GENERAL INFO
| Title: | /Mo Mo04O18-6H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115589 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H6Mo4O18 |
| 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: | -6 |
| 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 | 0.68 |
| System | 0.02 |
| Elapsed | 0.74 |
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 | 0.40 |
| System | 0.04 |
| Elapsed | 0.47 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -119.8491 | eV |
| Kinetic Energy | 197.5069 | eV |
| Coulomb (Steric+OrbInt) Energy | -59.1357 | eV |
| XC Energy | -185.5121 | eV |
| Solvation | -51.8279 | eV |
| Total Bonding Energy | -218.8179 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000036157 |
| Orthogonalized Fragments: | 0.00014101941576 |
| SCF: | 0.00010185340348 |
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 |
|---|---|---|---|
| -100.03472139 | 203.72171268 | 60.23300261 | 234.81374811 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 366.38861855 | 763.37760701 | 229.21092527 | -985.97573497 | -402.83169042 | 619.58711642 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.152452 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.456 | 36.683 | 117.102 | 199.242 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 89.724 | 91.501 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 95.501 | 101.463 | |
| G (kJ.mol-1 // kcal.mol-1) | -20975.9 // -5013.4 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| H | 5.196750 | -5.506543 | -4.694132 |
| H | 3.655875 | -9.378153 | -3.088726 |
| H | 2.071737 | -5.196795 | -1.438103 |
| H | 1.533103 | -6.795884 | -0.017009 |
| H | 1.913937 | -8.167616 | 0.629307 |
| H | 4.507779 | -6.886358 | -4.785532 |
| O | 6.923942 | -6.666542 | -2.281036 |
| O | 2.375801 | -5.206049 | -4.028139 |
| O | 3.203466 | -7.917837 | -4.183989 |
| O | 1.401823 | -5.917861 | -1.488499 |
| O | 0.480328 | -7.262969 | -3.838328 |
| O | 1.856914 | -8.671774 | -1.900916 |
| O | 3.948167 | -6.534039 | -1.991103 |
| O | 5.201227 | -6.332401 | -5.245150 |
| O | 2.945889 | -3.338705 | -1.820717 |
| O | 3.865773 | -10.248803 | -2.653669 |
| O | 1.123022 | -11.395602 | -1.581502 |
| O | 3.685192 | -12.079540 | -0.693176 |
| O | 5.628828 | -8.159938 | -0.165805 |
| O | 1.507228 | -7.287919 | 0.861459 |
| O | 5.752924 | -5.262249 | -0.007120 |
| O | 2.507136 | -9.835262 | 0.462076 |
| O | 2.538161 | -2.317449 | -4.525471 |
| O | 4.982758 | -3.799530 | -3.935827 |
| Mo | 2.033280 | -7.239074 | -2.975225 |
| Mo | 3.226103 | -3.666670 | -3.560454 |
| Mo | 2.679035 | -10.671603 | -1.111425 |
| Mo | 5.547220 | -6.654327 | -1.129385 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 28 |
| 3,-1 | 35 |
| 3,+1 | 6 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 5.196750 | -5.506543 | -4.694132 | 0.4529893E+00 |
| 2 | 3.655875 | -9.378153 | -3.088726 | 0.4487961E+00 |
| 3 | 2.071737 | -5.196795 | -1.438103 | 0.4617394E+00 |
| 4 | 1.533103 | -6.795884 | -0.017009 | 0.4353355E+00 |
| 5 | 1.913937 | -8.167616 | 0.629307 | 0.4477081E+00 |
| 6 | 4.507779 | -6.886358 | -4.785532 | 0.4439298E+00 |
| 7 | 6.923942 | -6.666542 | -2.281036 | 0.3191805E+03 |
| 8 | 2.375801 | -5.206049 | -4.028139 | 0.3191050E+03 |
| 9 | 3.203466 | -7.917837 | -4.183989 | 0.3192037E+03 |
| 10 | 1.401823 | -5.917861 | -1.488499 | 0.3187246E+03 |
| 11 | 0.480328 | -7.262969 | -3.838328 | 0.3192541E+03 |
| 12 | 1.856914 | -8.671774 | -1.900916 | 0.3191519E+03 |
| 13 | 3.948167 | -6.534039 | -1.991103 | 0.3190592E+03 |
| 14 | 5.201227 | -6.332401 | -5.245150 | 0.3184882E+03 |
| 15 | 2.945889 | -3.338705 | -1.820717 | 0.3192161E+03 |
| 16 | 3.865773 | -10.248803 | -2.653669 | 0.3187410E+03 |
| 17 | 1.123022 | -11.395602 | -1.581502 | 0.3192410E+03 |
| 18 | 3.685192 | -12.079540 | -0.693176 | 0.3192355E+03 |
| 19 | 5.628828 | -8.159938 | -0.165805 | 0.3192100E+03 |
| 20 | 1.507228 | -7.287919 | 0.861459 | 0.3184891E+03 |
| 21 | 5.752924 | -5.262249 | -0.007120 | 0.3191589E+03 |
| 22 | 2.507136 | -9.835262 | 0.462076 | 0.3192170E+03 |
| 23 | 2.538161 | -2.317449 | -4.525471 | 0.3191782E+03 |
| 24 | 4.982758 | -3.799530 | -3.935827 | 0.3191894E+03 |
| 25 | 2.033280 | -7.239074 | -2.975225 | 0.1240649E+06 |
| 26 | 3.226103 | -3.666670 | -3.560454 | 0.1240656E+06 |
| 27 | 2.679035 | -10.671603 | -1.111425 | 0.1240651E+06 |
| 28 | 5.547220 | -6.654327 | -1.129385 | 0.1240655E+06 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 29 | 2.107333 | -8.737014 | 0.573153 | 0.3660902E-01 | 0.1129136E+00 | 0.5748120E-01 | 0.2463279E+01 | 0.1616685E-01 | 0.3040801E-01 | -0.3258762E-01 | -0.2179607E-02 |
| 31 | 1.736040 | -8.075353 | -0.521915 | 0.8304815E-02 | 0.3437952E-01 | 0.1807852E-02 | 0.6826477E+00 | 0.3473861E+01 | 0.6707800E-02 | -0.4820719E-02 | 0.1887081E-02 |
| 32 | 1.205755 | -7.247197 | -3.436020 | 0.2054892E+00 | 0.7673445E+00 | 0.2250538E+01 | 0.6425958E+01 | 0.2528359E-02 | 0.3333459E+00 | -0.4748557E+00 | -0.1415098E+00 |
| 33 | 1.527875 | -6.906190 | 0.178723 | 0.3110390E+00 | -0.1557568E+01 | 0.5375251E+01 | -0.6317195E+01 | 0.2158537E-01 | 0.1503828E+00 | -0.6901576E+00 | -0.5397748E+00 |
| 34 | 1.726716 | -6.535654 | -2.202367 | 0.9848451E-01 | 0.3599621E+00 | 0.4419094E+00 | 0.4020712E+01 | 0.7778442E-01 | 0.1202980E+00 | -0.1506055E+00 | -0.3030748E-01 |
| 36 | 2.362923 | -4.528900 | -1.635649 | 0.1947293E-01 | 0.6516074E-01 | 0.1268702E-01 | 0.1490548E+01 | 0.6790026E-01 | 0.1490701E-01 | -0.1352383E-01 | 0.1383178E-02 |
| 37 | 3.217610 | -11.420386 | -0.890985 | 0.2031040E+00 | 0.7688741E+00 | 0.2213403E+01 | 0.6289586E+01 | 0.1158623E-01 | 0.3296415E+00 | -0.4670645E+00 | -0.1374230E+00 |
| 38 | 2.264920 | -9.629375 | -1.531089 | 0.5423434E-01 | 0.2237526E+00 | 0.1305900E+00 | 0.2393145E+01 | 0.6271464E-02 | 0.5960346E-01 | -0.6326876E-01 | -0.3665297E-02 |
| 39 | 4.065787 | -7.232994 | -4.586474 | 0.3802173E-01 | 0.1132390E+00 | 0.6099303E-01 | 0.2616195E+01 | 0.1499709E-01 | 0.3121715E-01 | -0.3412454E-01 | -0.2907390E-02 |
| 40 | 6.027422 | -6.477465 | -3.724511 | 0.4159967E-02 | 0.1402334E-01 | 0.3520993E-03 | 0.5287430E+00 | 0.9088280E-01 | 0.2646172E-02 | -0.1786508E-02 | 0.8596643E-03 |
| 42 | 4.698325 | -9.171895 | -1.381509 | 0.2801719E-02 | 0.8680795E-02 | 0.1241981E-03 | 0.4420057E+00 | 0.4244546E+00 | 0.1606673E-02 | -0.1043146E-02 | 0.5635262E-03 |
| 43 | 1.920063 | -5.361990 | -1.449360 | 0.3315078E+00 | -0.1660938E+01 | 0.6007852E+01 | -0.6587934E+01 | 0.6360243E-02 | 0.1791000E+00 | -0.7734345E+00 | -0.5943346E+00 |
| 44 | 2.860170 | -2.947635 | -4.073997 | 0.1961541E+00 | 0.7097366E+00 | 0.1965962E+01 | 0.6429517E+01 | 0.3916677E-02 | 0.3084254E+00 | -0.4394167E+00 | -0.1309913E+00 |
| 45 | 3.288966 | -10.425101 | -1.921730 | 0.1221125E+00 | 0.4475725E+00 | 0.7127683E+00 | 0.4627534E+01 | 0.1243791E+00 | 0.1608936E+00 | -0.2098942E+00 | -0.4900051E-01 |
| 46 | 3.701438 | -9.574751 | -2.988669 | 0.3211364E+00 | -0.1608721E+01 | 0.5673775E+01 | -0.6450818E+01 | 0.6364918E-02 | 0.1642785E+00 | -0.7307373E+00 | -0.5664589E+00 |
| 47 | 3.480417 | -8.872909 | -3.453575 | 0.3071707E-01 | 0.9363207E-01 | 0.3481392E-01 | 0.2217285E+01 | 0.5958541E-01 | 0.2425572E-01 | -0.2510342E-01 | -0.8477007E-03 |
| 48 | 4.098546 | -9.036472 | 0.032302 | 0.3001217E-02 | 0.9646287E-02 | 0.1604852E-03 | 0.4460826E+00 | 0.3848198E+00 | 0.1787008E-02 | -0.1162444E-02 | 0.6245639E-03 |
| 49 | 1.949223 | -8.003834 | -2.405624 | 0.1905911E+00 | 0.7537672E+00 | 0.1998985E+01 | 0.5770505E+01 | 0.2393329E-01 | 0.3068619E+00 | -0.4252820E+00 | -0.1184201E+00 |
| 51 | 2.777469 | -4.489160 | -3.799657 | 0.1829315E+00 | 0.6877638E+00 | 0.1745548E+01 | 0.5906382E+01 | 0.3499372E-01 | 0.2838855E+00 | -0.3958300E+00 | -0.1119445E+00 |
| 52 | 3.076925 | -3.491986 | -2.633618 | 0.1978582E+00 | 0.7225318E+00 | 0.2022543E+01 | 0.6407369E+01 | 0.3601917E-02 | 0.3133189E+00 | -0.4460049E+00 | -0.1326860E+00 |
| 53 | 5.094854 | -4.914771 | -4.443628 | 0.2978404E-01 | 0.9444085E-01 | 0.3463706E-01 | 0.2088139E+01 | 0.2717379E-01 | 0.2395704E-01 | -0.2430387E-01 | -0.3468296E-03 |
| 54 | 5.657285 | -5.913155 | -0.531707 | 0.1940542E+00 | 0.7050017E+00 | 0.1927580E+01 | 0.6357624E+01 | 0.3438841E-02 | 0.3042559E+00 | -0.4322614E+00 | -0.1280055E+00 |
| 55 | 2.587205 | -10.219943 | -0.275258 | 0.1994261E+00 | 0.7188975E+00 | 0.2052561E+01 | 0.6525035E+01 | 0.1149955E-01 | 0.3152676E+00 | -0.4508108E+00 | -0.1355432E+00 |
| 56 | 3.030261 | -6.875108 | -2.460341 | 0.5970580E-01 | 0.2420772E+00 | 0.1594702E+00 | 0.2596291E+01 | 0.9917085E-02 | 0.6653382E-01 | -0.7254835E-01 | -0.6014522E-02 |
| 57 | 5.591809 | -7.456609 | -0.615478 | 0.1992292E+00 | 0.7243504E+00 | 0.2048182E+01 | 0.6465262E+01 | 0.3338123E-02 | 0.3158549E+00 | -0.4506222E+00 | -0.1347673E+00 |
| 60 | 2.662961 | -7.590825 | -3.616432 | 0.1879660E+00 | 0.7003799E+00 | 0.1850188E+01 | 0.6068455E+01 | 0.1666291E-01 | 0.2938227E+00 | -0.4125503E+00 | -0.1187277E+00 |
| 61 | 2.221442 | -6.176674 | -3.502338 | 0.5320227E-01 | 0.2121770E+00 | 0.1201754E+00 | 0.2444172E+01 | 0.6755834E-02 | 0.5697105E-01 | -0.6089784E-01 | -0.3926794E-02 |
| 62 | 4.161248 | -3.738258 | -3.760641 | 0.1938054E+00 | 0.7054113E+00 | 0.1923746E+01 | 0.6340358E+01 | 0.7455859E-02 | 0.3039252E+00 | -0.4314977E+00 | -0.1275724E+00 |
| 63 | 6.280978 | -6.660795 | -1.742635 | 0.1964555E+00 | 0.7163358E+00 | 0.1989097E+01 | 0.6386604E+01 | 0.4391991E-02 | 0.3100124E+00 | -0.4409407E+00 | -0.1309284E+00 |
| 64 | 4.697075 | -6.598191 | -1.588745 | 0.1784486E+00 | 0.7147538E+00 | 0.1726815E+01 | 0.5453121E+01 | 0.1871697E-01 | 0.2815272E+00 | -0.3843660E+00 | -0.1028388E+00 |
| 65 | 5.197790 | -5.692761 | -4.817703 | 0.3252698E+00 | -0.1657280E+01 | 0.5919570E+01 | -0.6396710E+01 | 0.2152511E-01 | 0.1655008E+00 | -0.7453218E+00 | -0.5798209E+00 |
| 66 | 1.848177 | -11.057653 | -1.362166 | 0.2049270E+00 | 0.7307120E+00 | 0.2157305E+01 | 0.6717366E+01 | 0.6509650E-02 | 0.3263045E+00 | -0.4699310E+00 | -0.1436265E+00 |
| 67 | 1.493247 | -6.506030 | -0.498859 | 0.4553048E-01 | 0.1190233E+00 | 0.8480886E-01 | 0.3361127E+01 | 0.2440806E-01 | 0.3650607E-01 | -0.4325631E-01 | -0.6750241E-02 |
| 68 | 4.662815 | -6.762218 | -4.887645 | 0.3187006E+00 | -0.1625156E+01 | 0.5701158E+01 | -0.6305067E+01 | 0.2232672E-01 | 0.1560872E+00 | -0.7184634E+00 | -0.5623762E+00 |
| 69 | 1.823148 | -7.970111 | 0.680496 | 0.3215633E+00 | -0.1640669E+01 | 0.5793992E+01 | -0.6339230E+01 | 0.2082977E-01 | 0.1599125E+00 | -0.7299922E+00 | -0.5700797E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 30 | 1.665537 | -7.625346 | -0.764381 | 0.7944304E-02 | 0.3350458E-01 | 0.1350124E-02 | 0.6505320E+00 | -0.2783338E+01 | 0.6492256E-02 | -0.4608366E-02 | 0.1883890E-02 |
| 35 | 2.305213 | -4.862523 | -2.420889 | 0.1045316E-01 | 0.3901439E-01 | 0.1370249E-02 | 0.8826750E+00 | -0.1604070E+01 | 0.7937274E-02 | -0.6120951E-02 | 0.1816323E-02 |
| 41 | 3.653200 | -6.084596 | -4.512002 | 0.6144169E-02 | 0.2458592E-01 | 0.6982264E-03 | 0.5776950E+00 | -0.2553804E+01 | 0.4689451E-02 | -0.3232423E-02 | 0.1457028E-02 |
| 50 | 1.860374 | -8.376253 | -0.410866 | 0.8154652E-02 | 0.3416522E-01 | 0.1459466E-02 | 0.6663534E+00 | -0.3112221E+01 | 0.6642792E-02 | -0.4744278E-02 | 0.1898514E-02 |
| 58 | 5.306374 | -6.468531 | -3.406440 | 0.3133618E-02 | 0.1169647E-01 | 0.1162601E-03 | 0.3953379E+00 | -0.1487725E+01 | 0.2142081E-02 | -0.1360044E-02 | 0.7820367E-03 |
| 59 | 2.966234 | -8.846445 | -2.873428 | 0.1563785E-01 | 0.6139985E-01 | 0.3708299E-02 | 0.1097508E+01 | -0.1721983E+01 | 0.1304109E-01 | -0.1073222E-01 | 0.2308870E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 65 | 1 | 11 | 0.992815 | 0.992867 | 16 |
| 2 | 53 | 1 | 24 | 1.880083 | 1.883500 | 25 |
| 3 | 47 | 2 | 6 | 1.880638 | 1.882930 | 24 |
| 4 | 46 | 2 | 13 | 0.995672 | 0.995785 | 17 |
| 5 | 40 | 3 | 11 | 3.444614 | 3.449384 | 37 |
| 6 | 63 | 3 | 22 | 1.794940 | 1.794959 | 23 |
| 7 | 61 | 4 | 5 | 2.314982 | 2.315599 | 27 |
| 8 | 60 | 4 | 6 | 1.814156 | 1.814442 | 22 |
| 9 | 34 | 4 | 7 | 2.086791 | 2.087896 | 25 |
| 10 | 32 | 4 | 8 | 1.776845 | 1.776904 | 21 |
| 11 | 49 | 4 | 9 | 1.799409 | 1.799688 | 22 |
| 12 | 56 | 4 | 10 | 2.265472 | 2.265691 | 27 |
| 13 | 51 | 5 | 18 | 1.819734 | 1.819948 | 22 |
| 14 | 39 | 6 | 28 | 1.768342 | 1.769863 | 28 |
| 15 | 43 | 7 | 25 | 0.985526 | 0.985580 | 16 |
| 16 | 67 | 7 | 26 | 1.718558 | 1.719271 | 22 |
| 17 | 31 | 9 | 17 | 3.109350 | 3.149365 | 34 |
| 18 | 38 | 9 | 20 | 2.301846 | 2.302295 | 27 |
| 19 | 64 | 10 | 22 | 1.820439 | 1.820532 | 23 |
| 20 | 68 | 11 | 28 | 0.999493 | 0.999553 | 17 |
| 21 | 52 | 12 | 18 | 1.792419 | 1.792443 | 23 |
| 22 | 36 | 12 | 25 | 2.088788 | 2.101371 | 29 |
| 23 | 42 | 13 | 16 | 3.696104 | 3.703371 | 39 |
| 24 | 45 | 13 | 20 | 1.991387 | 1.992608 | 23 |
| 25 | 66 | 14 | 20 | 1.779417 | 1.779459 | 21 |
| 26 | 37 | 15 | 20 | 1.780329 | 1.780358 | 21 |
| 27 | 48 | 16 | 21 | 3.598042 | 3.612332 | 39 |
| 28 | 57 | 16 | 22 | 1.789416 | 1.789427 | 22 |
| 29 | 33 | 17 | 26 | 1.007211 | 1.007287 | 18 |
| 30 | 69 | 17 | 27 | 0.996581 | 0.996649 | 17 |
| 31 | 44 | 18 | 23 | 1.795806 | 1.795821 | 22 |
| 32 | 62 | 18 | 24 | 1.801220 | 1.801242 | 23 |
| 33 | 54 | 19 | 22 | 1.799909 | 1.799923 | 23 |
| 34 | 55 | 20 | 21 | 1.790230 | 1.790318 | 23 |
| 35 | 29 | 21 | 27 | 1.777891 | 1.779922 | 26 |
Timing
| Factor | |
|---|---|
| Cpu | 3890.26 |
| System | 520.82 |
| Elapsed | 4564.17 |
Report data
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