GENERAL INFO
| Title: | /PW P01W00O04-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115467 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2O4P |
| 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: | -1 |
| 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 | 0.56 |
| System | 0.00 |
| Elapsed | 0.60 |
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 | -37.0258 | eV |
| Kinetic Energy | 35.5630 | eV |
| Coulomb (Steric+OrbInt) Energy | 6.7196 | eV |
| XC Energy | -48.8817 | eV |
| Solvation | -3.1917 | eV |
| Total Bonding Energy | -46.8166 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000004769 |
| Orthogonalized Fragments: | 0.00008407947840 |
| SCF: | 0.00004104786009 |
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 |
|---|---|---|---|
| 3.30026441 | 2.81697997 | -9.17446339 | 10.14878810 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 1.81408482 | 3.69087879 | 9.42466368 | 6.11390103 | -0.66645436 | -7.92798585 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.959776 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 39.626 | 25.684 | 10.075 | 75.385 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 24.009 | 25.787 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 13.742 | 19.703 | |
| G (kJ.mol-1 // kcal.mol-1) | -4500.8 // -1075.7 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| P | -0.436714 | 0.100373 | 1.025309 |
| O | 0.225079 | 1.585009 | 1.365129 |
| O | 0.594580 | -0.744767 | 0.305802 |
| O | -1.115776 | -0.343326 | 2.297202 |
| O | -1.663536 | 0.470240 | -0.030192 |
| H | 0.916211 | 1.778496 | 0.700016 |
| H | -1.302860 | 0.477945 | -0.939781 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 7 |
| 3,-1 | 6 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -0.436714 | 0.100373 | 1.025309 | 0.2439720E+04 |
| 2 | 0.225079 | 1.585009 | 1.365129 | 0.3187058E+03 |
| 3 | 0.594580 | -0.744767 | 0.305802 | 0.3189320E+03 |
| 4 | -1.115776 | -0.343326 | 2.297202 | 0.3189042E+03 |
| 5 | -1.663536 | 0.470240 | -0.030192 | 0.3187052E+03 |
| 6 | 0.916211 | 1.778496 | 0.700016 | 0.4678271E+00 |
| 7 | -1.302860 | 0.477945 | -0.939781 | 0.4678132E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 8 | -0.015741 | -0.241290 | 0.728957 | 0.2212216E+00 | 0.9455102E+00 | 0.3159393E+01 | 0.5897387E+01 | 0.1819105E-02 | 0.3899200E+00 | -0.5434625E+00 | -0.1535425E+00 |
| 9 | -0.162118 | 0.694714 | 1.142351 | 0.1638889E+00 | 0.3562786E+00 | 0.9307933E+00 | 0.9493051E+01 | 0.6839353E-01 | 0.2003036E+00 | -0.3115375E+00 | -0.1112339E+00 |
| 10 | -1.380736 | 0.475785 | -0.732145 | 0.3367176E+00 | -0.1730528E+01 | 0.6426918E+01 | -0.6489494E+01 | 0.1483068E-01 | 0.1795058E+00 | -0.7916436E+00 | -0.6121378E+00 |
| 11 | -0.913513 | 0.251382 | 0.587163 | 0.1640163E+00 | 0.3578238E+00 | 0.9352919E+00 | 0.9464310E+01 | 0.6792538E-01 | 0.2007438E+00 | -0.3120316E+00 | -0.1112878E+00 |
| 12 | -0.716525 | -0.076447 | 1.544587 | 0.2248840E+00 | 0.9729179E+00 | 0.3348654E+01 | 0.5890259E+01 | 0.2701153E-02 | 0.4009338E+00 | -0.5586381E+00 | -0.1577043E+00 |
| 13 | 0.758464 | 1.731299 | 0.848568 | 0.3367414E+00 | -0.1730797E+01 | 0.6427986E+01 | -0.6489249E+01 | 0.1491379E-01 | 0.1795161E+00 | -0.7917315E+00 | -0.6122154E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 9 | 1 | 2 | 1.660600 | 1.661338 | 20 |
| 2 | 8 | 1 | 3 | 1.515097 | 1.515203 | 19 |
| 3 | 12 | 1 | 4 | 1.508544 | 1.508643 | 20 |
| 4 | 11 | 1 | 5 | 1.660113 | 1.660857 | 20 |
| 5 | 13 | 2 | 6 | 0.978507 | 0.978739 | 17 |
| 6 | 10 | 5 | 7 | 0.978519 | 0.978750 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 60.06 |
| System | 26.44 |
| Elapsed | 90.79 |
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