GENERAL INFO
| Title: | /PMo P01Mo05O19-0H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114910 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | Mo5O19P |
| 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 | 0.52 |
| System | 0.05 |
| Elapsed | 0.60 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.67 |
| System | 0.03 |
| Elapsed | 0.74 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.41 |
| System | 0.03 |
| Elapsed | 0.47 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -155.4112 | eV |
| Kinetic Energy | 196.8667 | eV |
| Coulomb (Steric+OrbInt) Energy | -72.2356 | eV |
| XC Energy | -169.2583 | eV |
| Solvation | -12.7777 | eV |
| Total Bonding Energy | -212.8163 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000041641 |
| Orthogonalized Fragments: | 0.00027844328659 |
| SCF: | 0.00011038162783 |
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 |
|---|---|---|---|
| -0.47946699 | -0.40328553 | -1.48289877 | 1.60981880 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -10.59164963 | 19.66201937 | 2.98559739 | -30.54360385 | -0.19056426 | 41.13525348 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.775032 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.006 | 37.211 | 112.932 | 196.149 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 57.632 | 59.410 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 95.047 | 101.009 | |
| G (kJ.mol-1 // kcal.mol-1) | -20527.3 // -4906.1 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -2.525837 | 2.776048 | 1.754993 |
| O | 2.211164 | 1.315529 | -0.014721 |
| O | 1.126352 | -3.671071 | 1.591167 |
| O | -1.376142 | -0.862850 | 1.405798 |
| O | 1.466479 | 4.017053 | 0.281008 |
| O | -3.822452 | 3.177071 | -0.656062 |
| O | 4.232872 | -0.632866 | 0.401811 |
| O | -0.960477 | -2.799397 | -0.355003 |
| O | 0.919021 | -4.819844 | -0.916840 |
| O | -1.026620 | 3.159474 | -0.842341 |
| O | -3.011849 | 0.528022 | -0.141748 |
| O | 0.970090 | -0.939726 | 0.539843 |
| O | -3.738027 | -2.207362 | -0.283721 |
| O | -1.949018 | -0.997126 | -2.109437 |
| O | 2.327679 | -2.390784 | -0.875647 |
| O | 1.306925 | 2.738907 | -2.228736 |
| O | 0.472683 | 0.291615 | 2.791082 |
| O | 3.179504 | -0.141553 | -2.164863 |
| O | -0.365583 | 1.230094 | 0.493716 |
| Mo | 0.841366 | -3.289660 | -0.084289 |
| Mo | 0.871311 | 2.612910 | -0.549365 |
| Mo | -2.267722 | -1.299223 | -0.424145 |
| Mo | -2.483565 | 2.329304 | 0.072046 |
| Mo | 2.762730 | -0.474762 | -0.507552 |
| P | -0.025607 | -0.040179 | 1.418017 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 25 |
| 3,-1 | 29 |
| 3,+1 | 5 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -2.525837 | 2.776048 | 1.754993 | 0.3194147E+03 |
| 2 | 2.211164 | 1.315529 | -0.014721 | 0.3189715E+03 |
| 3 | 1.126352 | -3.671071 | 1.591167 | 0.3194129E+03 |
| 4 | -1.376142 | -0.862850 | 1.405798 | 0.3188683E+03 |
| 5 | 1.466479 | 4.017053 | 0.281008 | 0.3194434E+03 |
| 6 | -3.822452 | 3.177071 | -0.656062 | 0.3194048E+03 |
| 7 | 4.232872 | -0.632866 | 0.401811 | 0.3194431E+03 |
| 8 | -0.960477 | -2.799397 | -0.355003 | 0.3189488E+03 |
| 9 | 0.919021 | -4.819844 | -0.916840 | 0.3194039E+03 |
| 10 | -1.026620 | 3.159474 | -0.842341 | 0.3190417E+03 |
| 11 | -3.011849 | 0.528022 | -0.141748 | 0.3189603E+03 |
| 12 | 0.970090 | -0.939726 | 0.539843 | 0.3187595E+03 |
| 13 | -3.738027 | -2.207362 | -0.283721 | 0.3194584E+03 |
| 14 | -1.949018 | -0.997126 | -2.109437 | 0.3194409E+03 |
| 15 | 2.327679 | -2.390784 | -0.875647 | 0.3190388E+03 |
| 16 | 1.306925 | 2.738907 | -2.228736 | 0.3194460E+03 |
| 17 | 0.472683 | 0.291615 | 2.791082 | 0.3189811E+03 |
| 18 | 3.179504 | -0.141553 | -2.164863 | 0.3194410E+03 |
| 19 | -0.365583 | 1.230094 | 0.493716 | 0.3187590E+03 |
| 20 | 0.841366 | -3.289660 | -0.084289 | 0.1240651E+06 |
| 21 | 0.871311 | 2.612910 | -0.549365 | 0.1240648E+06 |
| 22 | -2.267722 | -1.299223 | -0.424145 | 0.1240647E+06 |
| 23 | -2.483565 | 2.329304 | 0.072046 | 0.1240651E+06 |
| 24 | 2.762730 | -0.474762 | -0.507552 | 0.1240648E+06 |
| 25 | -0.025607 | -0.040179 | 1.418017 | 0.2439616E+04 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 26 | -0.134103 | 2.879557 | -0.684797 | 0.1185709E+00 | 0.4490764E+00 | 0.6907379E+00 | 0.4391267E+01 | 0.5238484E-01 | 0.1570133E+00 | -0.2017576E+00 | -0.4474423E-01 |
| 27 | -2.506459 | 2.569049 | 0.973206 | 0.2256975E+00 | 0.7939087E+00 | 0.2639387E+01 | 0.7261959E+01 | 0.3121778E-02 | 0.3725403E+00 | -0.5466035E+00 | -0.1740631E+00 |
| 28 | 0.380120 | -0.393566 | 1.059774 | 0.1821527E+00 | 0.5351197E+00 | 0.1525883E+01 | 0.7537403E+01 | 0.2597205E-01 | 0.2572455E+00 | -0.3807110E+00 | -0.1234656E+00 |
| 30 | -0.107251 | -3.013750 | -0.223773 | 0.1506501E+00 | 0.6086289E+00 | 0.1225206E+01 | 0.4829210E+01 | 0.3740502E-01 | 0.2239047E+00 | -0.2956522E+00 | -0.7174747E-01 |
| 33 | 2.511778 | -1.478959 | -0.683508 | 0.1178135E+00 | 0.4455926E+00 | 0.6799049E+00 | 0.4378583E+01 | 0.5306027E-01 | 0.1555598E+00 | -0.1997214E+00 | -0.4416163E-01 |
| 34 | -1.564864 | -2.073773 | -0.375296 | 0.1158402E+00 | 0.4754350E+00 | 0.7064925E+00 | 0.3989828E+01 | 0.1450506E-01 | 0.1582768E+00 | -0.1976949E+00 | -0.3941807E-01 |
| 35 | -1.777394 | -1.056167 | 0.516797 | 0.9684310E-01 | 0.3688043E+00 | 0.4348973E+00 | 0.3815911E+01 | 0.1000586E-01 | 0.1201059E+00 | -0.1480107E+00 | -0.2790483E-01 |
| 36 | -2.093901 | -1.135507 | -1.325498 | 0.2259730E+00 | 0.8108068E+00 | 0.2691567E+01 | 0.7125083E+01 | 0.3393308E-01 | 0.3758455E+00 | -0.5489894E+00 | -0.1731438E+00 |
| 38 | 1.621753 | -2.799912 | -0.491675 | 0.1472042E+00 | 0.5517495E+00 | 0.1097551E+01 | 0.5125524E+01 | 0.5841713E-01 | 0.2097918E+00 | -0.2816462E+00 | -0.7185442E-01 |
| 39 | 2.982706 | -0.297516 | -1.395759 | 0.2257289E+00 | 0.8216952E+00 | 0.2715692E+01 | 0.7018018E+01 | 0.3395779E-01 | 0.3772272E+00 | -0.5490306E+00 | -0.1718034E+00 |
| 40 | 3.550614 | -0.559675 | -0.020973 | 0.2290079E+00 | 0.8038799E+00 | 0.2719380E+01 | 0.7348059E+01 | 0.2178047E-01 | 0.3801032E+00 | -0.5592364E+00 | -0.1791332E+00 |
| 41 | 2.450569 | 0.464624 | -0.256054 | 0.1338045E+00 | 0.5383921E+00 | 0.9481767E+00 | 0.4480218E+01 | 0.1586795E-01 | 0.1902368E+00 | -0.2458755E+00 | -0.5563874E-01 |
| 42 | -2.637144 | -0.331464 | -0.266071 | 0.1157000E+00 | 0.4706936E+00 | 0.6981925E+00 | 0.4021890E+01 | 0.1051183E-01 | 0.1573272E+00 | -0.1969810E+00 | -0.3965379E-01 |
| 43 | 1.102576 | 2.678615 | -1.449296 | 0.2267357E+00 | 0.8191094E+00 | 0.2726536E+01 | 0.7092582E+01 | 0.3330275E-01 | 0.3785849E+00 | -0.5523925E+00 | -0.1738076E+00 |
| 44 | 1.564001 | 1.912147 | -0.275275 | 0.1327060E+00 | 0.5355148E+00 | 0.9333645E+00 | 0.4442826E+01 | 0.1725460E-01 | 0.1883858E+00 | -0.2428928E+00 | -0.5450707E-01 |
| 45 | 1.189842 | 3.365281 | -0.104697 | 0.2286402E+00 | 0.8060930E+00 | 0.2720189E+01 | 0.7308286E+01 | 0.2480687E-01 | 0.3798138E+00 | -0.5581043E+00 | -0.1782905E+00 |
| 46 | -1.702903 | 2.756272 | -0.401365 | 0.1467973E+00 | 0.5499205E+00 | 0.1090287E+01 | 0.5118903E+01 | 0.5880466E-01 | 0.2089447E+00 | -0.2804092E+00 | -0.7146453E-01 |
| 47 | -1.397452 | 1.747306 | 0.297472 | 0.4131845E-01 | 0.1725750E+00 | 0.6892891E-01 | 0.1971857E+01 | 0.5684415E-01 | 0.4294138E-01 | -0.4273902E-01 | 0.2023677E-03 |
| 48 | 1.825359 | -0.691010 | 0.045086 | 0.8435439E-01 | 0.3388606E+00 | 0.3384197E+00 | 0.3299425E+01 | 0.8415203E-01 | 0.1030620E+00 | -0.1214088E+00 | -0.1834683E-01 |
| 49 | 0.890054 | -2.074858 | 0.241345 | 0.4010460E-01 | 0.1676162E+00 | 0.6429317E-01 | 0.1931765E+01 | 0.6383448E-01 | 0.4142749E-01 | -0.4095093E-01 | 0.4765560E-03 |
| 50 | -0.571173 | -0.372016 | 1.401257 | 0.1919208E+00 | 0.6186310E+00 | 0.1858607E+01 | 0.7112978E+01 | 0.4235511E-01 | 0.2864514E+00 | -0.4182450E+00 | -0.1317936E+00 |
| 51 | 0.179024 | 0.096164 | 1.979114 | 0.2295914E+00 | 0.1043285E+01 | 0.3620317E+01 | 0.5685948E+01 | 0.2221356E-02 | 0.4210502E+00 | -0.5812792E+00 | -0.1602290E+00 |
| 52 | 0.248744 | 1.879440 | 0.002895 | 0.8428359E-01 | 0.3366161E+00 | 0.3353610E+00 | 0.3316780E+01 | 0.8364519E-01 | 0.1026227E+00 | -0.1210915E+00 | -0.1846873E-01 |
| 54 | -3.055568 | -1.785783 | -0.349797 | 0.2302984E+00 | 0.8025546E+00 | 0.2734135E+01 | 0.7429452E+01 | 0.2511147E-01 | 0.3821983E+00 | -0.5637579E+00 | -0.1815596E+00 |
| 55 | -3.198405 | 2.782576 | -0.316744 | 0.2232226E+00 | 0.8221436E+00 | 0.2656754E+01 | 0.6884868E+01 | 0.1653147E-01 | 0.3728719E+00 | -0.5402078E+00 | -0.1673360E+00 |
| 56 | -2.745003 | 1.371945 | -0.041799 | 0.1503777E+00 | 0.6013911E+00 | 0.1208842E+01 | 0.4872611E+01 | 0.3971922E-01 | 0.2223295E+00 | -0.2943113E+00 | -0.7198177E-01 |
| 57 | -0.152191 | 0.472061 | 1.042511 | 0.1806529E+00 | 0.5235378E+00 | 0.1478906E+01 | 0.7598714E+01 | 0.2680479E-01 | 0.2530152E+00 | -0.3751460E+00 | -0.1221308E+00 |
| 58 | 0.883389 | -4.107035 | -0.528713 | 0.2233724E+00 | 0.8210079E+00 | 0.2656150E+01 | 0.6902105E+01 | 0.1623201E-01 | 0.3729464E+00 | -0.5406409E+00 | -0.1676945E+00 |
| 59 | 0.994338 | -3.494282 | 0.812840 | 0.2256573E+00 | 0.7950033E+00 | 0.2643605E+01 | 0.7249808E+01 | 0.3041588E-02 | 0.3726514E+00 | -0.5465520E+00 | -0.1739006E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 29 | -1.589020 | 0.364420 | 0.398068 | 0.1266016E-01 | 0.5583967E-01 | 0.2156345E-02 | 0.8486633E+00 | -0.1294208E+01 | 0.1128116E-01 | -0.8602396E-02 | 0.2678761E-02 |
| 31 | 1.053714 | 0.607854 | 0.426238 | 0.1531923E-01 | 0.7036429E-01 | 0.3902435E-02 | 0.9253845E+00 | -0.1419570E+01 | 0.1444047E-01 | -0.1128986E-01 | 0.3150607E-02 |
| 32 | -1.038594 | 2.110256 | -0.039952 | 0.3157006E-01 | 0.1334705E+00 | 0.2060001E-01 | 0.1628122E+01 | -0.2271042E+01 | 0.3129952E-01 | -0.2923140E-01 | 0.2068118E-02 |
| 37 | -0.395464 | -1.571240 | 0.358544 | 0.1222119E-01 | 0.5464162E-01 | 0.2083328E-02 | 0.8177346E+00 | -0.1305689E+01 | 0.1096870E-01 | -0.8276997E-02 | 0.2691704E-02 |
| 53 | 1.383737 | -1.931008 | -0.064289 | 0.3118346E-01 | 0.1316086E+00 | 0.1992466E-01 | 0.1617593E+01 | -0.2243206E+01 | 0.3080515E-01 | -0.2870815E-01 | 0.2097001E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 27 | 1 | 10 | 1.741745 | 1.741793 | 21 |
| 2 | 59 | 2 | 5 | 1.741794 | 1.741841 | 21 |
| 3 | 30 | 2 | 13 | 1.886871 | 1.887347 | 23 |
| 4 | 58 | 2 | 14 | 1.743741 | 1.743766 | 21 |
| 5 | 49 | 2 | 18 | 2.434810 | 2.435710 | 27 |
| 6 | 38 | 2 | 21 | 1.908756 | 1.909288 | 23 |
| 7 | 44 | 3 | 4 | 1.940167 | 1.940936 | 23 |
| 8 | 41 | 3 | 12 | 1.937073 | 1.937851 | 23 |
| 9 | 45 | 4 | 7 | 1.736479 | 1.736518 | 21 |
| 10 | 26 | 4 | 16 | 1.996674 | 1.997851 | 23 |
| 11 | 43 | 4 | 22 | 1.739518 | 1.739545 | 21 |
| 12 | 52 | 4 | 25 | 2.128404 | 2.129600 | 25 |
| 13 | 35 | 6 | 8 | 2.081834 | 2.083294 | 25 |
| 14 | 50 | 6 | 15 | 1.581418 | 1.581680 | 20 |
| 15 | 34 | 8 | 13 | 1.991028 | 1.991863 | 23 |
| 16 | 42 | 8 | 17 | 1.993063 | 1.993920 | 23 |
| 17 | 54 | 8 | 19 | 1.733849 | 1.733914 | 21 |
| 18 | 36 | 8 | 20 | 1.741563 | 1.741605 | 21 |
| 19 | 55 | 9 | 10 | 1.743981 | 1.744004 | 21 |
| 20 | 46 | 10 | 16 | 1.909967 | 1.910476 | 23 |
| 21 | 56 | 10 | 17 | 1.889287 | 1.889804 | 23 |
| 22 | 47 | 10 | 25 | 2.423203 | 2.424095 | 27 |
| 23 | 40 | 11 | 12 | 1.735873 | 1.735919 | 21 |
| 24 | 48 | 12 | 18 | 2.127624 | 2.128893 | 25 |
| 25 | 33 | 12 | 21 | 1.998976 | 2.000144 | 23 |
| 26 | 39 | 12 | 24 | 1.741094 | 1.741133 | 21 |
| 27 | 28 | 15 | 18 | 1.603680 | 1.603923 | 21 |
| 28 | 51 | 15 | 23 | 1.497894 | 1.497908 | 20 |
| 29 | 57 | 15 | 25 | 1.607330 | 1.607562 | 21 |
Timing
| Factor | |
|---|---|
| Cpu | 8193.92 |
| System | 1028.92 |
| Elapsed | 9568.22 |
Report data
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