GENERAL INFO
| Title: | /PMo P00Mo01O04-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114971 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2MoO4 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(2) |
| 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 | 0.32 |
| 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 | 0.42 |
| System | 0.01 |
| Elapsed | 0.47 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -30.2160 | eV |
| Kinetic Energy | 43.1025 | eV |
| Coulomb (Steric+OrbInt) Energy | -25.3225 | eV |
| XC Energy | -33.8614 | eV |
| Solvation | -0.6622 | eV |
| Total Bonding Energy | -46.9596 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000008461 |
| Orthogonalized Fragments: | 0.00002687089689 |
| SCF: | 0.00002583309560 |
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 |
|---|---|---|---|
| 0.00000000 | 0.00000000 | -3.80218020 | 3.80218020 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 7.59697507 | -3.36084229 | -0.00000000 | -9.60264174 | 0.00000000 | 2.00566667 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.832542 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 41.191 | 25.132 | 15.811 | 82.133 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 21.912 | 23.690 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 16.895 | 22.857 | |
| G (kJ.mol-1 // kcal.mol-1) | -4531.8 // -1083.1 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| Mo | 0.000000 | 0.000000 | -0.696792 |
| O | 0.953617 | 1.039180 | 0.298153 |
| O | 1.108331 | -1.117459 | -1.769180 |
| O | -0.953617 | -1.039180 | 0.298153 |
| O | -1.108331 | 1.117459 | -1.769180 |
| H | 1.991000 | -0.746968 | -1.986772 |
| H | -1.991000 | 0.746968 | -1.986772 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 7 |
| 3,-1 | 6 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.000000 | 0.000000 | -0.696792 | 0.1240651E+06 |
| 2 | 0.953617 | 1.039180 | 0.298153 | 0.3194829E+03 |
| 3 | 1.108331 | -1.117459 | -1.769180 | 0.3187869E+03 |
| 4 | -0.953617 | -1.039180 | 0.298153 | 0.3194830E+03 |
| 5 | -1.108331 | 1.117459 | -1.769180 | 0.3187868E+03 |
| 6 | 1.991000 | -0.746968 | -1.986772 | 0.4573208E+00 |
| 7 | -1.991000 | 0.746968 | -1.986772 | 0.4573227E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 8 | 0.510036 | 0.555803 | -0.161905 | 0.2342820E+00 | 0.8273431E+00 | 0.2881341E+01 | 0.7415816E+01 | 0.1404357E-01 | 0.3935332E+00 | -0.5802306E+00 | -0.1866974E+00 |
| 9 | 0.604755 | -0.568251 | -1.259678 | 0.1483844E+00 | 0.5636677E+00 | 0.1139999E+01 | 0.5084371E+01 | 0.1084673E+00 | 0.2133569E+00 | -0.2857969E+00 | -0.7244002E-01 |
| 10 | 1.791907 | -0.826675 | -1.935938 | 0.3305099E+00 | -0.1728420E+01 | 0.6288171E+01 | -0.6298994E+01 | 0.1854252E-02 | 0.1655678E+00 | -0.7632408E+00 | -0.5976729E+00 |
| 11 | -0.510036 | -0.555803 | -0.161905 | 0.2342820E+00 | 0.8273431E+00 | 0.2881341E+01 | 0.7415816E+01 | 0.1404357E-01 | 0.3935332E+00 | -0.5802306E+00 | -0.1866974E+00 |
| 12 | -0.604755 | 0.568251 | -1.259678 | 0.1483844E+00 | 0.5636677E+00 | 0.1139999E+01 | 0.5084371E+01 | 0.1084673E+00 | 0.2133569E+00 | -0.2857969E+00 | -0.7244002E-01 |
| 13 | -1.791907 | 0.826675 | -1.935938 | 0.3305099E+00 | -0.1728420E+01 | 0.6288171E+01 | -0.6298994E+01 | 0.1854252E-02 | 0.1655678E+00 | -0.7632408E+00 | -0.5976729E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 8 | 1 | 2 | 1.726035 | 1.726104 | 21 |
| 2 | 9 | 1 | 3 | 1.904502 | 1.905675 | 23 |
| 3 | 11 | 1 | 4 | 1.726035 | 1.726102 | 21 |
| 4 | 12 | 1 | 5 | 1.904502 | 1.905672 | 23 |
| 5 | 10 | 3 | 6 | 0.981690 | 0.981900 | 18 |
| 6 | 13 | 5 | 7 | 0.981690 | 0.981898 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 73.94 |
| System | 27.18 |
| Elapsed | 106.49 |
Report data
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