GENERAL INFO
| Title: | /AsMo As00Mo01O04-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115310 |
| 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 | 0.31 |
| System | 0.03 |
| Elapsed | 0.37 |
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 | 0.41 |
| System | 0.02 |
| Elapsed | 0.47 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -30.2036 | eV |
| Kinetic Energy | 43.0380 | eV |
| Coulomb (Steric+OrbInt) Energy | -25.2817 | eV |
| XC Energy | -33.8499 | eV |
| Solvation | -0.6625 | eV |
| Total Bonding Energy | -46.9597 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000008461 |
| Orthogonalized Fragments: | 0.00002685681748 |
| SCF: | 0.00002582013555 |
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 | -3.80525612 | 3.80525612 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 7.59327173 | -3.35632891 | -0.00000000 | -9.60768585 | 0.00000000 | 2.01441412 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.832457 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 41.191 | 25.132 | 15.808 | 82.131 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 21.910 | 23.688 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 16.897 | 22.859 | |
| 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 | -0.696765 |
| O | 0.953462 | 1.039336 | 0.298483 |
| O | 1.108480 | -1.117752 | -1.769062 |
| O | -0.953462 | -1.039336 | 0.298483 |
| O | -1.108480 | 1.117752 | -1.769062 |
| H | 1.990907 | -0.747009 | -1.987234 |
| H | -1.990907 | 0.747009 | -1.987234 |
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 | -0.696765 | 0.1240651E+06 |
| 2 | 0.953462 | 1.039336 | 0.298483 | 0.3194831E+03 |
| 3 | 1.108480 | -1.117752 | -1.769062 | 0.3187870E+03 |
| 4 | -0.953462 | -1.039336 | 0.298483 | 0.3194831E+03 |
| 5 | -1.108480 | 1.117752 | -1.769062 | 0.3187870E+03 |
| 6 | 1.990907 | -0.747009 | -1.987234 | 0.4573210E+00 |
| 7 | -1.990907 | 0.747009 | -1.987234 | 0.4573228E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 8 | -1.791866 | 0.826773 | -1.936270 | 0.3305052E+00 | -0.1728332E+01 | 0.6287883E+01 | -0.6299167E+01 | 0.1852981E-02 | 0.1655718E+00 | -0.7632267E+00 | -0.5976549E+00 |
| 9 | 0.509951 | 0.555881 | -0.161724 | 0.2341827E+00 | 0.8269489E+00 | 0.2878239E+01 | 0.7414115E+01 | 0.1404606E-01 | 0.3932871E+00 | -0.5798369E+00 | -0.1865498E+00 |
| 10 | 0.604827 | -0.568378 | -1.259620 | 0.1483173E+00 | 0.5633179E+00 | 0.1138610E+01 | 0.5083693E+01 | 0.1084779E+00 | 0.2132086E+00 | -0.2855878E+00 | -0.7237915E-01 |
| 11 | -0.604827 | 0.568378 | -1.259620 | 0.1483173E+00 | 0.5633179E+00 | 0.1138610E+01 | 0.5083693E+01 | 0.1084779E+00 | 0.2132086E+00 | -0.2855878E+00 | -0.7237915E-01 |
| 12 | -0.509951 | -0.555881 | -0.161724 | 0.2341827E+00 | 0.8269489E+00 | 0.2878239E+01 | 0.7414115E+01 | 0.1404606E-01 | 0.3932871E+00 | -0.5798369E+00 | -0.1865498E+00 |
| 13 | 1.791866 | -0.826773 | -1.936270 | 0.3305052E+00 | -0.1728332E+01 | 0.6287883E+01 | -0.6299167E+01 | 0.1852981E-02 | 0.1655718E+00 | -0.7632267E+00 | -0.5976549E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 9 | 1 | 2 | 1.726218 | 1.726287 | 21 |
| 2 | 10 | 1 | 3 | 1.904709 | 1.905883 | 23 |
| 3 | 12 | 1 | 4 | 1.726218 | 1.726285 | 21 |
| 4 | 11 | 1 | 5 | 1.904709 | 1.905880 | 23 |
| 5 | 13 | 3 | 6 | 0.981696 | 0.981905 | 18 |
| 6 | 8 | 5 | 7 | 0.981696 | 0.981904 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 47.12 |
| System | 20.22 |
| Elapsed | 70.83 |
Report data
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