GENERAL INFO
| Title: | /AsMo As01Mo00O04-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115279 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HAsO4 |
| 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 | 0.63 |
| System | 0.02 |
| Elapsed | 0.70 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.42 |
| System | 0.01 |
| Elapsed | 0.48 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -26.9510 | eV |
| Kinetic Energy | 41.0044 | eV |
| Coulomb (Steric+OrbInt) Energy | 1.7898 | eV |
| XC Energy | -47.8601 | eV |
| Solvation | -10.0424 | eV |
| Total Bonding Energy | -42.0592 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000005215 |
| Orthogonalized Fragments: | 0.00003447372023 |
| SCF: | 0.00001733593022 |
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 |
|---|---|---|---|
| 0.52951997 | -2.36236391 | -11.88372876 | 12.12782601 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 7.29110846 | 0.70901695 | 8.32730386 | 0.23756219 | -2.73901598 | -7.52867065 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.557424 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 40.719 | 26.174 | 12.558 | 79.452 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 15.014 | 16.792 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 14.121 | 20.082 | |
| G (kJ.mol-1 // kcal.mol-1) | -4084.5 // -976.2 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| As | -0.264044 | 0.169053 | 1.024665 |
| O | 0.530495 | 1.580598 | 1.528334 |
| O | 0.735457 | -0.993644 | 0.289309 |
| O | -1.361121 | -0.480048 | 2.149710 |
| O | -1.332770 | 0.847108 | -0.369312 |
| H | -1.824306 | 0.071787 | -0.709969 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 6 |
| 3,-1 | 5 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -0.264044 | 0.169053 | 1.024665 | 0.4276109E+05 |
| 2 | 0.530495 | 1.580598 | 1.528334 | 0.3191174E+03 |
| 3 | 0.735457 | -0.993644 | 0.289309 | 0.3191327E+03 |
| 4 | -1.361121 | -0.480048 | 2.149710 | 0.3191333E+03 |
| 5 | -1.332770 | 0.847108 | -0.369312 | 0.3189028E+03 |
| 6 | -1.824306 | 0.071787 | -0.709969 | 0.4770567E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 7 | 0.219015 | -0.393490 | 0.666839 | 0.1849356E+00 | 0.4835158E+00 | 0.1232244E+01 | 0.8555326E+01 | 0.1268546E-01 | 0.2529458E+00 | -0.3850126E+00 | -0.1320668E+00 |
| 8 | 0.119801 | 0.853535 | 1.267293 | 0.1867817E+00 | 0.4897675E+00 | 0.1268655E+01 | 0.8587110E+01 | 0.8185093E-02 | 0.2568649E+00 | -0.3912879E+00 | -0.1344230E+00 |
| 9 | -0.796784 | -0.144656 | 1.568168 | 0.1850244E+00 | 0.4844105E+00 | 0.1235011E+01 | 0.8546363E+01 | 0.1253335E-01 | 0.2532329E+00 | -0.3853632E+00 | -0.1321303E+00 |
| 10 | -0.781920 | 0.477293 | 0.354874 | 0.1235946E+00 | 0.2533033E+00 | 0.4134856E+00 | 0.8342660E+01 | 0.5952688E-01 | 0.1302682E+00 | -0.1972106E+00 | -0.6694236E-01 |
| 11 | -1.708986 | 0.249661 | -0.628933 | 0.3372870E+00 | -0.1638166E+01 | 0.6210204E+01 | -0.6874714E+01 | 0.1747769E-01 | 0.1962191E+00 | -0.8019797E+00 | -0.6057606E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 8 | 1 | 2 | 1.696300 | 1.696312 | 21 |
| 2 | 7 | 1 | 3 | 1.700475 | 1.700488 | 21 |
| 3 | 9 | 1 | 4 | 1.700187 | 1.700201 | 21 |
| 4 | 10 | 1 | 5 | 1.882845 | 1.883242 | 22 |
| 5 | 11 | 5 | 6 | 0.979172 | 0.979281 | 16 |
Timing
| Factor | |
|---|---|
| Cpu | 68.60 |
| System | 29.71 |
| Elapsed | 103.57 |
Report data
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