GENERAL INFO
| Title: | /AsMo As00Mo02O07-0H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115311 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | Mo2O7 |
| 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 | 0.68 |
| System | 0.02 |
| Elapsed | 0.73 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.42 |
| System | 0.02 |
| Elapsed | 0.47 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -46.7897 | eV |
| Kinetic Energy | 77.9700 | eV |
| Coulomb (Steric+OrbInt) Energy | -41.5826 | eV |
| XC Energy | -63.2191 | eV |
| Solvation | -7.4998 | eV |
| Total Bonding Energy | -81.1212 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000015773 |
| Orthogonalized Fragments: | 0.00004923205976 |
| SCF: | 0.00003532861462 |
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 |
|---|---|---|---|
| -3.30260956 | -40.42938451 | 5.96635289 | 41.00048449 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 45.76218035 | -39.84090548 | 4.93177446 | -123.39434675 | 30.39678804 | 77.63216640 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.551439 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 43.069 | 31.472 | 25.173 | 99.714 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 16.783 | 18.560 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 25.019 | 30.981 | |
| G (kJ.mol-1 // kcal.mol-1) | -7871.3 // -1881.3 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | -1.099591 | 3.062936 | -0.569824 |
| Mo | 1.930490 | 5.123131 | -0.812729 |
| O | -2.130410 | 4.430815 | -0.143515 |
| O | -1.763430 | 2.260561 | -1.998619 |
| O | 0.701435 | 3.641178 | -0.950616 |
| O | 2.339533 | 5.692900 | -2.435687 |
| O | 3.405571 | 4.567464 | -0.011654 |
| O | 1.239500 | 6.457986 | 0.112209 |
| O | -1.077360 | 1.917551 | 0.777002 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 9 |
| 3,-1 | 8 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -1.099591 | 3.062936 | -0.569824 | 0.1240651E+06 |
| 2 | 1.930490 | 5.123131 | -0.812729 | 0.1240651E+06 |
| 3 | -2.130410 | 4.430815 | -0.143515 | 0.3193041E+03 |
| 4 | -1.763430 | 2.260561 | -1.998619 | 0.3192933E+03 |
| 5 | 0.701435 | 3.641178 | -0.950616 | 0.3188554E+03 |
| 6 | 2.339533 | 5.692900 | -2.435687 | 0.3192929E+03 |
| 7 | 3.405571 | 4.567464 | -0.011654 | 0.3192938E+03 |
| 8 | 1.239500 | 6.457986 | 0.112209 | 0.3193037E+03 |
| 9 | -1.077360 | 1.917551 | 0.777002 | 0.3192925E+03 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 10 | -0.154115 | 3.379841 | -0.765141 | 0.1334292E+00 | 0.5620640E+00 | 0.9773630E+00 | 0.4271483E+01 | 0.1125489E-01 | 0.1937126E+00 | -0.2469093E+00 | -0.5319662E-01 |
| 11 | 2.150277 | 5.428903 | -1.678803 | 0.2106403E+00 | 0.7566520E+00 | 0.2294532E+01 | 0.6791297E+01 | 0.8838148E-02 | 0.3402190E+00 | -0.4912750E+00 | -0.1510560E+00 |
| 12 | 1.562967 | 5.837346 | -0.318856 | 0.2121696E+00 | 0.7655560E+00 | 0.2345796E+01 | 0.6793730E+01 | 0.7840305E-02 | 0.3443002E+00 | -0.4972114E+00 | -0.1529112E+00 |
| 13 | 2.719266 | 4.828297 | -0.385070 | 0.2105674E+00 | 0.7561093E+00 | 0.2291537E+01 | 0.6792253E+01 | 0.9388637E-02 | 0.3400051E+00 | -0.4909829E+00 | -0.1509778E+00 |
| 14 | 1.273504 | 4.350384 | -0.879048 | 0.1331761E+00 | 0.5611511E+00 | 0.9733894E+00 | 0.4264918E+01 | 0.1017908E-01 | 0.1932445E+00 | -0.2462012E+00 | -0.5295673E-01 |
| 15 | -1.651864 | 3.792504 | -0.341849 | 0.2120702E+00 | 0.7651694E+00 | 0.2342727E+01 | 0.6791851E+01 | 0.8250699E-02 | 0.3440664E+00 | -0.4968405E+00 | -0.1527741E+00 |
| 16 | -1.456008 | 2.633923 | -1.331915 | 0.2106366E+00 | 0.7561027E+00 | 0.2292586E+01 | 0.6796033E+01 | 0.8997712E-02 | 0.3401213E+00 | -0.4912168E+00 | -0.1510956E+00 |
| 17 | -1.089752 | 2.450883 | 0.149393 | 0.2105803E+00 | 0.7566910E+00 | 0.2293939E+01 | 0.6787722E+01 | 0.8683443E-02 | 0.3401238E+00 | -0.4910749E+00 | -0.1509511E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 15 | 1 | 2 | 1.765055 | 1.765120 | 21 |
| 2 | 16 | 1 | 3 | 1.768034 | 1.768102 | 21 |
| 3 | 10 | 1 | 4 | 1.929523 | 1.929794 | 23 |
| 4 | 17 | 1 | 8 | 1.768146 | 1.768210 | 21 |
| 5 | 14 | 4 | 9 | 1.930227 | 1.930502 | 23 |
| 6 | 11 | 5 | 9 | 1.768034 | 1.768096 | 21 |
| 7 | 13 | 6 | 9 | 1.768149 | 1.768214 | 21 |
| 8 | 12 | 7 | 9 | 1.764884 | 1.764945 | 21 |
Timing
| Factor | |
|---|---|
| Cpu | 207.47 |
| System | 80.42 |
| Elapsed | 302.58 |
Report data
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