GENERAL INFO
| Title: | /VMo V01Mo06O22-0H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/116118 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | Mo6O22V |
| 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: | -3 |
| 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 | 0.67 |
| System | 0.03 |
| Elapsed | 0.76 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.62 |
| System | 0.04 |
| Elapsed | 0.69 |
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 | -172.9040 | eV |
| Kinetic Energy | 237.8767 | eV |
| Coulomb (Steric+OrbInt) Energy | -115.3621 | eV |
| XC Energy | -187.3682 | eV |
| Solvation | -11.9130 | eV |
| Total Bonding Energy | -249.6706 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000051738 |
| Orthogonalized Fragments: | 0.00026948129553 |
| SCF: | 0.00010994879824 |
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 |
|---|---|---|---|
| -1.75820931 | -1.88140583 | 0.06418637 | 2.57587029 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 3.08972583 | -39.83163779 | -33.65381991 | -3.05524016 | 45.27137306 | -0.03448567 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.944437 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.552 | 38.482 | 146.168 | 231.202 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 65.845 | 67.623 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 115.482 | 121.444 | |
| G (kJ.mol-1 // kcal.mol-1) | -24092.5 // -5758.3 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | -0.283037 | -2.328040 | 2.886748 |
| Mo | 0.128186 | 2.747431 | -2.209303 |
| Mo | 2.780982 | 2.516542 | -0.313045 |
| Mo | -2.048668 | -2.798721 | -0.466487 |
| Mo | -2.374509 | -0.105253 | -2.307969 |
| Mo | 2.489663 | -0.365446 | 2.041238 |
| O | 1.548705 | -2.094879 | 2.660119 |
| O | 0.247351 | 2.208443 | -3.859259 |
| O | -1.742417 | -0.161418 | -3.925436 |
| O | 4.118742 | 1.776447 | -1.144761 |
| O | -2.856903 | -1.959926 | -2.057909 |
| O | -0.976730 | -3.929361 | -1.230331 |
| O | 0.609115 | -0.201455 | 1.227465 |
| O | -1.507805 | -0.738184 | -0.488487 |
| O | 0.752711 | 1.931870 | -0.373894 |
| O | -1.495667 | 1.481054 | 1.280306 |
| O | -3.472000 | -3.672461 | 0.019536 |
| O | -3.920973 | 0.690233 | -2.359424 |
| O | 2.723672 | 1.364439 | 1.243050 |
| O | 1.927987 | 3.349499 | -1.910201 |
| O | -0.813072 | 4.210968 | -2.186869 |
| O | -1.236628 | 1.389911 | -1.593565 |
| O | -0.987522 | -0.997321 | 3.762022 |
| O | 2.959379 | 0.053472 | 3.664373 |
| O | -1.220861 | -2.675707 | 1.298626 |
| O | 3.356706 | 3.973645 | 0.444712 |
| O | -0.459764 | -3.743202 | 3.889253 |
| O | 3.790520 | -1.228846 | 1.277456 |
| V | -0.531763 | 0.692878 | 0.252456 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 29 |
| 3,+1 | 7 |
| 3,-1 | 35 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -0.283037 | -2.328040 | 2.886748 | 0.1240651E+06 |
| 2 | 0.128186 | 2.747431 | -2.209303 | 0.1240649E+06 |
| 3 | 2.780982 | 2.516542 | -0.313045 | 0.1240649E+06 |
| 4 | -2.048668 | -2.798721 | -0.466487 | 0.1240649E+06 |
| 5 | -2.374509 | -0.105253 | -2.307969 | 0.1240649E+06 |
| 6 | 2.489663 | -0.365446 | 2.041238 | 0.1240648E+06 |
| 7 | 1.548705 | -2.094879 | 2.660119 | 0.3190580E+03 |
| 8 | 0.247351 | 2.208443 | -3.859259 | 0.3194446E+03 |
| 9 | -1.742417 | -0.161418 | -3.925436 | 0.3194539E+03 |
| 10 | 4.118742 | 1.776447 | -1.144761 | 0.3194337E+03 |
| 11 | -2.856903 | -1.959926 | -2.057909 | 0.3190729E+03 |
| 12 | -0.976730 | -3.929361 | -1.230331 | 0.3194481E+03 |
| 13 | 0.609115 | -0.201455 | 1.227465 | 0.3190522E+03 |
| 14 | -1.507805 | -0.738184 | -0.488487 | 0.3188863E+03 |
| 15 | 0.752711 | 1.931870 | -0.373894 | 0.3188940E+03 |
| 16 | -1.495667 | 1.481054 | 1.280306 | 0.3195086E+03 |
| 17 | -3.472000 | -3.672461 | 0.019536 | 0.3194452E+03 |
| 18 | -3.920973 | 0.690233 | -2.359424 | 0.3194248E+03 |
| 19 | 2.723672 | 1.364439 | 1.243050 | 0.3189525E+03 |
| 20 | 1.927987 | 3.349499 | -1.910201 | 0.3190760E+03 |
| 21 | -0.813072 | 4.210968 | -2.186869 | 0.3194195E+03 |
| 22 | -1.236628 | 1.389911 | -1.593565 | 0.3188407E+03 |
| 23 | -0.987522 | -0.997321 | 3.762022 | 0.3194164E+03 |
| 24 | 2.959379 | 0.053472 | 3.664373 | 0.3194391E+03 |
| 25 | -1.220861 | -2.675707 | 1.298626 | 0.3188732E+03 |
| 26 | 3.356706 | 3.973645 | 0.444712 | 0.3194299E+03 |
| 27 | -0.459764 | -3.743202 | 3.889253 | 0.3194006E+03 |
| 28 | 3.790520 | -1.228846 | 1.277456 | 0.3194469E+03 |
| 29 | -0.531763 | 0.692878 | 0.252456 | 0.1070682E+05 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 30 | -2.152291 | -1.443338 | -1.201918 | 0.4078106E-01 | 0.1690329E+00 | 0.3978859E-01 | 0.1969727E+01 | -0.4511080E+01 | 0.4204501E-01 | -0.4183179E-01 | 0.2132120E-03 |
| 35 | -0.623220 | -1.231822 | 0.867391 | 0.7401978E-02 | 0.2970140E-01 | 0.6913269E-03 | 0.6522527E+00 | -0.1427734E+01 | 0.5757434E-02 | -0.4089518E-02 | 0.1667916E-02 |
| 45 | -0.306453 | 1.481008 | -0.800265 | 0.3740161E-01 | 0.1592334E+00 | 0.3230048E-01 | 0.1810213E+01 | -0.2749839E+01 | 0.3854916E-01 | -0.3728997E-01 | 0.1259186E-02 |
| 47 | 1.450517 | 2.602599 | -1.069158 | 0.4124402E-01 | 0.1703930E+00 | 0.3990253E-01 | 0.1991116E+01 | -0.4099139E+01 | 0.4253517E-01 | -0.4247209E-01 | 0.6307484E-04 |
| 53 | 1.361615 | 1.026372 | 0.679667 | 0.1152944E-01 | 0.5366296E-01 | 0.1966088E-02 | 0.7555893E+00 | -0.1276081E+01 | 0.1063329E-01 | -0.7850843E-02 | 0.2782448E-02 |
| 55 | -1.228818 | 0.404420 | -0.856603 | 0.3679600E-01 | 0.1566320E+00 | 0.3110006E-01 | 0.1790882E+01 | -0.2744003E+01 | 0.3779322E-01 | -0.3642845E-01 | 0.1364771E-02 |
| 56 | -0.847003 | 1.097102 | -3.420128 | 0.5970540E-02 | 0.2567312E-01 | 0.6919713E-03 | 0.5274207E+00 | -0.2020447E+01 | 0.4843043E-02 | -0.3267805E-02 | 0.1575238E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 31 | -2.033953 | -0.136250 | -3.173129 | 0.2277091E+00 | 0.8227335E+00 | 0.2748163E+01 | 0.7111935E+01 | 0.3668455E-01 | 0.3809234E+00 | -0.5561634E+00 | -0.1752400E+00 |
| 32 | -1.919598 | -0.427693 | -1.360531 | 0.9250252E-01 | 0.3363727E+00 | 0.3758137E+00 | 0.3875981E+01 | 0.9203577E-01 | 0.1103861E+00 | -0.1366789E+00 | -0.2629287E-01 |
| 33 | -1.769733 | 0.675605 | -1.942268 | 0.1128142E+00 | 0.4402044E+00 | 0.6372233E+00 | 0.4123175E+01 | 0.6583220E-01 | 0.1489940E+00 | -0.1879370E+00 | -0.3894295E-01 |
| 34 | -0.777259 | -2.505838 | 2.044330 | 0.1507142E+00 | 0.6488010E+00 | 0.1302280E+01 | 0.4533413E+01 | 0.6353877E-02 | 0.2306870E+00 | -0.2991737E+00 | -0.6848670E-01 |
| 36 | -0.378438 | -3.084043 | 3.424297 | 0.2242865E+00 | 0.7945795E+00 | 0.2606885E+01 | 0.7180385E+01 | 0.9208233E-02 | 0.3701544E+00 | -0.5416638E+00 | -0.1715095E+00 |
| 37 | -1.611835 | -2.723734 | 0.462685 | 0.1242933E+00 | 0.5382861E+00 | 0.8773803E+00 | 0.3962900E+01 | 0.6325693E-02 | 0.1785966E+00 | -0.2226217E+00 | -0.4402508E-01 |
| 38 | -0.660048 | -1.616174 | 3.356283 | 0.2255463E+00 | 0.8007311E+00 | 0.2654082E+01 | 0.7192047E+01 | 0.1462880E-02 | 0.3734092E+00 | -0.5466356E+00 | -0.1732264E+00 |
| 39 | 0.065491 | 0.249655 | 0.747465 | 0.1690179E+00 | 0.7687815E+00 | 0.2069738E+01 | 0.4631246E+01 | 0.1670341E-01 | 0.2764809E+00 | -0.3607665E+00 | -0.8428556E-01 |
| 40 | 1.972609 | -1.258418 | 2.360887 | 0.9918537E-01 | 0.3890833E+00 | 0.4811227E+00 | 0.3764003E+01 | 0.2968899E-01 | 0.1258685E+00 | -0.1544661E+00 | -0.2859767E-01 |
| 41 | 2.602296 | 0.542015 | 1.604592 | 0.1376162E+00 | 0.5793439E+00 | 0.1053171E+01 | 0.4363076E+01 | 0.1296642E-01 | 0.2018791E+00 | -0.2589221E+00 | -0.5704308E-01 |
| 42 | 2.739387 | 1.896752 | 0.497872 | 0.1319848E+00 | 0.5491302E+00 | 0.9557460E+00 | 0.4293496E+01 | 0.1588003E-01 | 0.1897587E+00 | -0.2422349E+00 | -0.5247617E-01 |
| 43 | 3.496001 | 2.119139 | -0.759551 | 0.2262798E+00 | 0.8095061E+00 | 0.2694008E+01 | 0.7152691E+01 | 0.2778193E-01 | 0.3761738E+00 | -0.5499710E+00 | -0.1737973E+00 |
| 44 | -1.018559 | -0.031283 | -0.118034 | 0.1199906E+00 | 0.5072113E+00 | 0.9157239E+00 | 0.3965852E+01 | 0.6360176E-01 | 0.1683488E+00 | -0.2098947E+00 | -0.4154593E-01 |
| 46 | 0.118523 | 1.311544 | -0.065213 | 0.1185315E+00 | 0.4927473E+00 | 0.8871779E+00 | 0.3999863E+01 | 0.7358355E-01 | 0.1642463E+00 | -0.2053057E+00 | -0.4105946E-01 |
| 48 | 0.193171 | 2.456107 | -3.091424 | 0.2262904E+00 | 0.8221916E+00 | 0.2721615E+01 | 0.7042882E+01 | 0.3806391E-01 | 0.3783069E+00 | -0.5510659E+00 | -0.1727590E+00 |
| 49 | 0.447417 | 2.316180 | -1.254653 | 0.9436148E-01 | 0.3465361E+00 | 0.3984361E+00 | 0.3889161E+01 | 0.9384803E-01 | 0.1139116E+00 | -0.1411892E+00 | -0.2727760E-01 |
| 50 | 1.505196 | -0.276097 | 1.612798 | 0.9973291E-01 | 0.4009989E+00 | 0.4932777E+00 | 0.3685820E+01 | 0.7486565E-01 | 0.1284169E+00 | -0.1565841E+00 | -0.2816717E-01 |
| 51 | -2.616212 | -1.084144 | -2.159985 | 0.1403525E+00 | 0.5126100E+00 | 0.9752947E+00 | 0.5095570E+01 | 0.8920475E-01 | 0.1942700E+00 | -0.2603875E+00 | -0.6611750E-01 |
| 52 | -1.474458 | -3.404251 | -0.876127 | 0.2295299E+00 | 0.8072124E+00 | 0.2740012E+01 | 0.7345546E+01 | 0.2147759E-01 | 0.3815944E+00 | -0.5613857E+00 | -0.1797913E+00 |
| 54 | 3.185469 | -0.829118 | 1.631612 | 0.2277610E+00 | 0.8106781E+00 | 0.2722853E+01 | 0.7220440E+01 | 0.2956600E-01 | 0.3790069E+00 | -0.5553442E+00 | -0.1763373E+00 |
| 57 | 1.079045 | 3.053682 | -2.035736 | 0.1446329E+00 | 0.5240901E+00 | 0.1033959E+01 | 0.5239849E+01 | 0.9247514E-01 | 0.2017714E+00 | -0.2725203E+00 | -0.7074887E-01 |
| 58 | 3.087927 | 3.297295 | 0.092731 | 0.2263759E+00 | 0.8043969E+00 | 0.2677457E+01 | 0.7203216E+01 | 0.2839481E-01 | 0.3754930E+00 | -0.5498868E+00 | -0.1743938E+00 |
| 59 | -1.762192 | -1.725453 | -0.465940 | 0.8469424E-01 | 0.3300949E+00 | 0.3293682E+00 | 0.3409815E+01 | 0.7047739E-01 | 0.1019143E+00 | -0.1213048E+00 | -0.1939054E-01 |
| 60 | 1.725458 | 2.201925 | -0.336414 | 0.8896246E-01 | 0.3431231E+00 | 0.3637792E+00 | 0.3560475E+01 | 0.7608720E-01 | 0.1080906E+00 | -0.1304003E+00 | -0.2230979E-01 |
| 61 | 2.313380 | 2.943224 | -1.146708 | 0.1204751E+00 | 0.4519774E+00 | 0.7077475E+00 | 0.4480484E+01 | 0.7816332E-01 | 0.1597078E+00 | -0.2064213E+00 | -0.4671346E-01 |
| 62 | -0.582495 | 2.028616 | -1.896397 | 0.1096103E+00 | 0.4282740E+00 | 0.5984063E+00 | 0.4039337E+01 | 0.6484335E-01 | 0.1434600E+00 | -0.1798514E+00 | -0.3639146E-01 |
| 63 | -3.202532 | 0.320899 | -2.334655 | 0.2267867E+00 | 0.8014262E+00 | 0.2672017E+01 | 0.7251794E+01 | 0.2578128E-01 | 0.3757284E+00 | -0.5511003E+00 | -0.1753719E+00 |
| 64 | -0.375958 | 3.530999 | -2.197063 | 0.2265954E+00 | 0.7973463E+00 | 0.2657569E+01 | 0.7278658E+01 | 0.2265354E-01 | 0.3747082E+00 | -0.5500798E+00 | -0.1753716E+00 |
| 65 | 0.684225 | -2.188843 | 2.763110 | 0.1649580E+00 | 0.6271871E+00 | 0.1418912E+01 | 0.5451363E+01 | 0.4868613E-01 | 0.2469905E+00 | -0.3371843E+00 | -0.9019377E-01 |
| 66 | -2.812204 | -3.263876 | -0.205785 | 0.2266529E+00 | 0.8208442E+00 | 0.2729427E+01 | 0.7073286E+01 | 0.3261306E-01 | 0.3787268E+00 | -0.5522425E+00 | -0.1735157E+00 |
| 67 | -0.769791 | 1.038916 | -3.760235 | 0.6205329E-02 | 0.2581483E-01 | 0.1095793E-02 | 0.5593521E+00 | 0.6579557E+00 | 0.4904121E-02 | -0.3354534E-02 | 0.1549587E-02 |
| 68 | -2.465608 | -2.336983 | -1.296411 | 0.1269101E+00 | 0.4734770E+00 | 0.7922462E+00 | 0.4664530E+01 | 0.8188610E-01 | 0.1709356E+00 | -0.2235020E+00 | -0.5256640E-01 |
| 69 | 2.739015 | -0.141719 | 2.911189 | 0.2261987E+00 | 0.8080200E+00 | 0.2686613E+01 | 0.7161566E+01 | 0.3188822E-01 | 0.3757820E+00 | -0.5495590E+00 | -0.1737770E+00 |
| 70 | -0.875529 | 1.030857 | -0.661961 | 0.7085385E-01 | 0.3030859E+00 | 0.2792008E+00 | 0.2758374E+01 | 0.4601864E-01 | 0.8534868E-01 | -0.9492586E-01 | -0.9577189E-02 |
| 71 | -1.032962 | 1.102730 | 0.787578 | 0.2517646E+00 | 0.9881883E+00 | 0.4320614E+01 | 0.6999998E+01 | 0.2522902E-02 | 0.4529196E+00 | -0.6587920E+00 | -0.2058725E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 65 | 1 | 2 | 1.860378 | 1.860795 | 23 |
| 2 | 38 | 1 | 24 | 1.741613 | 1.741653 | 21 |
| 3 | 34 | 1 | 26 | 1.876838 | 1.876955 | 23 |
| 4 | 36 | 1 | 28 | 1.743253 | 1.743319 | 22 |
| 5 | 40 | 2 | 11 | 2.063820 | 2.064775 | 25 |
| 6 | 48 | 3 | 4 | 1.739845 | 1.739887 | 21 |
| 7 | 49 | 3 | 15 | 2.103306 | 2.103483 | 25 |
| 8 | 57 | 3 | 21 | 1.921258 | 1.921787 | 23 |
| 9 | 64 | 3 | 22 | 1.740233 | 1.740264 | 21 |
| 10 | 62 | 3 | 23 | 2.021067 | 2.021519 | 23 |
| 11 | 67 | 4 | 5 | 3.095125 | 3.111141 | 33 |
| 12 | 31 | 5 | 9 | 1.737496 | 1.737525 | 21 |
| 13 | 43 | 6 | 7 | 1.740429 | 1.740455 | 21 |
| 14 | 60 | 6 | 15 | 2.111735 | 2.112024 | 25 |
| 15 | 42 | 6 | 20 | 1.937022 | 1.937604 | 23 |
| 16 | 61 | 6 | 21 | 1.993070 | 1.993855 | 24 |
| 17 | 58 | 6 | 27 | 1.740346 | 1.740374 | 21 |
| 18 | 68 | 8 | 10 | 1.972167 | 1.972904 | 23 |
| 19 | 52 | 8 | 12 | 1.735182 | 1.735220 | 21 |
| 20 | 59 | 8 | 14 | 2.130453 | 2.130811 | 25 |
| 21 | 66 | 8 | 18 | 1.739401 | 1.739444 | 22 |
| 22 | 37 | 8 | 26 | 1.953464 | 1.953729 | 23 |
| 23 | 51 | 9 | 10 | 1.932627 | 1.933220 | 23 |
| 24 | 32 | 9 | 14 | 2.112414 | 2.112517 | 24 |
| 25 | 63 | 9 | 19 | 1.739827 | 1.739853 | 21 |
| 26 | 33 | 9 | 23 | 2.010140 | 2.010590 | 23 |
| 27 | 50 | 11 | 13 | 2.055621 | 2.055713 | 24 |
| 28 | 41 | 11 | 20 | 1.919471 | 1.920029 | 25 |
| 29 | 69 | 11 | 25 | 1.740889 | 1.740932 | 21 |
| 30 | 54 | 11 | 29 | 1.738117 | 1.738150 | 21 |
| 31 | 39 | 13 | 17 | 1.747020 | 1.747652 | 21 |
| 32 | 44 | 14 | 17 | 1.884036 | 1.884489 | 21 |
| 33 | 46 | 15 | 17 | 1.891372 | 1.891725 | 21 |
| 34 | 71 | 16 | 17 | 1.614561 | 1.614597 | 21 |
| 35 | 70 | 17 | 23 | 2.095348 | 2.096187 | 25 |
Timing
| Factor | |
|---|---|
| Cpu | 11468.02 |
| System | 1399.41 |
| Elapsed | 13310.16 |
Report data
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