GENERAL INFO
| Title: | /VMo V00Mo06O21-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/116144 |
| 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 | 0.32 |
| System | 0.02 |
| Elapsed | 0.37 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.68 |
| System | 0.02 |
| Elapsed | 0.73 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.42 |
| System | 0.02 |
| Elapsed | 0.47 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -151.6808 | eV |
| Kinetic Energy | 227.6847 | eV |
| Coulomb (Steric+OrbInt) Energy | -95.0791 | eV |
| XC Energy | -189.4408 | eV |
| Solvation | -33.6368 | eV |
| Total Bonding Energy | -242.1528 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000047535 |
| Orthogonalized Fragments: | 0.00021994549078 |
| SCF: | 0.00010420222464 |
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 |
|---|---|---|---|
| -2.67114427 | -2.19805198 | -0.24014436 | 3.46758036 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -50.25139571 | -28.55678118 | -8.76947163 | -80.77028930 | 15.24132659 | 131.02168501 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.057362 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.347 | 38.390 | 137.102 | 221.839 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 67.185 | 68.963 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 109.493 | 115.455 | |
| G (kJ.mol-1 // kcal.mol-1) | -23349.9 // -5580.8 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | 4.154483 | -1.945089 | 0.822748 |
| O | -2.688912 | -0.144197 | 0.692013 |
| O | 0.022841 | 4.980554 | 0.673101 |
| O | 0.001463 | -5.282157 | 1.172277 |
| O | 1.948202 | -1.643924 | -1.486463 |
| O | -3.768984 | 2.419080 | 1.059685 |
| O | 1.672349 | 2.764923 | 0.460010 |
| O | 0.584725 | 3.821858 | -1.910016 |
| O | -2.081637 | -3.945792 | -0.179108 |
| O | 1.552184 | -3.011216 | 0.775830 |
| O | 3.219622 | 0.333811 | -0.580717 |
| O | -3.997372 | -2.558445 | 1.368528 |
| O | 4.303987 | 2.104757 | 1.547133 |
| O | 4.119425 | 3.026438 | -1.150607 |
| O | -1.960368 | 3.548383 | -0.721068 |
| O | 0.434777 | -4.108323 | -1.475591 |
| O | -3.387825 | -1.862093 | -1.384733 |
| O | -3.288126 | 1.328216 | -1.602599 |
| O | -0.846757 | -2.060968 | 0.753779 |
| O | 1.924611 | -0.374539 | 1.694516 |
| O | -0.694123 | 1.722687 | 0.339538 |
| Mo | -0.126920 | 3.536419 | -0.326446 |
| Mo | -0.206243 | -3.856495 | 0.160191 |
| Mo | -2.747411 | -2.042803 | 0.242801 |
| Mo | 3.322846 | 2.049091 | 0.080984 |
| Mo | 2.520634 | -1.433268 | 0.427734 |
| Mo | -2.604762 | 1.647819 | -0.014071 |
| H | 1.470296 | -2.506267 | -1.579532 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 28 |
| 3,-1 | 32 |
| 3,+1 | 5 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 4.154483 | -1.945089 | 0.822748 | 0.3193416E+03 |
| 2 | -2.688912 | -0.144197 | 0.692013 | 0.3189638E+03 |
| 3 | 0.022841 | 4.980554 | 0.673101 | 0.3193287E+03 |
| 4 | 0.001463 | -5.282157 | 1.172277 | 0.3193404E+03 |
| 5 | 1.948202 | -1.643924 | -1.486463 | 0.3188117E+03 |
| 6 | -3.768984 | 2.419080 | 1.059685 | 0.3193383E+03 |
| 7 | 1.672349 | 2.764923 | 0.460010 | 0.3189938E+03 |
| 8 | 0.584725 | 3.821858 | -1.910016 | 0.3193416E+03 |
| 9 | -2.081637 | -3.945792 | -0.179108 | 0.3190870E+03 |
| 10 | 1.552184 | -3.011216 | 0.775830 | 0.3190049E+03 |
| 11 | 3.219622 | 0.333811 | -0.580717 | 0.3190533E+03 |
| 12 | -3.997372 | -2.558445 | 1.368528 | 0.3193426E+03 |
| 13 | 4.303987 | 2.104757 | 1.547133 | 0.3192978E+03 |
| 14 | 4.119425 | 3.026438 | -1.150607 | 0.3193021E+03 |
| 15 | -1.960368 | 3.548383 | -0.721068 | 0.3191090E+03 |
| 16 | 0.434777 | -4.108323 | -1.475591 | 0.3193141E+03 |
| 17 | -3.387825 | -1.862093 | -1.384733 | 0.3193736E+03 |
| 18 | -3.288126 | 1.328216 | -1.602599 | 0.3193662E+03 |
| 19 | -0.846757 | -2.060968 | 0.753779 | 0.3191607E+03 |
| 20 | 1.924611 | -0.374539 | 1.694516 | 0.3193803E+03 |
| 21 | -0.694123 | 1.722687 | 0.339538 | 0.3191583E+03 |
| 22 | -0.126920 | 3.536419 | -0.326446 | 0.1240650E+06 |
| 23 | -0.206243 | -3.856495 | 0.160191 | 0.1240650E+06 |
| 24 | -2.747411 | -2.042803 | 0.242801 | 0.1240649E+06 |
| 25 | 3.322846 | 2.049091 | 0.080984 | 0.1240654E+06 |
| 26 | 2.520634 | -1.433268 | 0.427734 | 0.1240648E+06 |
| 27 | -2.604762 | 1.647819 | -0.014071 | 0.1240648E+06 |
| 28 | 1.470296 | -2.506267 | -1.579532 | 0.4596786E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 29 | -2.709070 | -1.039817 | 0.467016 | 0.1278008E+00 | 0.5364123E+00 | 0.8971789E+00 | 0.4165532E+01 | 0.9718416E-02 | 0.1825038E+00 | -0.2309045E+00 | -0.4840074E-01 |
| 30 | -3.245017 | -0.260058 | -1.305725 | 0.5552651E-02 | 0.2249819E-01 | 0.7212073E-03 | 0.5332933E+00 | 0.5122649E+01 | 0.4249621E-02 | -0.2874694E-02 | 0.1374927E-02 |
| 32 | -2.642657 | 0.697248 | 0.345954 | 0.1351382E+00 | 0.5757167E+00 | 0.1022542E+01 | 0.4259591E+01 | 0.9688315E-02 | 0.1981327E+00 | -0.2523362E+00 | -0.5420350E-01 |
| 34 | -2.968079 | 1.479278 | -0.864911 | 0.2162986E+00 | 0.7773572E+00 | 0.2441777E+01 | 0.6909000E+01 | 0.2891992E-01 | 0.3533413E+00 | -0.5123432E+00 | -0.1590020E+00 |
| 35 | -1.098836 | 3.530956 | -0.529546 | 0.1629567E+00 | 0.5939444E+00 | 0.1342336E+01 | 0.5640542E+01 | 0.9686034E-01 | 0.2385811E+00 | -0.3286761E+00 | -0.9009499E-01 |
| 38 | 3.394602 | -1.705528 | 0.637922 | 0.2167518E+00 | 0.7718727E+00 | 0.2435638E+01 | 0.6982410E+01 | 0.2310572E-01 | 0.3532093E+00 | -0.5134503E+00 | -0.1602411E+00 |
| 39 | 2.880147 | -0.507597 | -0.090692 | 0.7973702E-01 | 0.3127631E+00 | 0.2967389E+00 | 0.3254600E+01 | 0.3337557E-01 | 0.9454047E-01 | -0.1108902E+00 | -0.1634969E-01 |
| 40 | -2.258141 | 2.634917 | -0.378635 | 0.8735629E-01 | 0.3303202E+00 | 0.3413019E+00 | 0.3587856E+01 | 0.3740903E-01 | 0.1044343E+00 | -0.1262885E+00 | -0.2185420E-01 |
| 41 | -0.046280 | 4.306870 | 0.209901 | 0.2140145E+00 | 0.7664488E+00 | 0.2377280E+01 | 0.6884442E+01 | 0.2306369E-01 | 0.3475987E+00 | -0.5035851E+00 | -0.1559865E+00 |
| 42 | 1.992195 | -2.261498 | 0.595245 | 0.1539718E+00 | 0.6129644E+00 | 0.1276693E+01 | 0.4972558E+01 | 0.3771830E-01 | 0.2291608E+00 | -0.3050805E+00 | -0.7591969E-01 |
| 43 | 0.817376 | 3.129235 | 0.073128 | 0.8624828E-01 | 0.3564571E+00 | 0.3738151E+00 | 0.3254792E+01 | 0.2347273E-01 | 0.1077509E+00 | -0.1263876E+00 | -0.1863665E-01 |
| 44 | -2.387814 | -3.033578 | 0.023160 | 0.1034111E+00 | 0.3854714E+00 | 0.4961009E+00 | 0.4072860E+01 | 0.6072110E-01 | 0.1296607E+00 | -0.1629535E+00 | -0.3329285E-01 |
| 46 | -1.197845 | -3.890557 | -0.013581 | 0.1502370E+00 | 0.5527165E+00 | 0.1131425E+01 | 0.5293449E+01 | 0.9664332E-01 | 0.2140268E+00 | -0.2898744E+00 | -0.7584765E-01 |
| 47 | -1.745641 | -2.062194 | 0.507528 | 0.1326595E+00 | 0.4544929E+00 | 0.8003394E+00 | 0.5231785E+01 | 0.8088525E-01 | 0.1748242E+00 | -0.2360252E+00 | -0.6120097E-01 |
| 48 | 2.210383 | -1.557742 | -0.570713 | 0.1191598E+00 | 0.4197299E+00 | 0.6521939E+00 | 0.4737247E+01 | 0.1440021E+00 | 0.1528035E+00 | -0.2006745E+00 | -0.4787102E-01 |
| 49 | -3.086934 | -1.947954 | -0.628693 | 0.2163282E+00 | 0.7837705E+00 | 0.2458128E+01 | 0.6854032E+01 | 0.3131444E-01 | 0.3544613E+00 | -0.5129799E+00 | -0.1585186E+00 |
| 50 | -3.414445 | -2.319701 | 0.845201 | 0.2157564E+00 | 0.7723429E+00 | 0.2416712E+01 | 0.6924828E+01 | 0.2630380E-01 | 0.3515714E+00 | -0.5100571E+00 | -0.1584857E+00 |
| 51 | 0.137187 | -3.988378 | -0.712960 | 0.2079678E+00 | 0.7429305E+00 | 0.2225400E+01 | 0.6771088E+01 | 0.1997612E-01 | 0.3334237E+00 | -0.4811149E+00 | -0.1476911E+00 |
| 52 | -0.426087 | 2.584762 | 0.023467 | 0.1173253E+00 | 0.4155785E+00 | 0.6243413E+00 | 0.4662433E+01 | 0.8801678E-01 | 0.1499967E+00 | -0.1960988E+00 | -0.4610208E-01 |
| 53 | 0.254396 | 3.686954 | -1.173150 | 0.2157888E+00 | 0.7716946E+00 | 0.2417515E+01 | 0.6932383E+01 | 0.2409985E-01 | 0.3515192E+00 | -0.5101147E+00 | -0.1585955E+00 |
| 54 | 2.200880 | -0.863639 | 1.102119 | 0.2182567E+00 | 0.7865248E+00 | 0.2495174E+01 | 0.6931808E+01 | 0.2540667E-01 | 0.3582558E+00 | -0.5198804E+00 | -0.1616246E+00 |
| 55 | 3.847940 | 2.078841 | 0.863521 | 0.2122595E+00 | 0.7600318E+00 | 0.2327038E+01 | 0.6847941E+01 | 0.2944588E-02 | 0.3435325E+00 | -0.4970571E+00 | -0.1535246E+00 |
| 56 | -0.546680 | -2.914278 | 0.473060 | 0.1235081E+00 | 0.4240497E+00 | 0.6826641E+00 | 0.4977624E+01 | 0.8981508E-01 | 0.1586233E+00 | -0.2112341E+00 | -0.5261086E-01 |
| 57 | 2.444049 | 2.429579 | 0.268336 | 0.1703257E+00 | 0.6846732E+00 | 0.1580972E+01 | 0.5267406E+01 | 0.3413277E-01 | 0.2643810E+00 | -0.3575938E+00 | -0.9321273E-01 |
| 58 | 0.709701 | -3.397392 | 0.477332 | 0.1028145E+00 | 0.4146491E+00 | 0.5342205E+00 | 0.3749930E+01 | 0.1706489E-01 | 0.1338959E+00 | -0.1641295E+00 | -0.3023363E-01 |
| 59 | -1.596778 | 1.698812 | 0.166964 | 0.1398017E+00 | 0.4833868E+00 | 0.9049278E+00 | 0.5368328E+01 | 0.7094064E-01 | 0.1886886E+00 | -0.2565305E+00 | -0.6784189E-01 |
| 60 | 3.263667 | 1.133633 | -0.254706 | 0.1731780E+00 | 0.6541358E+00 | 0.1562173E+01 | 0.5668043E+01 | 0.4692648E-01 | 0.2635089E+00 | -0.3634838E+00 | -0.9997492E-01 |
| 61 | -3.225716 | 2.062216 | 0.559686 | 0.2146533E+00 | 0.7673448E+00 | 0.2388226E+01 | 0.6910643E+01 | 0.2483313E-01 | 0.3488427E+00 | -0.5058492E+00 | -0.1570065E+00 |
| 62 | -0.095258 | -4.616802 | 0.703432 | 0.2149604E+00 | 0.7747780E+00 | 0.2411865E+01 | 0.6860670E+01 | 0.2699586E-01 | 0.3506087E+00 | -0.5075229E+00 | -0.1569142E+00 |
| 63 | 1.089253 | -3.052007 | -1.505483 | 0.2849814E-01 | 0.9029541E-01 | 0.3023086E-01 | 0.2029123E+01 | 0.5947704E-01 | 0.2268342E-01 | -0.2279299E-01 | -0.1095703E-03 |
| 64 | 1.580316 | -2.309648 | -1.555332 | 0.3281879E+00 | -0.1623482E+01 | 0.5831814E+01 | -0.6627806E+01 | 0.7706035E-02 | 0.1777582E+00 | -0.7613869E+00 | -0.5836288E+00 |
| 65 | 3.749087 | 2.571783 | -0.575732 | 0.2133365E+00 | 0.7653529E+00 | 0.2358368E+01 | 0.6857937E+01 | 0.4301430E-02 | 0.3462564E+00 | -0.5011746E+00 | -0.1549182E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 31 | -3.221796 | -0.256697 | -1.241057 | 0.5550950E-02 | 0.2298837E-01 | 0.6801366E-03 | 0.5216556E+00 | -0.6523699E+01 | 0.4331062E-02 | -0.2915032E-02 | 0.1416030E-02 |
| 33 | -1.447539 | 2.565462 | -0.181752 | 0.4318024E-01 | 0.1595664E+00 | 0.3209761E-01 | 0.2295163E+01 | -0.2593991E+01 | 0.4185401E-01 | -0.4381644E-01 | -0.1962423E-02 |
| 36 | 0.843807 | 0.920099 | 0.943514 | 0.2358885E-02 | 0.8248010E-02 | 0.7466070E-04 | 0.3492275E+00 | -0.2259582E+01 | 0.1494686E-02 | -0.9273702E-03 | 0.5673162E-03 |
| 37 | 1.212099 | -2.916780 | -0.706310 | 0.1345121E-01 | 0.5437367E-01 | 0.2341651E-02 | 0.9641844E+00 | -0.1436280E+01 | 0.1124671E-01 | -0.8899993E-02 | 0.2346712E-02 |
| 45 | -1.541741 | -2.944116 | 0.261322 | 0.4479466E-01 | 0.1693874E+00 | 0.3697804E-01 | 0.2298489E+01 | -0.2817866E+01 | 0.4445353E-01 | -0.4656020E-01 | -0.2106677E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 38 | 1 | 10 | 1.757117 | 1.757164 | 21 |
| 2 | 41 | 2 | 5 | 1.762682 | 1.762722 | 21 |
| 3 | 43 | 2 | 13 | 2.109761 | 2.110266 | 25 |
| 4 | 53 | 2 | 14 | 1.759434 | 1.759474 | 21 |
| 5 | 35 | 2 | 21 | 1.875474 | 1.875764 | 23 |
| 6 | 52 | 2 | 27 | 2.013672 | 2.013696 | 23 |
| 7 | 29 | 3 | 6 | 1.951901 | 1.952252 | 23 |
| 8 | 32 | 3 | 12 | 1.927942 | 1.928262 | 23 |
| 9 | 62 | 4 | 7 | 1.760674 | 1.760708 | 21 |
| 10 | 46 | 4 | 15 | 1.907932 | 1.908292 | 23 |
| 11 | 58 | 4 | 16 | 2.045867 | 2.046473 | 24 |
| 12 | 51 | 4 | 22 | 1.774854 | 1.774889 | 21 |
| 13 | 56 | 4 | 25 | 1.996628 | 1.996743 | 23 |
| 14 | 44 | 6 | 15 | 2.059765 | 2.060138 | 25 |
| 15 | 50 | 6 | 18 | 1.759417 | 1.759448 | 21 |
| 16 | 49 | 6 | 23 | 1.758310 | 1.758388 | 22 |
| 17 | 47 | 6 | 25 | 1.968226 | 1.968465 | 23 |
| 18 | 57 | 8 | 13 | 1.838536 | 1.838870 | 22 |
| 19 | 60 | 8 | 17 | 1.841383 | 1.841864 | 22 |
| 20 | 55 | 8 | 19 | 1.765030 | 1.765056 | 21 |
| 21 | 65 | 8 | 20 | 1.762544 | 1.762580 | 21 |
| 22 | 48 | 9 | 10 | 2.009030 | 2.009515 | 23 |
| 23 | 64 | 9 | 28 | 0.990299 | 0.990432 | 18 |
| 24 | 42 | 10 | 16 | 1.883875 | 1.884690 | 23 |
| 25 | 39 | 10 | 17 | 2.151307 | 2.151623 | 25 |
| 26 | 54 | 10 | 26 | 1.755246 | 1.755358 | 21 |
| 27 | 61 | 11 | 12 | 1.761592 | 1.761643 | 21 |
| 28 | 40 | 12 | 21 | 2.127729 | 2.128058 | 25 |
| 29 | 34 | 12 | 24 | 1.758565 | 1.758630 | 21 |
| 30 | 59 | 12 | 27 | 1.944528 | 1.944788 | 23 |
| 31 | 63 | 22 | 28 | 1.910416 | 1.915972 | 24 |
| 32 | 30 | 23 | 24 | 3.199293 | 3.235646 | 35 |
Timing
| Factor | |
|---|---|
| Cpu | 9903.09 |
| System | 1259.94 |
| Elapsed | 11566.37 |
Report data
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