GENERAL INFO
| Title: | /VMo V01Mo03O13-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/116146 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HMo3O13V |
| 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: | -2 |
| 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 | 0.32 |
| System | 0.02 |
| Elapsed | 0.37 |
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 | 0.62 |
| System | 0.03 |
| Elapsed | 0.70 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.40 |
| System | 0.03 |
| Elapsed | 0.47 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -99.7317 | eV |
| Kinetic Energy | 140.7435 | eV |
| Coulomb (Steric+OrbInt) Energy | -68.1920 | eV |
| XC Energy | -115.3163 | eV |
| Solvation | -6.9050 | eV |
| Total Bonding Energy | -149.4015 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000029573 |
| Orthogonalized Fragments: | 0.00011599443121 |
| SCF: | 0.00006608163245 |
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 |
|---|---|---|---|
| 0.26196426 | 2.90809084 | -2.01373076 | 3.54693236 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 3.49369856 | -0.07570909 | 0.17032396 | 13.00567845 | 7.75326078 | -16.49937701 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.407577 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.819 | 34.586 | 79.082 | 158.488 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 44.321 | 46.099 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 66.810 | 72.771 | |
| G (kJ.mol-1 // kcal.mol-1) | -14417.4 // -3445.8 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -1.952370 | 0.114064 | -1.543339 |
| O | 1.081561 | 1.554862 | -1.580385 |
| O | 0.854773 | -1.823555 | -1.529251 |
| O | -1.652336 | -2.461402 | 0.169957 |
| O | 2.943569 | -0.277153 | -2.561489 |
| O | 2.897532 | -0.239623 | 0.198110 |
| O | -1.313443 | 2.664157 | -2.545563 |
| O | -1.218157 | 2.576709 | 0.212959 |
| O | -1.657250 | -2.448277 | -2.591406 |
| O | 0.001287 | -0.043817 | 0.042372 |
| O | 0.691040 | -1.276488 | 2.595472 |
| O | -1.595905 | 0.145299 | 2.455087 |
| O | 0.905768 | 1.525834 | 2.495342 |
| Mo | -0.824460 | 1.661957 | -1.206760 |
| Mo | -1.051966 | -1.591753 | -1.199776 |
| Mo | 1.868283 | -0.193062 | -1.192173 |
| V | -0.037035 | 0.045289 | 1.939802 |
| H | 0.325644 | 2.315028 | 2.495575 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 18 |
| 3,+1 | 4 |
| 3,-1 | 21 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -1.952370 | 0.114064 | -1.543339 | 0.3190815E+03 |
| 2 | 1.081561 | 1.554862 | -1.580385 | 0.3190803E+03 |
| 3 | 0.854773 | -1.823555 | -1.529251 | 0.3190842E+03 |
| 4 | -1.652336 | -2.461402 | 0.169957 | 0.3194736E+03 |
| 5 | 2.943569 | -0.277153 | -2.561489 | 0.3194412E+03 |
| 6 | 2.897532 | -0.239623 | 0.198110 | 0.3194725E+03 |
| 7 | -1.313443 | 2.664157 | -2.545563 | 0.3194398E+03 |
| 8 | -1.218157 | 2.576709 | 0.212959 | 0.3194626E+03 |
| 9 | -1.657250 | -2.448277 | -2.591406 | 0.3194421E+03 |
| 10 | 0.001287 | -0.043817 | 0.042372 | 0.3188307E+03 |
| 11 | 0.691040 | -1.276488 | 2.595472 | 0.3193481E+03 |
| 12 | -1.595905 | 0.145299 | 2.455087 | 0.3193520E+03 |
| 13 | 0.905768 | 1.525834 | 2.495342 | 0.3187872E+03 |
| 14 | -0.824460 | 1.661957 | -1.206760 | 0.1240647E+06 |
| 15 | -1.051966 | -1.591753 | -1.199776 | 0.1240647E+06 |
| 16 | 1.868283 | -0.193062 | -1.192173 | 0.1240647E+06 |
| 17 | -0.037035 | 0.045289 | 1.939802 | 0.1070688E+05 |
| 18 | 0.325644 | 2.315028 | 2.495575 | 0.4689906E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 19 | -0.908240 | 0.053331 | -0.815930 | 0.3445879E-01 | 0.1330061E+00 | 0.2478526E-01 | 0.1890492E+01 | -0.5572498E+01 | 0.3264465E-01 | -0.3203777E-01 | 0.6068835E-03 |
| 25 | 0.477144 | 0.722044 | -0.827031 | 0.3431109E-01 | 0.1329708E+00 | 0.2463402E-01 | 0.1877506E+01 | -0.5282207E+01 | 0.3256402E-01 | -0.3188534E-01 | 0.6786739E-03 |
| 32 | -0.265008 | 1.683728 | 1.199625 | 0.6054673E-02 | 0.2063148E-01 | 0.4782940E-03 | 0.6717908E+00 | -0.2661142E+01 | 0.4016081E-02 | -0.2874293E-02 | 0.1141788E-02 |
| 38 | 0.393173 | -0.874223 | -0.812763 | 0.3474323E-01 | 0.1330963E+00 | 0.2453890E-01 | 0.1915273E+01 | -0.4933931E+01 | 0.3280422E-01 | -0.3233435E-01 | 0.4698670E-03 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 20 | -0.843932 | 0.095058 | 2.207981 | 0.2314333E+00 | 0.9309571E+00 | 0.3648633E+01 | 0.6457434E+01 | 0.1459268E-01 | 0.4056426E+00 | -0.5785459E+00 | -0.1729033E+00 |
| 21 | -0.397745 | 0.777049 | -0.560901 | 0.6378101E-01 | 0.2462137E+00 | 0.1681809E+00 | 0.2849617E+01 | 0.1600103E-01 | 0.7026958E-01 | -0.7898572E-01 | -0.8716143E-02 |
| 22 | 1.439969 | 0.722366 | -1.385287 | 0.1315831E+00 | 0.4846337E+00 | 0.8392157E+00 | 0.4840236E+01 | 0.6099706E-01 | 0.1785115E+00 | -0.2358646E+00 | -0.5735309E-01 |
| 23 | 1.321477 | -1.045019 | -1.359356 | 0.1338357E+00 | 0.4924437E+00 | 0.8705587E+00 | 0.4900159E+01 | 0.6226503E-01 | 0.1826178E+00 | -0.2421247E+00 | -0.5950687E-01 |
| 24 | -0.044820 | -1.699003 | -1.362820 | 0.1339678E+00 | 0.4927611E+00 | 0.8722325E+00 | 0.4905060E+01 | 0.6179101E-01 | 0.1828361E+00 | -0.2424820E+00 | -0.5964586E-01 |
| 26 | -0.236012 | 1.957573 | 1.305147 | 0.6128244E-02 | 0.2169092E-01 | 0.7194882E-03 | 0.6519715E+00 | 0.1799175E+01 | 0.4204397E-02 | -0.2986065E-02 | 0.1218332E-02 |
| 27 | -0.505019 | -0.786770 | -0.558423 | 0.6698723E-01 | 0.2585616E+00 | 0.1884530E+00 | 0.2944665E+01 | 0.1830118E-01 | 0.7481765E-01 | -0.8499490E-01 | -0.1017725E-01 |
| 28 | -1.374339 | -2.047325 | -1.944693 | 0.2237535E+00 | 0.8567406E+00 | 0.2753821E+01 | 0.6633052E+01 | 0.2809664E-01 | 0.3795736E+00 | -0.5449621E+00 | -0.1653885E+00 |
| 29 | -1.374312 | -2.058700 | -0.465897 | 0.2328091E+00 | 0.8064161E+00 | 0.2798460E+01 | 0.7528710E+01 | 0.6697556E-02 | 0.3873724E+00 | -0.5731408E+00 | -0.1857684E+00 |
| 30 | -1.512837 | -0.685687 | -1.369864 | 0.1305865E+00 | 0.4796074E+00 | 0.8223448E+00 | 0.4829376E+01 | 0.6142201E-01 | 0.1764431E+00 | -0.2329843E+00 | -0.5654123E-01 |
| 31 | 0.180165 | 1.590940 | -1.392370 | 0.1350512E+00 | 0.4970291E+00 | 0.8888623E+00 | 0.4928657E+01 | 0.6108140E-01 | 0.1849084E+00 | -0.2455596E+00 | -0.6065115E-01 |
| 33 | 0.899406 | -0.116472 | -0.552303 | 0.6763979E-01 | 0.2622061E+00 | 0.1939308E+00 | 0.2951033E+01 | 0.2021976E-01 | 0.7594181E-01 | -0.8633209E-01 | -0.1039028E-01 |
| 34 | 2.440564 | -0.237702 | -1.925022 | 0.2234193E+00 | 0.8582315E+00 | 0.2751098E+01 | 0.6605055E+01 | 0.2809606E-01 | 0.3792330E+00 | -0.5439081E+00 | -0.1646751E+00 |
| 35 | 2.420859 | -0.218155 | -0.447244 | 0.2326139E+00 | 0.8055780E+00 | 0.2793918E+01 | 0.7526011E+01 | 0.6806984E-02 | 0.3868792E+00 | -0.5723639E+00 | -0.1854847E+00 |
| 36 | 0.419605 | 0.803320 | 2.218190 | 0.1366906E+00 | 0.5716447E+00 | 0.1214146E+01 | 0.4372383E+01 | 0.9251126E-01 | 0.1994179E+00 | -0.2559245E+00 | -0.5650667E-01 |
| 37 | -1.407685 | 0.837029 | -1.373222 | 0.1353820E+00 | 0.4979841E+00 | 0.8925323E+00 | 0.4939306E+01 | 0.6329419E-01 | 0.1854847E+00 | -0.2464733E+00 | -0.6098865E-01 |
| 39 | -0.017354 | 0.000644 | 0.987240 | 0.1116677E+00 | 0.5113889E+00 | 0.8303303E+00 | 0.3489322E+01 | 0.1755687E-01 | 0.1595815E+00 | -0.1913158E+00 | -0.3173427E-01 |
| 40 | 0.337598 | -0.639648 | 2.280424 | 0.2312757E+00 | 0.9238309E+00 | 0.3611898E+01 | 0.6499859E+01 | 0.1508241E-01 | 0.4041706E+00 | -0.5773834E+00 | -0.1732129E+00 |
| 41 | -1.084958 | 2.195875 | -1.922941 | 0.2238474E+00 | 0.8560459E+00 | 0.2751287E+01 | 0.6643082E+01 | 0.2554027E-01 | 0.3796236E+00 | -0.5452357E+00 | -0.1656121E+00 |
| 42 | -1.035623 | 2.152565 | -0.446085 | 0.2304167E+00 | 0.8004212E+00 | 0.2740922E+01 | 0.7455633E+01 | 0.4378828E-02 | 0.3820555E+00 | -0.5640057E+00 | -0.1819502E+00 |
| 43 | 0.456737 | 2.132024 | 2.494731 | 0.3364548E+00 | -0.1689730E+01 | 0.6195812E+01 | -0.6637538E+01 | 0.2841544E-02 | 0.1856970E+00 | -0.7938265E+00 | -0.6081295E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 37 | 1 | 3 | 1.944592 | 1.945132 | 23 |
| 2 | 30 | 1 | 4 | 1.959228 | 1.959817 | 23 |
| 3 | 31 | 2 | 3 | 1.945245 | 1.945800 | 23 |
| 4 | 22 | 2 | 6 | 1.955730 | 1.956304 | 23 |
| 5 | 41 | 3 | 10 | 1.742384 | 1.742390 | 20 |
| 6 | 42 | 3 | 11 | 1.734177 | 1.734226 | 21 |
| 7 | 21 | 3 | 13 | 2.269770 | 2.270202 | 27 |
| 8 | 24 | 4 | 5 | 1.948830 | 1.949381 | 23 |
| 9 | 29 | 4 | 7 | 1.730001 | 1.730059 | 21 |
| 10 | 28 | 4 | 12 | 1.742595 | 1.742607 | 20 |
| 11 | 27 | 4 | 13 | 2.246860 | 2.247280 | 26 |
| 12 | 23 | 5 | 6 | 1.949188 | 1.949712 | 23 |
| 13 | 34 | 6 | 8 | 1.743082 | 1.743093 | 20 |
| 14 | 35 | 6 | 9 | 1.730436 | 1.730488 | 21 |
| 15 | 33 | 6 | 13 | 2.243223 | 2.243702 | 25 |
| 16 | 26 | 11 | 17 | 3.290086 | 3.308925 | 37 |
| 17 | 39 | 13 | 14 | 1.899907 | 1.899925 | 23 |
| 18 | 40 | 14 | 15 | 1.645324 | 1.645427 | 21 |
| 19 | 20 | 14 | 16 | 1.644870 | 1.644957 | 21 |
| 20 | 36 | 14 | 17 | 1.841064 | 1.841776 | 21 |
| 21 | 43 | 17 | 18 | 0.979474 | 0.979590 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 1398.08 |
| System | 274.01 |
| Elapsed | 1746.62 |
Report data
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