GENERAL INFO
| Title: | /Mo Mo03O14-6H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115563 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H6Mo3O14 |
| 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 |
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
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -96.0445 | eV |
| Kinetic Energy | -2.6153 | eV |
| Coulomb (Steric+OrbInt) Energy | 94.2697 | eV |
| XC Energy | -137.3556 | eV |
| Solvation | -26.0550 | eV |
| Total Bonding Energy | -167.8007 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000015425 |
| Orthogonalized Fragments: | 0.00009951715726 |
| SCF: | 0.00006797431068 |
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 |
|---|---|---|---|
| -62.50360636 | 118.15619818 | 52.15683179 | 143.48492283 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 154.49339868 | 423.69524788 | 162.23586848 | -416.77204722 | -348.94999552 | 262.27864854 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.795622 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.653 | 34.559 | 80.240 | 159.453 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 77.610 | 79.388 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 76.699 | 82.661 | |
| G (kJ.mol-1 // kcal.mol-1) | -16054.6 // -3837.1 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | 6.452991 | -7.102834 | -0.160906 |
| O | 5.089435 | -4.159761 | -2.297756 |
| O | 1.898935 | -5.123784 | -3.976185 |
| O | 2.846803 | -7.413006 | -4.984698 |
| O | 0.040455 | -7.332963 | -4.654216 |
| O | 1.767354 | -8.734933 | -2.786992 |
| O | 3.461877 | -6.371430 | -2.346087 |
| O | 4.675800 | -5.482675 | -4.766716 |
| O | 2.423513 | -3.808055 | -1.411806 |
| O | 3.290149 | -2.691210 | -3.899556 |
| O | 4.352958 | -8.862231 | -1.375762 |
| O | 4.208715 | -6.069896 | 0.143855 |
| O | 0.622935 | -6.363305 | -1.985857 |
| O | 6.101005 | -7.102433 | -2.860654 |
| H | 5.285285 | -5.911556 | -4.110534 |
| H | 1.134890 | -5.581889 | -1.687919 |
| H | 6.054487 | -6.579482 | 0.565575 |
| H | 2.622184 | -8.735723 | -2.288841 |
| H | 3.523652 | -5.479707 | -0.237454 |
| H | 3.993960 | -6.219365 | -4.903899 |
| Mo | 1.542692 | -6.998693 | -3.785856 |
| Mo | 3.393352 | -4.155145 | -2.881119 |
| Mo | 4.914827 | -7.177343 | -1.513216 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 23 |
| 3,+1 | 7 |
| 3,-1 | 28 |
| 3,+3 | 1 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 6.452991 | -7.102834 | -0.160906 | 0.3188135E+03 |
| 2 | 5.089435 | -4.159761 | -2.297756 | 0.3193069E+03 |
| 3 | 1.898935 | -5.123784 | -3.976185 | 0.3190894E+03 |
| 4 | 2.846803 | -7.413006 | -4.984698 | 0.3192480E+03 |
| 5 | 0.040455 | -7.332963 | -4.654216 | 0.3193452E+03 |
| 6 | 1.767354 | -8.734933 | -2.786992 | 0.3187549E+03 |
| 7 | 3.461877 | -6.371430 | -2.346087 | 0.3191188E+03 |
| 8 | 4.675800 | -5.482675 | -4.766716 | 0.3185953E+03 |
| 9 | 2.423513 | -3.808055 | -1.411806 | 0.3192994E+03 |
| 10 | 3.290149 | -2.691210 | -3.899556 | 0.3192935E+03 |
| 11 | 4.352958 | -8.862231 | -1.375762 | 0.3193154E+03 |
| 12 | 4.208715 | -6.069896 | 0.143855 | 0.3187903E+03 |
| 13 | 0.622935 | -6.363305 | -1.985857 | 0.3187670E+03 |
| 14 | 6.101005 | -7.102433 | -2.860654 | 0.3192964E+03 |
| 15 | 5.285285 | -5.911556 | -4.110534 | 0.4533503E+00 |
| 16 | 1.134890 | -5.581889 | -1.687919 | 0.4747570E+00 |
| 17 | 6.054487 | -6.579482 | 0.565575 | 0.4727362E+00 |
| 18 | 2.622184 | -8.735723 | -2.288841 | 0.4573295E+00 |
| 19 | 3.523652 | -5.479707 | -0.237454 | 0.4731411E+00 |
| 20 | 3.993960 | -6.219365 | -4.903899 | 0.4312994E+00 |
| 21 | 1.542692 | -6.998693 | -3.785856 | 0.1242821E+06 |
| 22 | 3.393352 | -4.155145 | -2.881119 | 0.1242821E+06 |
| 23 | 4.914827 | -7.177343 | -1.513216 | 0.1242825E+06 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 24 | 4.713630 | -6.220065 | -3.285644 | 0.1062963E-01 | 0.4484374E-01 | 0.1723798E-02 | 0.7896625E+00 | -0.1536574E+01 | 0.8949432E-02 | -0.6687930E-02 | 0.2261502E-02 |
| 28 | 2.566611 | -6.013595 | -3.184231 | 0.2655693E-01 | 0.1023476E+00 | 0.1340079E-01 | 0.1591593E+01 | -0.2982639E+01 | 0.2384526E-01 | -0.2210361E-01 | 0.1741646E-02 |
| 29 | 3.546230 | -6.343239 | -3.881532 | 0.1005756E-01 | 0.4218298E-01 | 0.1273776E-02 | 0.7655327E+00 | -0.1294514E+01 | 0.8376016E-02 | -0.6206286E-02 | 0.2169730E-02 |
| 31 | 3.318083 | -5.187746 | -1.189159 | 0.9594973E-02 | 0.3446167E-01 | 0.9128652E-03 | 0.8663294E+00 | -0.1407289E+01 | 0.6987577E-02 | -0.5359736E-02 | 0.1627841E-02 |
| 32 | 1.792262 | -5.085798 | -2.315205 | 0.1017201E-01 | 0.3740673E-01 | 0.1045550E-02 | 0.8797139E+00 | -0.1377865E+01 | 0.7605589E-02 | -0.5859496E-02 | 0.1746093E-02 |
| 36 | 3.160594 | -5.838007 | -4.416814 | 0.1185334E-01 | 0.5150579E-01 | 0.2520790E-02 | 0.8244381E+00 | -0.1711741E+01 | 0.1035360E-01 | -0.7830761E-02 | 0.2522844E-02 |
| 39 | 3.173217 | -7.902224 | -2.204462 | 0.1049840E-01 | 0.4139386E-01 | 0.1668965E-02 | 0.8379460E+00 | -0.1732375E+01 | 0.8344219E-02 | -0.6339973E-02 | 0.2004246E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 25 | 2.535925 | -6.680424 | -3.038803 | 0.3537941E-01 | 0.1494715E+00 | 0.4854835E-01 | 0.1757812E+01 | 0.5792808E-01 | 0.3585953E-01 | -0.3435119E-01 | 0.1508341E-02 |
| 26 | 1.085977 | -6.653054 | -2.837955 | 0.9127039E-01 | 0.3521151E+00 | 0.3893451E+00 | 0.3620859E+01 | 0.9595119E-01 | 0.1118092E+00 | -0.1355895E+00 | -0.2378038E-01 |
| 27 | 1.016105 | -5.763071 | -1.757543 | 0.3371077E+00 | -0.1640637E+01 | 0.6098497E+01 | -0.6858277E+01 | 0.8811388E-02 | 0.1953915E+00 | -0.8009423E+00 | -0.6055508E+00 |
| 30 | 2.619638 | -4.682533 | -3.451076 | 0.9352737E-01 | 0.3848567E+00 | 0.4356778E+00 | 0.3450473E+01 | 0.5204623E-01 | 0.1194735E+00 | -0.1427329E+00 | -0.2325934E-01 |
| 33 | 3.173825 | -4.871648 | -0.734833 | 0.1197916E-01 | 0.4079109E-01 | 0.4109330E-02 | 0.1059478E+01 | 0.1830950E+00 | 0.8599235E-02 | -0.7000697E-02 | 0.1598538E-02 |
| 34 | 2.875053 | -3.970806 | -2.095451 | 0.1960724E+00 | 0.7550003E+00 | 0.2073753E+01 | 0.6039858E+01 | 0.5966054E-02 | 0.3158373E+00 | -0.4429245E+00 | -0.1270872E+00 |
| 35 | 4.145358 | -6.736977 | -1.950594 | 0.1658497E+00 | 0.6640872E+00 | 0.1495442E+01 | 0.5194924E+01 | 0.5391727E-01 | 0.2544263E+00 | -0.3428308E+00 | -0.8840450E-01 |
| 37 | 3.620172 | -6.609046 | -4.918842 | 0.5092736E-01 | 0.1311387E+00 | 0.1093750E+00 | 0.3676779E+01 | 0.2533593E-01 | 0.4194679E-01 | -0.5110890E-01 | -0.9162109E-02 |
| 40 | 4.613844 | -8.078821 | -1.440049 | 0.2026271E+00 | 0.7636124E+00 | 0.2189233E+01 | 0.6308162E+01 | 0.6428444E-02 | 0.3279767E+00 | -0.4650503E+00 | -0.1370736E+00 |
| 41 | 4.544229 | -6.585216 | -0.658517 | 0.9309976E-01 | 0.3397271E+00 | 0.3855755E+00 | 0.3879097E+01 | 0.1088742E+00 | 0.1115309E+00 | -0.1381301E+00 | -0.2659917E-01 |
| 42 | 4.043445 | -4.850789 | -3.830711 | 0.2718736E-01 | 0.9975274E-01 | 0.2237555E-01 | 0.1698113E+01 | 0.1164183E+00 | 0.2368343E-01 | -0.2242868E-01 | 0.1254751E-02 |
| 43 | 1.635555 | -4.942909 | -1.650386 | 0.1479415E-01 | 0.5080439E-01 | 0.6861408E-02 | 0.1209284E+01 | 0.1163658E+00 | 0.1102727E-01 | -0.9353447E-02 | 0.1673826E-02 |
| 44 | 3.337644 | -3.375387 | -3.429008 | 0.1990804E+00 | 0.7956534E+00 | 0.2209838E+01 | 0.5878548E+01 | 0.3845409E-02 | 0.3274958E+00 | -0.4560783E+00 | -0.1285825E+00 |
| 45 | 1.744879 | -6.006604 | -3.869188 | 0.1452625E+00 | 0.5537431E+00 | 0.1081499E+01 | 0.4995290E+01 | 0.2428064E-01 | 0.2075450E+00 | -0.2766542E+00 | -0.6910921E-01 |
| 46 | 4.302023 | -4.165821 | -2.572741 | 0.1967489E+00 | 0.7657007E+00 | 0.2102634E+01 | 0.5989737E+01 | 0.1795530E-01 | 0.3187145E+00 | -0.4460039E+00 | -0.1272894E+00 |
| 47 | 1.683570 | -7.898086 | -3.246642 | 0.1150384E+00 | 0.4392492E+00 | 0.6562719E+00 | 0.4268811E+01 | 0.7363157E-01 | 0.1513362E+00 | -0.1928601E+00 | -0.4152389E-01 |
| 48 | 3.236529 | -8.757176 | -1.975298 | 0.2453310E-01 | 0.8112392E-01 | 0.2276434E-01 | 0.1759483E+01 | 0.2827122E-01 | 0.1946799E-01 | -0.1865500E-01 | 0.8129883E-03 |
| 49 | 0.738891 | -7.177099 | -4.249638 | 0.2088094E+00 | 0.8162292E+00 | 0.2400578E+01 | 0.6204657E+01 | 0.1268538E-01 | 0.3470558E+00 | -0.4900543E+00 | -0.1429985E+00 |
| 50 | 3.436146 | -5.305809 | -2.604542 | 0.5886964E-01 | 0.2443783E+00 | 0.1562574E+00 | 0.2512095E+01 | 0.1774381E-01 | 0.6630895E-01 | -0.7152332E-01 | -0.5214375E-02 |
| 51 | 5.551486 | -7.129958 | -2.231042 | 0.1948528E+00 | 0.7686461E+00 | 0.2085013E+01 | 0.5871260E+01 | 0.2305793E-01 | 0.3161461E+00 | -0.4401306E+00 | -0.1239845E+00 |
| 52 | 5.545119 | -6.335777 | -3.665470 | 0.2748447E-01 | 0.8934828E-01 | 0.2931207E-01 | 0.1930513E+01 | 0.2805854E-01 | 0.2207838E-01 | -0.2181969E-01 | 0.2586900E-03 |
| 53 | 5.707637 | -7.122107 | -0.791171 | 0.1073682E+00 | 0.4023163E+00 | 0.5490593E+00 | 0.4154368E+01 | 0.1258045E+00 | 0.1366931E+00 | -0.1728072E+00 | -0.3611406E-01 |
| 54 | 4.146674 | -6.055929 | -4.873323 | 0.3066405E+00 | -0.1522507E+01 | 0.5228506E+01 | -0.6311072E+01 | 0.1942274E-01 | 0.1466093E+00 | -0.6738453E+00 | -0.5272360E+00 |
| 55 | 2.245574 | -7.214529 | -4.418786 | 0.1840422E+00 | 0.7524032E+00 | 0.1900116E+01 | 0.5453702E+01 | 0.2320408E-01 | 0.2963748E+00 | -0.4046489E+00 | -0.1082740E+00 |
| 56 | 6.145851 | -6.700140 | 0.399572 | 0.3377192E+00 | -0.1680724E+01 | 0.6277315E+01 | -0.6714955E+01 | 0.1021202E-01 | 0.1901288E+00 | -0.8004385E+00 | -0.6103097E+00 |
| 57 | 3.681101 | -5.616893 | -0.149905 | 0.3368442E+00 | -0.1659315E+01 | 0.6167192E+01 | -0.6772247E+01 | 0.1144549E-01 | 0.1916679E+00 | -0.7981645E+00 | -0.6064966E+00 |
| 58 | 5.148194 | -5.815521 | -4.258481 | 0.3263355E+00 | -0.1673444E+01 | 0.5956119E+01 | -0.6369556E+01 | 0.1828569E-01 | 0.1652216E+00 | -0.7488042E+00 | -0.5835826E+00 |
| 59 | 2.427382 | -8.733417 | -2.403125 | 0.3271245E+00 | -0.1629919E+01 | 0.5816774E+01 | -0.6566018E+01 | 0.8944096E-02 | 0.1742668E+00 | -0.7560134E+00 | -0.5817466E+00 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 38 | 3.368993 | -6.108151 | -3.926055 | 0.9827342E-02 | 0.4098989E-01 | 0.7549562E-03 | 0.7579895E+00 | -0.6219538E+00 | 0.8126228E-02 | -0.6004983E-02 | 0.2121245E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 53 | 1 | 14 | 2.049450 | 2.050285 | 25 |
| 2 | 56 | 1 | 19 | 0.980040 | 0.980081 | 15 |
| 3 | 46 | 2 | 13 | 1.793608 | 1.793843 | 23 |
| 4 | 58 | 3 | 11 | 0.992968 | 0.993012 | 16 |
| 5 | 52 | 3 | 21 | 1.909395 | 1.913934 | 24 |
| 6 | 45 | 4 | 5 | 1.917920 | 1.918575 | 23 |
| 7 | 55 | 4 | 6 | 1.819225 | 1.819468 | 22 |
| 8 | 49 | 4 | 8 | 1.767060 | 1.767079 | 21 |
| 9 | 47 | 4 | 9 | 2.015622 | 2.016754 | 23 |
| 10 | 25 | 4 | 10 | 2.479852 | 2.480052 | 29 |
| 11 | 26 | 4 | 18 | 2.118883 | 2.119958 | 25 |
| 12 | 30 | 5 | 13 | 2.090625 | 2.091418 | 25 |
| 13 | 37 | 6 | 23 | 1.657492 | 1.658236 | 23 |
| 14 | 43 | 7 | 12 | 2.209813 | 2.219968 | 29 |
| 15 | 27 | 7 | 18 | 0.980549 | 0.980591 | 16 |
| 16 | 59 | 9 | 20 | 0.989388 | 0.989475 | 16 |
| 17 | 50 | 10 | 13 | 2.280981 | 2.281258 | 27 |
| 18 | 35 | 10 | 14 | 1.858556 | 1.859001 | 22 |
| 19 | 42 | 11 | 13 | 2.638651 | 2.639367 | 29 |
| 20 | 54 | 11 | 23 | 1.013133 | 1.013177 | 16 |
| 21 | 34 | 12 | 13 | 1.794419 | 1.794453 | 23 |
| 22 | 33 | 12 | 22 | 2.320308 | 2.333791 | 30 |
| 23 | 44 | 13 | 15 | 1.786330 | 1.786392 | 23 |
| 24 | 40 | 14 | 16 | 1.781414 | 1.781450 | 22 |
| 25 | 41 | 14 | 17 | 2.114455 | 2.114957 | 25 |
| 26 | 51 | 14 | 21 | 1.796724 | 1.796899 | 23 |
| 27 | 48 | 16 | 20 | 1.960943 | 1.962657 | 27 |
| 28 | 57 | 17 | 22 | 0.981341 | 0.981403 | 16 |
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