GENERAL INFO
| Title: | /AsMo As01Mo00O04-3H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115272 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H3AsO4 |
| 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: | 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 | 0.63 |
| System | 0.03 |
| Elapsed | 0.69 |
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 | -34.7226 | eV |
| Kinetic Energy | 41.2876 | eV |
| Coulomb (Steric+OrbInt) Energy | -6.9094 | eV |
| XC Energy | -40.9782 | eV |
| Solvation | -0.7459 | eV |
| Total Bonding Energy | -42.0686 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000005266 |
| Orthogonalized Fragments: | 0.00004160787110 |
| SCF: | 0.00002748388421 |
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 |
|---|---|---|---|
| -2.99767440 | 3.17473325 | -0.64737625 | 4.41407736 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 3.92615428 | 5.54227354 | -3.00439560 | -3.53749816 | 2.78576067 | -0.38865611 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.133329 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 40.762 | 26.297 | 22.093 | 89.152 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 29.484 | 31.261 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 18.866 | 24.828 | |
| G (kJ.mol-1 // kcal.mol-1) | -4036.9 // -964.9 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| As | -0.251691 | 0.150212 | 0.903099 |
| O | 0.452241 | 1.648592 | 1.529706 |
| O | 0.735347 | -0.993286 | 0.264115 |
| O | -1.058758 | -0.444178 | 2.358055 |
| O | -1.514308 | 0.821598 | -0.151466 |
| H | 0.966622 | 2.075895 | 0.809047 |
| H | -1.728193 | 0.216402 | 2.644851 |
| H | -1.823781 | 0.097510 | -0.741092 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 8 |
| 3,-1 | 7 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -0.251691 | 0.150212 | 0.903099 | 0.4276104E+05 |
| 2 | 0.452241 | 1.648592 | 1.529706 | 0.3189140E+03 |
| 3 | 0.735347 | -0.993286 | 0.264115 | 0.3193605E+03 |
| 4 | -1.058758 | -0.444178 | 2.358055 | 0.3189081E+03 |
| 5 | -1.514308 | 0.821598 | -0.151466 | 0.3189454E+03 |
| 6 | 0.966622 | 2.075895 | 0.809047 | 0.4568914E+00 |
| 7 | -1.728193 | 0.216402 | 2.644851 | 0.4578779E+00 |
| 8 | -1.823781 | 0.097510 | -0.741092 | 0.4569420E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 9 | -0.650330 | -0.118760 | 1.600599 | 0.1607618E+00 | 0.3718829E+00 | 0.8642184E+00 | 0.8807343E+01 | 0.7741642E-01 | 0.1984513E+00 | -0.3039320E+00 | -0.1054806E+00 |
| 10 | -0.860530 | 0.456114 | 0.390139 | 0.1574347E+00 | 0.3554415E+00 | 0.7995580E+00 | 0.8899091E+01 | 0.8119016E-01 | 0.1910363E+00 | -0.2932123E+00 | -0.1021760E+00 |
| 11 | 0.093896 | 0.872214 | 1.186761 | 0.1597048E+00 | 0.3645198E+00 | 0.8409703E+00 | 0.8886998E+01 | 0.6726122E-01 | 0.1957319E+00 | -0.3003339E+00 | -0.1046020E+00 |
| 12 | 0.230623 | -0.408482 | 0.591245 | 0.2110158E+00 | 0.5995106E+00 | 0.1757611E+01 | 0.8596887E+01 | 0.6067821E-02 | 0.3146653E+00 | -0.4794529E+00 | -0.1647876E+00 |
| 13 | -1.576753 | 0.071815 | 2.576376 | 0.3314834E+00 | -0.1742687E+01 | 0.6330129E+01 | -0.6278125E+01 | 0.1600009E-01 | 0.1654191E+00 | -0.7665101E+00 | -0.6010910E+00 |
| 14 | -1.751263 | 0.256110 | -0.606874 | 0.3312161E+00 | -0.1746164E+01 | 0.6323171E+01 | -0.6257206E+01 | 0.1677518E-01 | 0.1642272E+00 | -0.7649955E+00 | -0.6007683E+00 |
| 15 | 0.850230 | 1.976491 | 0.966714 | 0.3314940E+00 | -0.1752255E+01 | 0.6345341E+01 | -0.6244177E+01 | 0.1681196E-01 | 0.1638488E+00 | -0.7657614E+00 | -0.6019126E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 11 | 1 | 2 | 1.770113 | 1.770606 | 21 |
| 2 | 12 | 1 | 3 | 1.640162 | 1.640175 | 19 |
| 3 | 9 | 1 | 4 | 1.766791 | 1.767337 | 21 |
| 4 | 10 | 1 | 5 | 1.776815 | 1.777254 | 21 |
| 5 | 15 | 2 | 6 | 0.983120 | 0.983441 | 17 |
| 6 | 13 | 4 | 7 | 0.983240 | 0.983579 | 18 |
| 7 | 14 | 5 | 8 | 0.983735 | 0.984040 | 19 |
Timing
| Factor | |
|---|---|
| Cpu | 107.62 |
| System | 40.73 |
| Elapsed | 156.07 |
Report data
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