GENERAL INFO
| Title: | /PW P01W00O04-3H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115469 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H3O4P |
| 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 | 0.33 |
| System | 0.01 |
| Elapsed | 0.37 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.54 |
| System | 0.03 |
| Elapsed | 0.60 |
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 | -41.1869 | eV |
| Kinetic Energy | 35.0857 | eV |
| Coulomb (Steric+OrbInt) Energy | 5.7787 | eV |
| XC Energy | -45.2409 | eV |
| Solvation | -0.7518 | eV |
| Total Bonding Energy | -46.3153 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000004797 |
| Orthogonalized Fragments: | 0.00006163605712 |
| SCF: | 0.00004139973848 |
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 |
|---|---|---|---|
| -3.23511369 | 3.34995148 | -0.39299021 | 4.67360426 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 3.68244211 | 4.98494427 | -3.50869470 | -3.41482365 | 3.00585336 | -0.26761846 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.247819 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 39.657 | 25.743 | 14.087 | 79.486 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 31.157 | 32.934 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 16.085 | 22.047 | |
| G (kJ.mol-1 // kcal.mol-1) | -4427.6 // -1058.2 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| P | -0.276437 | 0.185464 | 0.920997 |
| O | 0.398789 | 1.529606 | 1.487724 |
| O | 0.616495 | -0.839845 | 0.319902 |
| O | -1.008160 | -0.389850 | 2.229039 |
| O | -1.415305 | 0.783540 | -0.054294 |
| H | 0.912600 | 1.997161 | 0.794714 |
| H | -1.695161 | 0.218768 | 2.575411 |
| H | -1.755340 | 0.087903 | -0.657178 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 8 |
| 3,-1 | 7 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -0.276437 | 0.185464 | 0.920997 | 0.2439687E+04 |
| 2 | 0.398789 | 1.529606 | 1.487724 | 0.3186643E+03 |
| 3 | 0.616495 | -0.839845 | 0.319902 | 0.3190277E+03 |
| 4 | -1.008160 | -0.389850 | 2.229039 | 0.3186599E+03 |
| 5 | -1.415305 | 0.783540 | -0.054294 | 0.3186906E+03 |
| 6 | 0.912600 | 1.997161 | 0.794714 | 0.4538160E+00 |
| 7 | -1.695161 | 0.218768 | 2.575411 | 0.4551664E+00 |
| 8 | -1.755340 | 0.087903 | -0.657178 | 0.4541576E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 9 | -0.586308 | -0.023688 | 1.447857 | 0.1842387E+00 | 0.5101735E+00 | 0.1543760E+01 | 0.8057432E+01 | 0.8807331E-01 | 0.2563076E+00 | -0.3850719E+00 | -0.1287642E+00 |
| 10 | -0.738668 | 0.407474 | 0.523319 | 0.1812122E+00 | 0.4848788E+00 | 0.1415858E+01 | 0.8246932E+01 | 0.1006080E+00 | 0.2474282E+00 | -0.3736368E+00 | -0.1262085E+00 |
| 11 | 0.001562 | 0.730885 | 1.129119 | 0.1837343E+00 | 0.5029924E+00 | 0.1519372E+01 | 0.8135209E+01 | 0.6906766E-01 | 0.2543299E+00 | -0.3829117E+00 | -0.1285818E+00 |
| 12 | 0.089353 | -0.235598 | 0.675839 | 0.2349147E+00 | 0.1118232E+01 | 0.3935555E+01 | 0.5511437E+01 | 0.1875587E-01 | 0.4431665E+00 | -0.6067750E+00 | -0.1636084E+00 |
| 13 | -1.541300 | 0.087244 | 2.494545 | 0.3315182E+00 | -0.1774415E+01 | 0.6431180E+01 | -0.6166949E+01 | 0.9625182E-02 | 0.1602111E+00 | -0.7640259E+00 | -0.6038148E+00 |
| 14 | -1.676951 | 0.238665 | -0.521183 | 0.3314155E+00 | -0.1783112E+01 | 0.6437121E+01 | -0.6133700E+01 | 0.1108935E-01 | 0.1585261E+00 | -0.7628302E+00 | -0.6043042E+00 |
| 15 | 0.797102 | 1.889919 | 0.944740 | 0.3309630E+00 | -0.1778662E+01 | 0.6426179E+01 | -0.6135063E+01 | 0.1022509E-01 | 0.1582314E+00 | -0.7611282E+00 | -0.6028968E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 11 | 1 | 2 | 1.607428 | 1.608215 | 21 |
| 2 | 12 | 1 | 3 | 1.486574 | 1.486589 | 19 |
| 3 | 9 | 1 | 4 | 1.605422 | 1.606686 | 21 |
| 4 | 10 | 1 | 5 | 1.614283 | 1.614956 | 21 |
| 5 | 15 | 2 | 6 | 0.981261 | 0.981619 | 17 |
| 6 | 13 | 4 | 7 | 0.980998 | 0.981373 | 18 |
| 7 | 14 | 5 | 8 | 0.981328 | 0.981674 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 80.64 |
| System | 32.70 |
| Elapsed | 119.24 |
Report data
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