1181670E+00 | 0.4772368E+00 | 0.7257725E+00 | 0.4108716E+01 | 0.4372202E-02 | 0.1612407E+00 | -0.2031723E+00 | -0.4193153E-01 |
| 56 | 0.908190 | -2.210815 | -1.855054 | 0.3155869E-01 | 0.9930834E-01 | 0.3897874E-01 | 0.2186884E+01 | 0.4276300E-01 | 0.2560038E-01 | -0.2637368E-01 | -0.7732967E-03 |
| 57 | -2.063347 | 2.200448 | -0.979436 | 0.1382795E+00 | 0.5134614E+00 | 0.9486592E+00 | 0.4962513E+01 | 0.8229915E-01 | 0.1917460E+00 | -0.2551267E+00 | -0.6338066E-01 |
| 58 | -0.006837 | 3.997440 | -0.290833 | 0.2208993E+00 | 0.7916094E+00 | 0.2549138E+01 | 0.7026832E+01 | 0.2946139E-01 | 0.3637060E+00 | -0.5295097E+00 | -0.1658037E+00 |
| 59 | -1.608588 | 1.539751 | 0.025831 | 0.1332835E+00 | 0.4663600E+00 | 0.8202181E+00 | 0.5138693E+01 | 0.8256975E-01 | 0.1775800E+00 | -0.2385701E+00 | -0.6099004E-01 |
| 60 | -4.205154 | -2.506613 | -0.747186 | 0.3363384E+00 | -0.1716878E+01 | 0.6354211E+01 | -0.6528815E+01 | 0.8416741E-02 | 0.1809028E+00 | -0.7910251E+00 | -0.6101223E+00 |
| 61 | -3.313351 | 1.842847 | -0.214039 | 0.2186741E+00 | 0.7891369E+00 | 0.2505410E+01 | 0.6930901E+01 | 0.3162775E-01 | 0.3594157E+00 | -0.5215472E+00 | -0.1621315E+00 |
| 62 | 2.001960 | -2.181235 | 0.305311 | 0.1436551E+00 | 0.5838645E+00 | 0.1119672E+01 | 0.4650533E+01 | 0.3390408E-01 | 0.2104475E+00 | -0.2749288E+00 | -0.6448134E-01 |
| 63 | -3.005527 | -2.222822 | 1.740998 | 0.2281561E+00 | 0.7871449E+00 | 0.2657540E+01 | 0.7457820E+01 | 0.9559851E-02 | 0.3757902E+00 | -0.5547942E+00 | -0.1790040E+00 |
| 64 | 2.315396 | -0.953745 | 1.117436 | 0.2199842E+00 | 0.7916690E+00 | 0.2535137E+01 | 0.6977857E+01 | 0.2943662E-01 | 0.3621179E+00 | -0.5263185E+00 | -0.1642006E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 31 | -1.474368 | -2.741101 | 0.270285 | 0.4650265E-01 | 0.1851167E+00 | 0.4663136E-01 | 0.2238534E+01 | -0.3647189E+01 | 0.4811904E-01 | -0.4995890E-01 | -0.1839859E-02 |
| 35 | 1.113501 | -2.352376 | -1.050166 | 0.1359628E-01 | 0.5668308E-01 | 0.2583596E-02 | 0.9415854E+00 | -0.1452372E+01 | 0.1167101E-01 | -0.9171253E-02 | 0.2499758E-02 |
| 44 | -1.192512 | 2.285757 | -0.492413 | 0.4517632E-01 | 0.1640166E+00 | 0.3453284E-01 | 0.2407558E+01 | -0.2682595E+01 | 0.4378941E-01 | -0.4657467E-01 | -0.2785264E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 54 | 1 | 10 | 1.753331 | 1.753386 | 21 |
| 2 | 58 | 2 | 5 | 1.750222 | 1.750245 | 20 |
| 3 | 40 | 2 | 13 | 2.037856 | 2.038248 | 24 |
| 4 | 53 | 2 | 14 | 1.750015 | 1.750067 | 21 |
| 5 | 45 | 2 | 21 | 1.983607 | 1.983956 | 23 |
| 6 | 43 | 2 | 27 | 1.994613 | 1.994793 | 24 |
| 7 | 37 | 3 | 6 | 1.834173 | 1.834716 | 22 |
| 8 | 38 | 3 | 12 | 2.118056 | 2.118485 | 25 |
| 9 | 48 | 4 | 7 | 1.749433 | 1.749460 | 22 |
| 10 | 30 | 4 | 15 | 1.932568 | 1.933076 | 23 |
| 11 | 55 | 4 | 16 | 1.988368 | 1.989158 | 24 |
| 12 | 52 | 4 | 22 | 1.766141 | 1.766184 | 21 |
| 13 | 33 | 4 | 25 | 2.054993 | 2.055099 | 25 |
| 14 | 47 | 6 | 15 | 2.047213 | 2.047379 | 25 |
| 15 | 63 | 6 | 18 | 1.737411 | 1.737427 | 21 |
| 16 | 36 | 6 | 23 | 1.968701 | 1.970077 | 23 |
| 17 | 32 | 6 | 25 | 1.892086 | 1.892806 | 23 |
| 18 | 49 | 8 | 13 | 1.868368 | 1.868757 | 23 |
| 19 | 46 | 8 | 17 | 1.836178 | 1.836621 | 22 |
| 20 | 50 | 8 | 19 | 1.756460 | 1.756502 | 21 |
| 21 | 51 | 8 | 20 | 1.754930 | 1.754970 | 21 |
| 22 | 41 | 9 | 10 | 1.988948 | 1.989707 | 23 |
| 23 | 34 | 9 | 28 | 0.991929 | 0.992072 | 19 |
| 24 | 62 | 10 | 16 | 1.908209 | 1.908958 | 23 |
| 25 | 42 | 10 | 17 | 2.142287 | 2.142639 | 25 |
| 26 | 64 | 10 | 26 | 1.752278 | 1.752366 | 21 |
| 27 | 61 | 11 | 12 | 1.754211 | 1.754255 | 21 |
| 28 | 57 | 12 | 21 | 1.940024 | 1.940283 | 23 |
| 29 | 39 | 12 | 24 | 1.751175 | 1.751230 | 22 |
| 30 | 59 | 12 | 27 | 1.963679 | 1.963754 | 23 |
| 31 | 56 | 22 | 28 | 1.856258 | 1.860651 | 26 |
| 32 | 60 | 23 | 29 | 0.979697 | 0.979766 | 16 |
Timing
| Factor | |
|---|---|
| Cpu | 6142.07 |
| System | 228.91 |
| Elapsed | 7255.61 |
Report data
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