GENERAL INFO
| Title: | /VMo V00Mo03O10-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/116134 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2Mo3O10 |
| 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: | 0 |
| 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 | 0.36 |
| System | 0.02 |
| Elapsed | 0.40 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.74 |
| System | 0.03 |
| Elapsed | 0.81 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.45 |
| System | 0.03 |
| Elapsed | 0.51 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -77.8481 | eV |
| Kinetic Energy | 105.4681 | eV |
| Coulomb (Steric+OrbInt) Energy | -61.2423 | eV |
| XC Energy | -77.3586 | eV |
| Solvation | -1.3645 | eV |
| Total Bonding Energy | -112.3454 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000023162 |
| Orthogonalized Fragments: | 0.00007749930017 |
| SCF: | 0.00005677305030 |
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 |
|---|---|---|---|
| -1.13199825 | 1.36878018 | 3.00251215 | 3.48856108 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -18.30169182 | 29.29320734 | 9.69448544 | -24.78036385 | 47.34817927 | 43.08205567 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.347755 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.239 | 34.505 | 50.673 | 129.417 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 38.966 | 40.744 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 44.890 | 50.852 | |
| G (kJ.mol-1 // kcal.mol-1) | -10828.2 // -2588 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | 2.585063 | 1.863760 | 12.209729 |
| Mo | 4.326379 | 4.976204 | 11.402989 |
| Mo | 4.349980 | 8.297607 | 12.786581 |
| O | 3.765175 | 5.598432 | 9.898458 |
| O | 5.835865 | 4.206603 | 11.094903 |
| O | 3.910505 | 0.854041 | 11.770284 |
| O | 2.184316 | 1.549920 | 13.854961 |
| O | 4.604088 | 6.404928 | 12.626362 |
| O | 3.382130 | 8.875669 | 11.483139 |
| O | 5.995282 | 9.235739 | 12.717827 |
| O | 3.516158 | 8.611151 | 14.260313 |
| O | 3.063399 | 3.709493 | 12.038400 |
| O | 1.137939 | 1.420196 | 11.067300 |
| H | 0.244671 | 1.493126 | 11.470560 |
| H | 6.411841 | 9.427560 | 13.586741 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 15 |
| 3,-1 | 14 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 2.585063 | 1.863760 | 12.209729 | 0.1240648E+06 |
| 2 | 4.326379 | 4.976204 | 11.402989 | 0.1240648E+06 |
| 3 | 4.349980 | 8.297607 | 12.786581 | 0.1240649E+06 |
| 4 | 3.765175 | 5.598432 | 9.898458 | 0.3195212E+03 |
| 5 | 5.835865 | 4.206603 | 11.094903 | 0.3195201E+03 |
| 6 | 3.910505 | 0.854041 | 11.770284 | 0.3195082E+03 |
| 7 | 2.184316 | 1.549920 | 13.854961 | 0.3195135E+03 |
| 8 | 4.604088 | 6.404928 | 12.626362 | 0.3189506E+03 |
| 9 | 3.382130 | 8.875669 | 11.483139 | 0.3195100E+03 |
| 10 | 5.995282 | 9.235739 | 12.717827 | 0.3188066E+03 |
| 11 | 3.516158 | 8.611151 | 14.260313 | 0.3195147E+03 |
| 12 | 3.063399 | 3.709493 | 12.038400 | 0.3189253E+03 |
| 13 | 1.137939 | 1.420196 | 11.067300 | 0.3188083E+03 |
| 14 | 0.244671 | 1.493126 | 11.470560 | 0.4546716E+00 |
| 15 | 6.411841 | 9.427560 | 13.586741 | 0.4546924E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 16 | 1.804104 | 1.633606 | 11.630595 | 0.1515699E+00 | 0.5732446E+00 | 0.1189377E+01 | 0.5179584E+01 | 0.1111488E+00 | 0.2192561E+00 | -0.2952011E+00 | -0.7594498E-01 |
| 17 | 3.668151 | 4.295450 | 11.731678 | 0.1445451E+00 | 0.6016860E+00 | 0.1159618E+01 | 0.4559483E+01 | 0.1139573E-01 | 0.2145884E+00 | -0.2787553E+00 | -0.6416688E-01 |
| 18 | 2.849218 | 2.833458 | 12.114460 | 0.1381773E+00 | 0.5830610E+00 | 0.1066658E+01 | 0.4364761E+01 | 0.1821350E-01 | 0.2032152E+00 | -0.2606652E+00 | -0.5744998E-01 |
| 19 | 5.135823 | 4.564079 | 11.235632 | 0.2371057E+00 | 0.8300810E+00 | 0.2936632E+01 | 0.7540429E+01 | 0.7476146E-02 | 0.3991454E+00 | -0.5907706E+00 | -0.1916252E+00 |
| 20 | 4.027187 | 5.308921 | 10.595077 | 0.2370559E+00 | 0.8324941E+00 | 0.2943263E+01 | 0.7515938E+01 | 0.8066157E-02 | 0.3994562E+00 | -0.5907890E+00 | -0.1913327E+00 |
| 21 | 4.468680 | 5.741319 | 12.036648 | 0.1442621E+00 | 0.5930417E+00 | 0.1139326E+01 | 0.4610858E+01 | 0.1497748E-01 | 0.2127749E+00 | -0.2772894E+00 | -0.6451449E-01 |
| 22 | 2.372052 | 1.694177 | 13.092002 | 0.2368571E+00 | 0.8337587E+00 | 0.2949609E+01 | 0.7494051E+01 | 0.1022296E-01 | 0.3993027E+00 | -0.5901658E+00 | -0.1908631E+00 |
| 23 | 5.217067 | 8.793013 | 12.780124 | 0.1519159E+00 | 0.5752770E+00 | 0.1196555E+01 | 0.5180938E+01 | 0.1105549E+00 | 0.2200659E+00 | -0.2963126E+00 | -0.7624669E-01 |
| 24 | 6.315625 | 9.382629 | 13.394466 | 0.3295025E+00 | -0.1738777E+01 | 0.6290035E+01 | -0.6229699E+01 | 0.2347237E-02 | 0.1615396E+00 | -0.7577735E+00 | -0.5962339E+00 |
| 25 | 0.446172 | 1.478192 | 11.383996 | 0.3292910E+00 | -0.1734687E+01 | 0.6274458E+01 | -0.6237709E+01 | 0.2357895E-02 | 0.1617385E+00 | -0.7571488E+00 | -0.5954103E+00 |
| 26 | 4.476538 | 7.300068 | 12.688376 | 0.1383628E+00 | 0.5760262E+00 | 0.1055268E+01 | 0.4427956E+01 | 0.1429682E-01 | 0.2022801E+00 | -0.2605537E+00 | -0.5827358E-01 |
| 27 | 3.295793 | 1.321817 | 11.976333 | 0.2362917E+00 | 0.8279319E+00 | 0.2912192E+01 | 0.7516795E+01 | 0.1189297E-01 | 0.3972968E+00 | -0.5876106E+00 | -0.1903138E+00 |
| 28 | 3.829470 | 8.607983 | 12.089334 | 0.2362090E+00 | 0.8285060E+00 | 0.2911104E+01 | 0.7507205E+01 | 0.1215731E-01 | 0.3972412E+00 | -0.5873559E+00 | -0.1901147E+00 |
| 29 | 3.901122 | 8.466431 | 13.575609 | 0.2369273E+00 | 0.8334930E+00 | 0.2949485E+01 | 0.7500149E+01 | 0.1020733E-01 | 0.3993872E+00 | -0.5904012E+00 | -0.1910140E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 27 | 1 | 6 | 1.723206 | 1.723283 | 21 |
| 2 | 22 | 1 | 7 | 1.722174 | 1.722245 | 21 |
| 3 | 18 | 1 | 12 | 1.914390 | 1.914646 | 23 |
| 4 | 16 | 1 | 13 | 1.896329 | 1.897540 | 23 |
| 5 | 20 | 2 | 4 | 1.722130 | 1.722198 | 21 |
| 6 | 19 | 2 | 5 | 1.722136 | 1.722207 | 21 |
| 7 | 21 | 2 | 8 | 1.901319 | 1.901734 | 23 |
| 8 | 17 | 2 | 12 | 1.898269 | 1.898648 | 23 |
| 9 | 26 | 3 | 8 | 1.916371 | 1.916719 | 23 |
| 10 | 28 | 3 | 9 | 1.723326 | 1.723404 | 21 |
| 11 | 23 | 3 | 10 | 1.895214 | 1.896443 | 23 |
| 12 | 29 | 3 | 11 | 1.722050 | 1.722122 | 21 |
| 13 | 24 | 10 | 15 | 0.982512 | 0.982739 | 17 |
| 14 | 25 | 13 | 14 | 0.982784 | 0.983009 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 3065.07 |
| System | 295.24 |
| Elapsed | 3516.02 |
Report data
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